Showing metabocard for Deoxycholyl-L-dopa (MMDBc0057273)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-11-10 23:39:51 UTC
Update Date2024-04-30 20:57:17 UTC
Metabolite IDMMDBc0057273
Metabolite Identification
Common NameDeoxycholyl-L-dopa
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f7ae05670e0>


  Mrv1652308312101012D          

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M  END
Download

3D MOL for #<Metabolite:0x00007f7ae05670e0>

HMDB0242439
     RDKit          3D
Deoxycholyl-L-dopa
 90 94  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for #<Metabolite:0x00007f7ae05670e0>


  Mrv1652308312101012D          

 41 45  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
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    1.6132   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
 18 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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 12 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 34 41  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057273

> <DATABASE_NAME>
MIME

> <SMILES>
CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C33H49NO7/c1-18(4-11-30(39)34-26(31(40)41)14-19-5-10-27(36)28(37)15-19)23-8-9-24-22-7-6-20-16-21(35)12-13-32(20,2)25(22)17-29(38)33(23,24)3/h5,10,15,18,20-26,29,35-38H,4,6-9,11-14,16-17H2,1-3H3,(H,34,39)(H,40,41)

> <INCHI_KEY>
JETMSKKNSNPVER-UHFFFAOYSA-N

> <FORMULA>
C33H49NO7

> <MOLECULAR_WEIGHT>
571.755

> <EXACT_MASS>
571.350902922

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.3521944218658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.303935980666665

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.287044961174798

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5156358420563523

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3093000653664296

> <JCHEM_POLAR_SURFACE_AREA>
147.32000000000002

> <JCHEM_REFRACTIVITY>
155.07499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f7ae05670e0>

HMDB0242439
     RDKit          3D
Deoxycholyl-L-dopa
 90 94  0  0  0  0  0  0  0  0999 V2000
    0.6627    2.9825    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    1.8957   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    1.3787   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    0.8369    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    0.3977   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092    0.5420   -1.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101   -0.1617    0.8080 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3213   -0.6067    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694    0.2551    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7547   -0.1097    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4340    0.3980   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221   -0.0003   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3597   -0.9020    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610   -1.3202   -0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6987   -1.4298    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3156   -2.3369    2.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092   -1.0058    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892   -2.0501    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840   -2.7650    1.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4841    0.9124   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    0.0346    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -0.9771    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -0.2680   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994   -0.3198   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197   -1.6811   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097   -2.2832   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3842   -1.3386   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1384   -2.0151    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4487   -1.3015    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2201   -1.8372    1.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1499    0.1592    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6830    0.4691    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368    0.0513   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2420    0.9632   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175    0.0673    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    1.3430    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    2.0097   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    2.9548    0.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    1.2096   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    1.7074   -2.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132    2.7506    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    3.9264    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    3.2972    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658    2.4859   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.5134   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    2.1503   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    1.5596    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186   -0.0792    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682   -0.2651    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060   -0.4332   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2992    0.2734    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422    1.3169    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9251    1.1074   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2559    0.4017   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1476   -0.9399   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7844   -2.6844    2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108   -1.4341    2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389   -3.4535   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    0.1256   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -0.4822    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    0.5137    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -1.4004    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -1.8196   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   -0.6911   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    0.4223   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -2.4051   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -1.6449   -2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405   -2.8064    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763   -3.0988   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1228   -1.2947   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2728   -3.0803    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426   -2.0634    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9965   -1.4894   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5757    0.7864    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6252    0.4537    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2595   -0.0829    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5937    1.5369    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5570    1.8325   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1386    0.4318   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2669    1.3923   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -0.7170    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680    2.0549    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526    1.2597    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545    2.6696   -0.8194 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
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  8 18  1  0
 18 19  2  0
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 37 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
M  END
Download

PDB for #<Metabolite:0x00007f7ae05670e0>

HEADER    PROTEIN                                 31-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-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  C   UNK     0       1.505  -4.812   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.029  -3.348   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.477  -3.028   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.953  -1.563   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.459  -1.243   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.077  -0.419   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.584  -0.739   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.060  -2.203   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.090  -1.059   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.566  -2.524   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.596  -1.379   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.103  -1.699   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.133  -0.555   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.579  -3.164   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.723  -2.133   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.321  -3.020   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.655  -3.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.989  -3.020   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.322  -3.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.322  -5.330   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      22.656  -6.100   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.989  -6.100   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      19.989  -7.640   0.000  0.00  0.00           O+0
HETATM   41  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   33                                                  
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   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   16   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   12   15   32                                             
CONECT   32   31                                                            
CONECT   33    4   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END
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3D PDB for #<Metabolite:0x00007f7ae05670e0>

