MiMeDB: Showing metabocard for Cholyl-L-dopa (MMDBc0057231)

Microbial

Human

Co-metabolite

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-11-10 23:34:10 UTC

Update Date

2025-11-05 17:13:05 UTC

Metabolite ID

MMDBc0057231

Metabolite Identification

Common Name

Cholyl-L-dopa

Description

Cholyl-L-dopa is a bile acid derivative belonging to the class of amino acid conjugates. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and potential applications.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652308302119412D          

 42 46  0  0  0  0            999 V2000
    9.2792   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -3.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8214   -0.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -4.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 12 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 35 42  1  0  0  0  0
M  END

HMDB0242386
     RDKit          3D
Cholyl-L-dopa
 91 95  0  0  0  0  0  0  0  0999 V2000
    0.8428    2.9426   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    2.3515   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    1.9135   -2.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.8733   -2.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    0.9300   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    1.8336   -0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095   -0.1922   -1.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -0.1797   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6548    0.3009   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7231    0.3030   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328   -0.7603    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6344   -0.7605    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7771    0.3042    1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7917    0.2924    2.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028    1.3609    1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9468    2.4620    2.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8900    1.3343    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159   -1.4791    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -2.4516   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -1.7740    1.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    1.6200   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049    1.0047   -3.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    0.0284   -2.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    0.3225   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371   -0.4987   -0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1105   -2.8278   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997   -2.2684   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7385   -1.4194    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7309   -2.1343    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524   -1.0486    2.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2775   -1.6542    3.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    0.0062    2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3363    0.3432    2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0357   -0.0205    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -0.4749   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -1.0159   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 12 13  2  0
 13 14  1  0
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 15 17  2  0
  8 18  1  0
 18 19  2  0
 18 20  1  0
  2 21  1  0
 21 22  1  0
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 40 88  1  0
 42 89  1  0
 42 90  1  0
 42 91  1  0
M  END


  Mrv1652308302119412D          

 42 46  0  0  0  0            999 V2000
    9.2792   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -3.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -0.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -4.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 12 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 35 42  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057231

> <DATABASE_NAME>
MIME

> <SMILES>
CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C33H49NO8/c1-17(4-9-29(40)34-24(31(41)42)12-18-5-8-25(36)26(37)13-18)21-6-7-22-30-23(16-28(39)33(21,22)3)32(2)11-10-20(35)14-19(32)15-27(30)38/h5,8,13,17,19-24,27-28,30,35-39H,4,6-7,9-12,14-16H2,1-3H3,(H,34,40)(H,41,42)

> <INCHI_KEY>
BKUPZHCMTLXWET-UHFFFAOYSA-N

> <FORMULA>
C33H49NO8

> <MOLECULAR_WEIGHT>
587.754

> <EXACT_MASS>
587.345817542

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.07583006588096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propanoic acid

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.9951711836666655

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.287042387100357

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.515662775403055

> <JCHEM_PKA_STRONGEST_BASIC>
-0.158744906854147

> <JCHEM_POLAR_SURFACE_AREA>
167.55

> <JCHEM_REFRACTIVITY>
156.66749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242386
     RDKit          3D
Cholyl-L-dopa
 91 95  0  0  0  0  0  0  0  0999 V2000
    0.8428    2.9426   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    2.3515   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    1.9135   -2.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.8733   -2.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    0.9300   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    1.8336   -0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095   -0.1922   -1.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -0.1797   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6548    0.3009   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7231    0.3030   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328   -0.7603    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6344   -0.7605    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7771    0.3042    1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7917    0.2924    2.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028    1.3609    1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9468    2.4620    2.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8900    1.3343    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159   -1.4791    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -2.4516   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -1.7740    1.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    1.6200   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049    1.0047   -3.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    0.0284   -2.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    0.3225   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371   -0.4987   -0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740   -1.9230   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -2.8278   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997   -2.2684   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7385   -1.4194    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7309   -2.1343    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524   -1.0486    2.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2775   -1.6542    3.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    0.0062    2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3363    0.3432    2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704   -0.8748    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3513   -1.8257    2.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -0.5077    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.8404    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    0.9700    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    0.2715    1.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051    0.5730   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -0.6475   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    3.7283   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    2.3642    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922    3.6494   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    3.3714   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    2.8554   -2.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    1.8227   -3.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956    0.8439   -3.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -0.1819   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -0.9629   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185    0.5718    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9053   -0.4327   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5263    1.3046   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139   -1.5772   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3197   -1.5818    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9509    1.0204    3.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6479    2.5377    3.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134    2.1741    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399   -2.7222    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    2.3933   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    1.7944   -3.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    0.4544   -3.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    0.3343   -3.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -0.9975   -3.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253    1.3947   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609    0.0025   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889   -2.1589   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686   -3.7335   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9421   -2.1041   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4025   -3.3434   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3718   -0.5844    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4759   -2.6203    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2692   -2.8909    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1655   -0.5654    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9650   -0.9872    3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2122    0.9567    2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4499   -0.2212    4.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703    0.8696    2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925    1.0440    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891   -1.4901    3.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406   -2.8638    2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928   -1.7757    3.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -1.2749    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    0.9451    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499    1.6824    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148    2.0416    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -0.0205    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -0.4749   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -1.0159   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -1.5302   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
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 15 17  2  0
  8 18  1  0
 18 19  2  0
 18 20  1  0
  2 21  1  0
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 41 24  1  0
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 42 91  1  0
M  END

HEADER    PROTEIN                                 30-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-AUG-21         0                                  
HETATM    1  O   UNK     0      17.321  -6.100   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.988  -5.330   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.654  -6.100   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      15.988  -3.790   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      14.654  -3.020   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      13.320  -3.790   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.320  -5.330   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.987  -3.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.653  -3.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.319  -3.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.319  -1.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.986  -3.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.825  -5.322   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.318  -5.642   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.548  -4.308   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.042  -3.988   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.011  -5.133   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.487  -6.597   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.505  -4.812   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.029  -3.348   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.477  -3.028   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.953  -1.563   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.459  -1.243   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.077  -0.419   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.584  -0.739   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.060  -2.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.090  -1.059   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.566  -2.524   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.596  -1.379   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.103  -1.699   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.133  -0.555   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.579  -3.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.723  -2.133   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.321  -3.020   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.655  -3.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.989  -3.020   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.322  -3.790   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.322  -5.330   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      22.656  -6.100   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.989  -6.100   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      19.989  -7.640   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      18.655  -5.330   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   16   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   12   15   33                                             
CONECT   33   32                                                            
CONECT   34    4   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0242386
HETATM    1  C1  UNL     1       0.843   2.943  -0.504  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.352   2.352  -1.749  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.384   1.913  -2.724  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.365   0.873  -2.494  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.385   0.930  -1.464  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.508   1.834  -0.644  1.00  0.00           O  
HETATM    7  N1  UNL     1       4.310  -0.192  -1.447  1.00  0.00           N  
HETATM    8  C6  UNL     1       5.352  -0.180  -0.436  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.655   0.301  -1.045  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.723   0.303  -0.041  1.00  0.00           C  
HETATM   11  C9  UNL     1       8.633  -0.760   0.051  1.00  0.00           C  
HETATM   12  C10 UNL     1       9.634  -0.760   0.985  1.00  0.00           C  
HETATM   13  C11 UNL     1       9.777   0.304   1.878  1.00  0.00           C  
HETATM   14  O2  UNL     1      10.792   0.292   2.815  1.00  0.00           O  
HETATM   15  C12 UNL     1       8.903   1.361   1.817  1.00  0.00           C  
HETATM   16  O3  UNL     1       8.947   2.462   2.646  1.00  0.00           O  
HETATM   17  C13 UNL     1       7.890   1.334   0.852  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.516  -1.479   0.178  1.00  0.00           C  
HETATM   19  O4  UNL     1       4.795  -2.452  -0.245  1.00  0.00           O  
HETATM   20  O5  UNL     1       6.390  -1.774   1.195  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.917   1.620  -1.747  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.305   1.005  -3.076  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.449   0.028  -2.757  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.722   0.323  -1.329  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.637  -0.499  -0.599  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.874  -1.923  -0.936  1.00  0.00           C  
HETATM   27  O6  UNL     1      -3.111  -2.828  -0.163  1.00  0.00           O  
HETATM   28  C21 UNL     1      -5.300  -2.268  -0.461  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.738  -1.419   0.661  1.00  0.00           C  
HETATM   30  C23 UNL     1      -6.731  -2.134   1.592  1.00  0.00           C  
HETATM   31  C24 UNL     1      -7.452  -1.049   2.339  1.00  0.00           C  
HETATM   32  O7  UNL     1      -8.278  -1.654   3.284  1.00  0.00           O  
HETATM   33  C25 UNL     1      -6.598   0.006   2.935  1.00  0.00           C  
HETATM   34  C26 UNL     1      -5.336   0.343   2.235  1.00  0.00           C  
HETATM   35  C27 UNL     1      -4.670  -0.875   1.572  1.00  0.00           C  
HETATM   36  C28 UNL     1      -4.351  -1.826   2.711  1.00  0.00           C  
HETATM   37  C29 UNL     1      -3.388  -0.508   0.916  1.00  0.00           C  
HETATM   38  C30 UNL     1      -2.855   0.840   1.221  1.00  0.00           C  
HETATM   39  C31 UNL     1      -1.456   0.970   0.646  1.00  0.00           C  
HETATM   40  O8  UNL     1      -0.621   0.272   1.510  1.00  0.00           O  
HETATM   41  C32 UNL     1      -1.305   0.573  -0.779  1.00  0.00           C  
HETATM   42  C33 UNL     1      -0.450  -0.647  -0.980  1.00  0.00           C  
HETATM   43  H1  UNL     1       0.101   3.728  -0.082  1.00  0.00           H  
HETATM   44  H2  UNL     1       1.120   2.364   0.342  1.00  0.00           H  
HETATM   45  H3  UNL     1       1.692   3.649  -0.758  1.00  0.00           H  
HETATM   46  H4  UNL     1       0.014   3.371  -2.288  1.00  0.00           H  
HETATM   47  H5  UNL     1       2.056   2.855  -2.986  1.00  0.00           H  
HETATM   48  H6  UNL     1       0.911   1.823  -3.780  1.00  0.00           H  
HETATM   49  H7  UNL     1       2.996   0.844  -3.485  1.00  0.00           H  
HETATM   50  H8  UNL     1       1.928  -0.182  -2.565  1.00  0.00           H  
HETATM   51  H9  UNL     1       4.239  -0.963  -2.114  1.00  0.00           H  
HETATM   52  H10 UNL     1       5.019   0.572   0.344  1.00  0.00           H  
HETATM   53  H11 UNL     1       6.905  -0.433  -1.868  1.00  0.00           H  
HETATM   54  H12 UNL     1       6.526   1.305  -1.529  1.00  0.00           H  
HETATM   55  H13 UNL     1       8.514  -1.577  -0.641  1.00  0.00           H  
HETATM   56  H14 UNL     1      10.320  -1.582   1.027  1.00  0.00           H  
HETATM   57  H15 UNL     1      10.951   1.020   3.483  1.00  0.00           H  
HETATM   58  H16 UNL     1       9.648   2.538   3.357  1.00  0.00           H  
HETATM   59  H17 UNL     1       7.213   2.174   0.827  1.00  0.00           H  
HETATM   60  H18 UNL     1       6.640  -2.722   1.458  1.00  0.00           H  
HETATM   61  H19 UNL     1      -1.773   2.393  -1.620  1.00  0.00           H  
HETATM   62  H20 UNL     1      -1.632   1.794  -3.778  1.00  0.00           H  
HETATM   63  H21 UNL     1      -0.477   0.454  -3.567  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.348   0.334  -3.366  1.00  0.00           H  
HETATM   65  H23 UNL     1      -2.225  -0.998  -3.010  1.00  0.00           H  
HETATM   66  H24 UNL     1      -3.125   1.395  -1.356  1.00  0.00           H  
HETATM   67  H25 UNL     1      -4.661   0.002  -0.661  1.00  0.00           H  
HETATM   68  H26 UNL     1      -3.789  -2.159  -2.024  1.00  0.00           H  
HETATM   69  H27 UNL     1      -3.469  -3.734  -0.289  1.00  0.00           H  
HETATM   70  H28 UNL     1      -5.942  -2.104  -1.376  1.00  0.00           H  
HETATM   71  H29 UNL     1      -5.403  -3.343  -0.220  1.00  0.00           H  
HETATM   72  H30 UNL     1      -6.372  -0.584   0.229  1.00  0.00           H  
HETATM   73  H31 UNL     1      -7.476  -2.620   0.897  1.00  0.00           H  
HETATM   74  H32 UNL     1      -6.269  -2.891   2.218  1.00  0.00           H  
HETATM   75  H33 UNL     1      -8.166  -0.565   1.606  1.00  0.00           H  
HETATM   76  H34 UNL     1      -8.965  -0.987   3.586  1.00  0.00           H  
HETATM   77  H35 UNL     1      -7.212   0.957   2.963  1.00  0.00           H  
HETATM   78  H36 UNL     1      -6.450  -0.221   4.033  1.00  0.00           H  
HETATM   79  H37 UNL     1      -4.670   0.870   2.923  1.00  0.00           H  
HETATM   80  H38 UNL     1      -5.593   1.044   1.387  1.00  0.00           H  
HETATM   81  H39 UNL     1      -3.389  -1.490   3.158  1.00  0.00           H  
HETATM   82  H40 UNL     1      -4.241  -2.864   2.402  1.00  0.00           H  
HETATM   83  H41 UNL     1      -5.093  -1.776   3.527  1.00  0.00           H  
HETATM   84  H42 UNL     1      -2.625  -1.275   1.090  1.00  0.00           H  
HETATM   85  H43 UNL     1      -2.727   0.945   2.336  1.00  0.00           H  
HETATM   86  H44 UNL     1      -3.450   1.682   0.824  1.00  0.00           H  
HETATM   87  H45 UNL     1      -1.215   2.042   0.755  1.00  0.00           H  
HETATM   88  H46 UNL     1      -1.036  -0.021   2.333  1.00  0.00           H  
HETATM   89  H47 UNL     1       0.602  -0.475  -0.673  1.00  0.00           H  
HETATM   90  H48 UNL     1      -0.442  -1.016  -2.018  1.00  0.00           H  
HETATM   91  H49 UNL     1      -0.768  -1.530  -0.388  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   21   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6    6    7
CONECT    7    8   51
CONECT    8    9   18   52
CONECT    9   10   53   54
CONECT   10   11   11   17
CONECT   11   12   55
CONECT   12   13   13   56
CONECT   13   14   15
CONECT   14   57
CONECT   15   16   17   17
CONECT   16   58
CONECT   17   59
CONECT   18   19   19   20
CONECT   20   60
CONECT   21   22   41   61
CONECT   22   23   62   63
CONECT   23   24   64   65
CONECT   24   25   41   66
CONECT   25   26   37   67
CONECT   26   27   28   68
CONECT   27   69
CONECT   28   29   70   71
CONECT   29   30   35   72
CONECT   30   31   73   74
CONECT   31   32   33   75
CONECT   32   76
CONECT   33   34   77   78
CONECT   34   35   79   80
CONECT   35   36   37
CONECT   36   81   82   83
CONECT   37   38   84
CONECT   38   39   85   86
CONECT   39   40   41   87
CONECT   40   88
CONECT   41   42
CONECT   42   89   90   91
END