COMPND    HMDB0242439
HETATM    1  C1  UNL     1       0.663   2.982   0.580  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.565   1.896  -0.430  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.949   1.379  -0.719  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.716   0.837   0.423  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.064   0.398  -0.087  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.309   0.542  -1.302  1.00  0.00           O  
HETATM    7  N1  UNL     1       5.010  -0.162   0.808  1.00  0.00           N  
HETATM    8  C6  UNL     1       6.321  -0.607   0.384  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.369   0.255   1.031  1.00  0.00           C  
HETATM   10  C8  UNL     1       8.755  -0.110   0.674  1.00  0.00           C  
HETATM   11  C9  UNL     1       9.434   0.398  -0.416  1.00  0.00           C  
HETATM   12  C10 UNL     1      10.722  -0.000  -0.657  1.00  0.00           C  
HETATM   13  C11 UNL     1      11.360  -0.902   0.170  1.00  0.00           C  
HETATM   14  O2  UNL     1      12.661  -1.320  -0.052  1.00  0.00           O  
HETATM   15  C12 UNL     1      10.699  -1.430   1.275  1.00  0.00           C  
HETATM   16  O3  UNL     1      11.316  -2.337   2.121  1.00  0.00           O  
HETATM   17  C13 UNL     1       9.409  -1.006   1.482  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.489  -2.050   0.617  1.00  0.00           C  
HETATM   19  O4  UNL     1       5.584  -2.765   1.141  1.00  0.00           O  
HETATM   20  O5  UNL     1       7.650  -2.711   0.275  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.484   0.912  -0.376  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.719   0.035   0.786  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.707  -0.977   0.156  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.329  -0.268  -0.995  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.799  -0.320  -1.108  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.220  -1.681  -1.587  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.310  -2.283  -0.766  1.00  0.00           C  
HETATM   28  C22 UNL     1      -6.384  -1.339  -0.362  1.00  0.00           C  
HETATM   29  C23 UNL     1      -7.138  -2.015   0.791  1.00  0.00           C  
HETATM   30  C24 UNL     1      -8.449  -1.301   0.907  1.00  0.00           C  
HETATM   31  O6  UNL     1      -9.220  -1.837   1.934  1.00  0.00           O  
HETATM   32  C25 UNL     1      -8.150   0.159   1.086  1.00  0.00           C  
HETATM   33  C26 UNL     1      -6.683   0.469   1.228  1.00  0.00           C  
HETATM   34  C27 UNL     1      -5.937   0.051  -0.021  1.00  0.00           C  
HETATM   35  C28 UNL     1      -6.242   0.963  -1.178  1.00  0.00           C  
HETATM   36  C29 UNL     1      -4.418   0.067   0.193  1.00  0.00           C  
HETATM   37  C30 UNL     1      -3.891   1.343   0.702  1.00  0.00           C  
HETATM   38  C31 UNL     1      -2.790   2.010  -0.077  1.00  0.00           C  
HETATM   39  O7  UNL     1      -2.245   2.955   0.788  1.00  0.00           O  
HETATM   40  C32 UNL     1      -1.869   1.210  -0.848  1.00  0.00           C  
HETATM   41  C33 UNL     1      -1.726   1.707  -2.286  1.00  0.00           C  
HETATM   42  H1  UNL     1       0.313   2.751   1.591  1.00  0.00           H  
HETATM   43  H2  UNL     1       0.190   3.926   0.245  1.00  0.00           H  
HETATM   44  H3  UNL     1       1.754   3.297   0.733  1.00  0.00           H  
HETATM   45  H4  UNL     1       0.366   2.486  -1.449  1.00  0.00           H  
HETATM   46  H5  UNL     1       1.786   0.513  -1.435  1.00  0.00           H  
HETATM   47  H6  UNL     1       2.587   2.150  -1.210  1.00  0.00           H  
HETATM   48  H7  UNL     1       2.843   1.560   1.263  1.00  0.00           H  
HETATM   49  H8  UNL     1       2.319  -0.079   0.900  1.00  0.00           H  
HETATM   50  H9  UNL     1       4.768  -0.265   1.818  1.00  0.00           H  
HETATM   51  H10 UNL     1       6.406  -0.433  -0.710  1.00  0.00           H  
HETATM   52  H11 UNL     1       7.299   0.273   2.138  1.00  0.00           H  
HETATM   53  H12 UNL     1       7.142   1.317   0.721  1.00  0.00           H  
HETATM   54  H13 UNL     1       8.925   1.107  -1.061  1.00  0.00           H  
HETATM   55  H14 UNL     1      11.256   0.402  -1.516  1.00  0.00           H  
HETATM   56  H15 UNL     1      13.148  -0.940  -0.851  1.00  0.00           H  
HETATM   57  H16 UNL     1      10.784  -2.684   2.906  1.00  0.00           H  
HETATM   58  H17 UNL     1       8.911  -1.434   2.358  1.00  0.00           H  
HETATM   59  H18 UNL     1       7.739  -3.454  -0.385  1.00  0.00           H  
HETATM   60  H19 UNL     1      -0.159   0.126  -1.204  1.00  0.00           H  
HETATM   61  H20 UNL     1       0.112  -0.482   1.243  1.00  0.00           H  
HETATM   62  H21 UNL     1      -1.284   0.514   1.617  1.00  0.00           H  
HETATM   63  H22 UNL     1      -2.362  -1.400   0.904  1.00  0.00           H  
HETATM   64  H23 UNL     1      -1.035  -1.820  -0.183  1.00  0.00           H  
HETATM   65  H24 UNL     1      -1.885  -0.691  -1.937  1.00  0.00           H  
HETATM   66  H25 UNL     1      -4.120   0.422  -1.865  1.00  0.00           H  
HETATM   67  H26 UNL     1      -3.363  -2.405  -1.605  1.00  0.00           H  
HETATM   68  H27 UNL     1      -4.560  -1.645  -2.660  1.00  0.00           H  
HETATM   69  H28 UNL     1      -4.941  -2.806   0.145  1.00  0.00           H  
HETATM   70  H29 UNL     1      -5.776  -3.099  -1.393  1.00  0.00           H  
HETATM   71  H30 UNL     1      -7.123  -1.295  -1.214  1.00  0.00           H  
HETATM   72  H31 UNL     1      -7.273  -3.080   0.442  1.00  0.00           H  
HETATM   73  H32 UNL     1      -6.543  -2.063   1.700  1.00  0.00           H  
HETATM   74  H33 UNL     1      -8.997  -1.489  -0.061  1.00  0.00           H  
HETATM   75  H34 UNL     1      -9.884  -2.480   1.566  1.00  0.00           H  
HETATM   76  H35 UNL     1      -8.576   0.786   0.294  1.00  0.00           H  
HETATM   77  H36 UNL     1      -8.625   0.454   2.067  1.00  0.00           H  
HETATM   78  H37 UNL     1      -6.259  -0.083   2.099  1.00  0.00           H  
HETATM   79  H38 UNL     1      -6.594   1.537   1.472  1.00  0.00           H  
HETATM   80  H39 UNL     1      -5.557   1.832  -1.249  1.00  0.00           H  
HETATM   81  H40 UNL     1      -6.139   0.432  -2.165  1.00  0.00           H  
HETATM   82  H41 UNL     1      -7.267   1.392  -1.143  1.00  0.00           H  
HETATM   83  H42 UNL     1      -4.269  -0.717   0.986  1.00  0.00           H  
HETATM   84  H43 UNL     1      -4.768   2.055   0.792  1.00  0.00           H  
HETATM   85  H44 UNL     1      -3.553   1.260   1.780  1.00  0.00           H  
HETATM   86  H45 UNL     1      -3.354   2.670  -0.819  1.00  0.00           H  
HETATM   87  H46 UNL     1      -2.514   2.858   1.715  1.00  0.00           H  
HETATM   88  H47 UNL     1      -2.721   1.603  -2.753  1.00  0.00           H  
HETATM   89  H48 UNL     1      -1.521   2.815  -2.272  1.00  0.00           H  
HETATM   90  H49 UNL     1      -0.961   1.160  -2.847  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   21   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6    6    7
CONECT    7    8   50
CONECT    8    9   18   51
CONECT    9   10   52   53
CONECT   10   11   11   17
CONECT   11   12   54
CONECT   12   13   13   55
CONECT   13   14   15
CONECT   14   56
CONECT   15   16   17   17
CONECT   16   57
CONECT   17   58
CONECT   18   19   19   20
CONECT   20   59
CONECT   21   22   40   60
CONECT   22   23   61   62
CONECT   23   24   63   64
CONECT   24   25   40   65
CONECT   25   26   36   66
CONECT   26   27   67   68
CONECT   27   28   69   70
CONECT   28   29   34   71
CONECT   29   30   72   73
CONECT   30   31   32   74
CONECT   31   75
CONECT   32   33   76   77
CONECT   33   34   78   79
CONECT   34   35   36
CONECT   35   80   81   82
CONECT   36   37   83
CONECT   37   38   84   85
CONECT   38   39   40   86
CONECT   39   87
CONECT   40   41
CONECT   41   88   89   90
END
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SMILES for #<Metabolite:0x00007f7ae05670e0>

CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
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INCHI for #<Metabolite:0x00007f7ae05670e0>

InChI=1S/C33H49NO7/c1-18(4-11-30(39)34-26(31(40)41)14-19-5-10-27(36)28(37)15-19)23-8-9-24-22-7-6-20-16-21(35)12-13-32(20,2)25(22)17-29(38)33(23,24)3/h5,10,15,18,20-26,29,35-38H,4,6-9,11-14,16-17H2,1-3H3,(H,34,39)(H,40,41)
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SynonymsNot Available
Molecular FormulaC33H49NO7
Average Mass571.755
Monoisotopic Mass571.350902922
IUPAC Name2-(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)-3-(3,4-dihydroxyphenyl)propanoic acid
Traditional Name2-(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)-3-(3,4-dihydroxyphenyl)propanoic acid
CAS Registry NumberNot Available
SMILES
CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
InChI Identifier
InChI=1S/C33H49NO7/c1-18(4-11-30(39)34-26(31(40)41)14-19-5-10-27(36)28(37)15-19)23-8-9-24-22-7-6-20-16-21(35)12-13-32(20,2)25(22)17-29(38)33(23,24)3/h5,10,15,18,20-26,29,35-38H,4,6-9,11-14,16-17H2,1-3H3,(H,34,39)(H,40,41)
InChI KeyJETMSKKNSNPVER-UHFFFAOYSA-N