HMDB0242386
     RDKit          3D
Cholyl-L-dopa
 91 95  0  0  0  0  0  0  0  0999 V2000
    0.8428    2.9426   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    2.3515   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    1.9135   -2.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.8733   -2.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    0.9300   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    1.8336   -0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095   -0.1922   -1.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -0.1797   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6548    0.3009   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7231    0.3030   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328   -0.7603    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6344   -0.7605    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7771    0.3042    1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7917    0.2924    2.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028    1.3609    1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9468    2.4620    2.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8900    1.3343    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159   -1.4791    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -2.4516   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -1.7740    1.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    1.6200   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049    1.0047   -3.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    0.0284   -2.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    0.3225   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371   -0.4987   -0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740   -1.9230   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -2.8278   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997   -2.2684   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7385   -1.4194    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7309   -2.1343    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524   -1.0486    2.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2775   -1.6542    3.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    0.0062    2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3363    0.3432    2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704   -0.8748    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3513   -1.8257    2.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -0.5077    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.8404    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    0.9700    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    0.2715    1.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051    0.5730   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -0.6475   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    3.7283   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    2.3642    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922    3.6494   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    3.3714   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    2.8554   -2.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    1.8227   -3.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956    0.8439   -3.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -0.1819   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -0.9629   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185    0.5718    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9053   -0.4327   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5263    1.3046   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139   -1.5772   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3197   -1.5818    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9509    1.0204    3.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6479    2.5377    3.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134    2.1741    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399   -2.7222    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    2.3933   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    1.7944   -3.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    0.4544   -3.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    0.3343   -3.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -0.9975   -3.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253    1.3947   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609    0.0025   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889   -2.1589   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686   -3.7335   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9421   -2.1041   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4025   -3.3434   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3718   -0.5844    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4759   -2.6203    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2692   -2.8909    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1655   -0.5654    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9650   -0.9872    3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2122    0.9567    2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4499   -0.2212    4.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703    0.8696    2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925    1.0440    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891   -1.4901    3.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406   -2.8638    2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928   -1.7757    3.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -1.2749    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    0.9451    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499    1.6824    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148    2.0416    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -0.0205    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -0.4749   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -1.0159   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -1.5302   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  8 18  1  0
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  2 21  1  0
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 41 24  1  0
 37 25  1  0
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  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
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  4 49  1  0
  4 50  1  0
  7 51  1  0
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 42 91  1  0
M  END

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)-2-[(1-hydroxy-4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}pentylidene)amino]propanoate	HMDB

Molecular Formula

C₃₃H₄₉NO₈

Average Mass

587.754

Monoisotopic Mass

587.345817542

IUPAC Name

3-(3,4-dihydroxyphenyl)-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propanoic acid

Traditional Name

3-(3,4-dihydroxyphenyl)-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

InChI Identifier

InChI=1S/C33H49NO8/c1-17(4-9-29(40)34-24(31(41)42)12-18-5-8-25(36)26(37)13-18)21-6-7-22-30-23(16-28(39)33(21,22)3)32(2)11-10-20(35)14-19(32)15-27(30)38/h5,8,13,17,19-24,27-28,30,35-39H,4,6-7,9-12,14-16H2,1-3H3,(H,34,40)(H,41,42)

InChI Key

BKUPZHCMTLXWET-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Glycinated bile acids and derivatives

Alternative Parents

Substituents

Glycinated bile acid
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Tyrosine or derivatives
7-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
3-hydroxysteroid
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
3-phenylpropanoic-acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0045 g/L	ALOGPS
logP	2.72	ALOGPS
logP	3	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	167.55 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	156.67 m³·mol⁻¹	ChemAxon
Polarizability	65.08 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-0100090000-ae4cc25495980c30dab4	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uki-0903270000-310ee0402a2f3a4fb480	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-6902000000-f1a5f723da9d5449f298	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000090000-c4d488c54ebf7f5d8b50	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0500490000-b88d3384ab923f985383	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-7900410000-a7d34cb59f5d7858f5c2	2021-10-12	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	326.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	166.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	569.6
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	537.7
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	594.9
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	145.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	2754.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	328.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	277.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	378.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	285.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	154.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	203.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	189.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	276.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	236.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	406.5
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1615.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	926.6

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Cholyl-L-dopa_TMS_1	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2407.91
Gas Chromatography	Cholyl-L-dopa_TMS_2	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1872.47
Gas Chromatography	Cholyl-L-dopa_TMS_3	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1742.93
Gas Chromatography	Cholyl-L-dopa_TMS_4	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2200.78
Gas Chromatography	Cholyl-L-dopa_TMS_5	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1114.67
Gas Chromatography	Cholyl-L-dopa_TMS_6	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2660.82
Gas Chromatography	Cholyl-L-dopa_TMS_7	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	283.136
Gas Chromatography	Cholyl-L-dopa_TMS_8	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1685.81
Gas Chromatography	Cholyl-L-dopa_TMS_9	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2731.05
Gas Chromatography	Cholyl-L-dopa_TMS_10	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	3705.17
Gas Chromatography	Cholyl-L-dopa_TMS_11	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	3292.85
Gas Chromatography	Cholyl-L-dopa_TMS_12	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1760.7
Gas Chromatography	Cholyl-L-dopa_TMS_13	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2785.38
Gas Chromatography	Cholyl-L-dopa_TMS_14	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1689.41
Gas Chromatography	Cholyl-L-dopa_TMS_15	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2289.72
Gas Chromatography	Cholyl-L-dopa_TMS_16	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2808.22
Gas Chromatography	Cholyl-L-dopa_TMS_17	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2775.12
Gas Chromatography	Cholyl-L-dopa_TMS_18	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1624.3
Gas Chromatography	Cholyl-L-dopa_TMS_19	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1783.86
Gas Chromatography	Cholyl-L-dopa_TMS_20	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1481.04
Gas Chromatography	Cholyl-L-dopa_TMS_21	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2216.69
Gas Chromatography	Cholyl-L-dopa_TMS_22	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	3337.53
Gas Chromatography	Cholyl-L-dopa_TMS_23	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1127.79
Gas Chromatography	Cholyl-L-dopa_TMS_24	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1355.99
Gas Chromatography	Cholyl-L-dopa_TMS_25	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1813.72
Gas Chromatography	Cholyl-L-dopa_TMS_26	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1666.06
Gas Chromatography	Cholyl-L-dopa_TMS_27	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2314.96
Gas Chromatography	Cholyl-L-dopa_TMS_28	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1862.78
Gas Chromatography	Cholyl-L-dopa_TMS_29	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1188.65
Gas Chromatography	Cholyl-L-dopa_TMS_30	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1750.29
Gas Chromatography	Cholyl-L-dopa_TMS_31	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2505.83
Gas Chromatography	Cholyl-L-dopa_TMS_32	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2674.61
Gas Chromatography	Cholyl-L-dopa_TMS_33	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2204.24
Gas Chromatography	Cholyl-L-dopa_TMS_34	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	3423.24
Gas Chromatography	Cholyl-L-dopa_TMS_35	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2185.92
Gas Chromatography	Cholyl-L-dopa_TMS_36	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1343.09
Gas Chromatography	Cholyl-L-dopa_TMS_37	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2170.65
Gas Chromatography	Cholyl-L-dopa_TMS_38	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1865.15
Gas Chromatography	Cholyl-L-dopa_TMS_39	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1885.79
Gas Chromatography	Cholyl-L-dopa_TMS_40	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	631.522
Gas Chromatography	Cholyl-L-dopa_TMS_41	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1273.3
Gas Chromatography	Cholyl-L-dopa_TMS_42	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2156.13
Gas Chromatography	Cholyl-L-dopa_TMS_43	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1406.44
Gas Chromatography	Cholyl-L-dopa_TMS_44	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1803.97
Gas Chromatography	Cholyl-L-dopa_TMS_45	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2783.89
Gas Chromatography	Cholyl-L-dopa_TMS_46	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1168.07
Gas Chromatography	Cholyl-L-dopa_TMS_47	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1363.37
Gas Chromatography	Cholyl-L-dopa_TMS_48	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1779.07
Gas Chromatography	Cholyl-L-dopa_TMS_49	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1439.64
Gas Chromatography	Cholyl-L-dopa_TMS_50	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2840.15
Gas Chromatography	Cholyl-L-dopa_TMS_51	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	977.742
Gas Chromatography	Cholyl-L-dopa_TMS_52	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	618.398
Gas Chromatography	Cholyl-L-dopa_TMS_53	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1166.97
Gas Chromatography	Cholyl-L-dopa_TMS_54	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2862.7
Gas Chromatography	Cholyl-L-dopa_TMS_55	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	3177.74
Gas Chromatography	Cholyl-L-dopa_TMS_56	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2499.43
Gas Chromatography	Cholyl-L-dopa_TMS_57	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2696.73
Gas Chromatography	Cholyl-L-dopa_TMS_58	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1302.25
Gas Chromatography	Cholyl-L-dopa_TMS_59	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2096.91
Gas Chromatography	Cholyl-L-dopa_TMS_60	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1586.7
Gas Chromatography	Cholyl-L-dopa_TMS_61	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1922.56
Gas Chromatography	Cholyl-L-dopa_TMS_62	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2657.34
Gas Chromatography	Cholyl-L-dopa_TMS_63	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1188.84
Gas Chromatography	Cholyl-L-dopa_TMS_64	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1497.14
Gas Chromatography	Cholyl-L-dopa_TMS_65	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2218.99
Gas Chromatography	Cholyl-L-dopa_TMS_66	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1414.96
Gas Chromatography	Cholyl-L-dopa_TMS_67	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	3229.63
Gas Chromatography	Cholyl-L-dopa_TMS_68	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1013.89
Gas Chromatography	Cholyl-L-dopa_TMS_69	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	3002.05
Gas Chromatography	Cholyl-L-dopa_TMS_70	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	3289.02
Gas Chromatography	Cholyl-L-dopa_TMS_71	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2801.3
Gas Chromatography	Cholyl-L-dopa_TMS_72	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2091.02
Gas Chromatography	Cholyl-L-dopa_TMS_73	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	693.967
Gas Chromatography	Cholyl-L-dopa_TMS_74	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	3429.02
Gas Chromatography	Cholyl-L-dopa_TMS_75	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	3177.3
Gas Chromatography	Cholyl-L-dopa_TMS_76	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	906.655
Gas Chromatography	Cholyl-L-dopa_TMS_77	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	759.392
Gas Chromatography	Cholyl-L-dopa_TMS_78	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2250.73
Gas Chromatography	Cholyl-L-dopa_TMS_79	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	584.573
Gas Chromatography	Cholyl-L-dopa_TMS_80	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2184.45
Gas Chromatography	Cholyl-L-dopa_TMS_81	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1890.62
Gas Chromatography	Cholyl-L-dopa_TMS_82	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1902.77
Gas Chromatography	Cholyl-L-dopa_TMS_83	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2594.79
Gas Chromatography	Cholyl-L-dopa_TMS_84	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	3046.11
Gas Chromatography	Cholyl-L-dopa_TMS_85	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1356.63
Gas Chromatography	Cholyl-L-dopa_TMS_86	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1477.06
Gas Chromatography	Cholyl-L-dopa_TMS_87	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2665.16
Gas Chromatography	Cholyl-L-dopa_TMS_88	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2456.33
Gas Chromatography	Cholyl-L-dopa_TMS_89	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1657.1
Gas Chromatography	Cholyl-L-dopa_TMS_90	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1797.16
Gas Chromatography	Cholyl-L-dopa_TMS_91	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1998.69
Gas Chromatography	Cholyl-L-dopa_TMS_92	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2724.26
Gas Chromatography	Cholyl-L-dopa_TMS_93	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1926.66
Gas Chromatography	Cholyl-L-dopa_TMS_94	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1636.62
Gas Chromatography	Cholyl-L-dopa_TMS_95	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	3104.23
Gas Chromatography	Cholyl-L-dopa_TMS_96	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1270.71
Gas Chromatography	Cholyl-L-dopa_TMS_97	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	-34.1987
Gas Chromatography	Cholyl-L-dopa_TMS_98	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1107.71
Gas Chromatography	Cholyl-L-dopa_TMS_1	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1496.33
Gas Chromatography	Cholyl-L-dopa_TMS_2	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	3302.61
Gas Chromatography	Cholyl-L-dopa_TMS_3	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	705.607
Gas Chromatography	Cholyl-L-dopa_TMS_4	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2650.78
Gas Chromatography	Cholyl-L-dopa_TMS_5	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1977.06
Gas Chromatography	Cholyl-L-dopa_TMS_6	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2578.96
Gas Chromatography	Cholyl-L-dopa_TMS_7	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1736.11
Gas Chromatography	Cholyl-L-dopa_TMS_8	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2420.44
Gas Chromatography	Cholyl-L-dopa_TMS_9	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	4012.03
Gas Chromatography	Cholyl-L-dopa_TMS_10	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1128.85
Gas Chromatography	Cholyl-L-dopa_TMS_11	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2037.14
Gas Chromatography	Cholyl-L-dopa_TMS_12	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	3225.14
Gas Chromatography	Cholyl-L-dopa_TMS_13	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2855.63
Gas Chromatography	Cholyl-L-dopa_TMS_14	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	3218.54
Gas Chromatography	Cholyl-L-dopa_TMS_15	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2313.86
Gas Chromatography	Cholyl-L-dopa_TMS_16	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	886.25
Gas Chromatography	Cholyl-L-dopa_TMS_17	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	3009.36
Gas Chromatography	Cholyl-L-dopa_TMS_18	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2132.66
Gas Chromatography	Cholyl-L-dopa_TMS_19	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1833.88
Gas Chromatography	Cholyl-L-dopa_TMS_20	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	144.591
Gas Chromatography	Cholyl-L-dopa_TMS_21	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1538.6
Gas Chromatography	Cholyl-L-dopa_TMS_22	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2660.38
Gas Chromatography	Cholyl-L-dopa_TMS_23	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1297.2
Gas Chromatography	Cholyl-L-dopa_TMS_24	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2096.8
Gas Chromatography	Cholyl-L-dopa_TMS_25	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2016.12
Gas Chromatography	Cholyl-L-dopa_TMS_26	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2280.3
Gas Chromatography	Cholyl-L-dopa_TMS_27	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2162.66
Gas Chromatography	Cholyl-L-dopa_TMS_28	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	4294.42
Gas Chromatography	Cholyl-L-dopa_TMS_29	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2061.11
Gas Chromatography	Cholyl-L-dopa_TMS_30	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1068.46
Gas Chromatography	Cholyl-L-dopa_TMS_31	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1971.25
Gas Chromatography	Cholyl-L-dopa_TMS_32	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2239.36
Gas Chromatography	Cholyl-L-dopa_TMS_33	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2109.57
Gas Chromatography	Cholyl-L-dopa_TMS_34	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1902.96
Gas Chromatography	Cholyl-L-dopa_TMS_35	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2193.59
Gas Chromatography	Cholyl-L-dopa_TMS_36	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1405.37
Gas Chromatography	Cholyl-L-dopa_TMS_37	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1746.81
Gas Chromatography	Cholyl-L-dopa_TMS_38	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1141.59
Gas Chromatography	Cholyl-L-dopa_TMS_39	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1610.2
Gas Chromatography	Cholyl-L-dopa_TMS_40	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1879.83
Gas Chromatography	Cholyl-L-dopa_TMS_41	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2112.07
Gas Chromatography	Cholyl-L-dopa_TMS_42	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2123.62
Gas Chromatography	Cholyl-L-dopa_TMS_43	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	666.378
Gas Chromatography	Cholyl-L-dopa_TMS_44	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	3153.02
Gas Chromatography	Cholyl-L-dopa_TMS_45	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1008.89
Gas Chromatography	Cholyl-L-dopa_TMS_46	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	3388.55
Gas Chromatography	Cholyl-L-dopa_TMS_47	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2299.77
Gas Chromatography	Cholyl-L-dopa_TMS_48	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2756.99
Gas Chromatography	Cholyl-L-dopa_TMS_49	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1299.3
Gas Chromatography	Cholyl-L-dopa_TMS_50	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1818.67
Gas Chromatography	Cholyl-L-dopa_TMS_51	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2722.55
Gas Chromatography	Cholyl-L-dopa_TMS_52	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2499.3
Gas Chromatography	Cholyl-L-dopa_TMS_53	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2233.34
Gas Chromatography	Cholyl-L-dopa_TMS_54	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	4381.81
Gas Chromatography	Cholyl-L-dopa_TMS_55	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2129.78
Gas Chromatography	Cholyl-L-dopa_TMS_56	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2863.1
Gas Chromatography	Cholyl-L-dopa_TMS_57	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1039.44
Gas Chromatography	Cholyl-L-dopa_TMS_58	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1217.56
Gas Chromatography	Cholyl-L-dopa_TMS_59	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1414.7
Gas Chromatography	Cholyl-L-dopa_TMS_60	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	621.779
Gas Chromatography	Cholyl-L-dopa_TMS_61	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1581.55
Gas Chromatography	Cholyl-L-dopa_TMS_62	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1647.83
Gas Chromatography	Cholyl-L-dopa_TMS_63	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2905.59
Gas Chromatography	Cholyl-L-dopa_TMS_64	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	-24.608
Gas Chromatography	Cholyl-L-dopa_TMS_65	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1074.68
Gas Chromatography	Cholyl-L-dopa_TMS_66	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2533.79
Gas Chromatography	Cholyl-L-dopa_TMS_67	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2615.65
Gas Chromatography	Cholyl-L-dopa_TMS_68	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	999.385
Gas Chromatography	Cholyl-L-dopa_TMS_69	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	767.413
Gas Chromatography	Cholyl-L-dopa_TMS_70	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1281.32
Gas Chromatography	Cholyl-L-dopa_TMS_71	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1777.14
Gas Chromatography	Cholyl-L-dopa_TMS_72	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1204.26
Gas Chromatography	Cholyl-L-dopa_TMS_73	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2913.44
Gas Chromatography	Cholyl-L-dopa_TMS_74	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	757.385
Gas Chromatography	Cholyl-L-dopa_TMS_75	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2864.13
Gas Chromatography	Cholyl-L-dopa_TMS_76	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	3123.42
Gas Chromatography	Cholyl-L-dopa_TMS_77	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1729.62
Gas Chromatography	Cholyl-L-dopa_TMS_78	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1054.54
Gas Chromatography	Cholyl-L-dopa_TMS_79	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1366.17
Gas Chromatography	Cholyl-L-dopa_TMS_80	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1967.53
Gas Chromatography	Cholyl-L-dopa_TMS_81	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2158.33
Gas Chromatography	Cholyl-L-dopa_TMS_82	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	-198.51
Gas Chromatography	Cholyl-L-dopa_TMS_83	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1413.4
Gas Chromatography	Cholyl-L-dopa_TMS_84	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	3360.83
Gas Chromatography	Cholyl-L-dopa_TMS_85	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1622.92
Gas Chromatography	Cholyl-L-dopa_TMS_86	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	911.794
Gas Chromatography	Cholyl-L-dopa_TMS_87	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1333.7
Gas Chromatography	Cholyl-L-dopa_TMS_88	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2388.36
Gas Chromatography	Cholyl-L-dopa_TMS_89	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2147.61
Gas Chromatography	Cholyl-L-dopa_TMS_90	CC(CCC(=O)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1773.15
Gas Chromatography	Cholyl-L-dopa_TMS_91	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1313.72
Gas Chromatography	Cholyl-L-dopa_TMS_92	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2655.65
Gas Chromatography	Cholyl-L-dopa_TMS_93	CC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2795.84
Gas Chromatography	Cholyl-L-dopa_TMS_94	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2152.79
Gas Chromatography	Cholyl-L-dopa_TMS_95	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2644.13
Gas Chromatography	Cholyl-L-dopa_TMS_96	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2193.41
Gas Chromatography	Cholyl-L-dopa_TMS_97	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2332.52
Gas Chromatography	Cholyl-L-dopa_TMS_98	CC(CCC(=O)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	3234.47

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Intestine

Tissue Locations

Intestine

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Intestine	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0242386

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156963131

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Guzior DV, Quinn RA: Review: microbial transformations of human bile acids. Microbiome. 2021 Jun 14;9(1):140. doi: 10.1186/s40168-021-01101-1. [PubMed:34127070 ]
Quinn RA, Melnik AV, Vrbanac A, Fu T, Patras KA, Christy MP, Bodai Z, Belda-Ferre P, Tripathi A, Chung LK, Downes M, Welch RD, Quinn M, Humphrey G, Panitchpakdi M, Weldon KC, Aksenov A, da Silva R, Avila-Pacheco J, Clish C, Bae S, Mallick H, Franzosa EA, Lloyd-Price J, Bussell R, Thron T, Nelson AT, Wang M, Leszczynski E, Vargas F, Gauglitz JM, Meehan MJ, Gentry E, Arthur TD, Komor AC, Poulsen O, Boland BS, Chang JT, Sandborn WJ, Lim M, Garg N, Lumeng JC, Xavier RJ, Kazmierczak BI, Jain R, Egan M, Rhee KE, Ferguson D, Raffatellu M, Vlamakis H, Haddad GG, Siegel D, Huttenhower C, Mazmanian SK, Evans RM, Nizet V, Knight R, Dorrestein PC: Global chemical effects of the microbiome include new bile-acid conjugations. Nature. 2020 Mar;579(7797):123-129. doi: 10.1038/s41586-020-2047-9. Epub 2020 Feb 26. [PubMed:32103176 ]

Showing metabocard for Cholyl-L-dopa (MMDBc0057231)

MOL for #<Metabolite:0x00007f9af0c68288>

3D MOL for #<Metabolite:0x00007f9af0c68288>

3D SDF for #<Metabolite:0x00007f9af0c68288>

3D-SDF for #<Metabolite:0x00007f9af0c68288>

PDB for #<Metabolite:0x00007f9af0c68288>

3D PDB for #<Metabolite:0x00007f9af0c68288>

SMILES for #<Metabolite:0x00007f9af0c68288>

INCHI for #<Metabolite:0x00007f9af0c68288>

Structure for #<Metabolite:0x00007f9af0c68288>

3D Structure for #<Metabolite:0x00007f9af0c68288>