Showing metabocard for 3-Oxodecanoyl-CoA (MMDBc0029740)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:39:42 UTC
Update Date2022-08-31 17:16:27 UTC
Metabolite IDMMDBc0029740
Metabolite Identification
Common Name3-Oxodecanoyl-CoA
Description3-Oxodecanoyl-CoA is an intermediate in fatty acid metabolism, the substrate of the enzyme acetyl-Coenzyme A acetyltransferase 1 and 2 [EC:2.3.1.16-2.3.1.9]; 3-Oxodecanoyl-CoA is an intermediate in fatty acid elongation, being the substrate of the enzymes beta-hydroxyacyl-CoA dehydrogenase and 3-hydroxyacyl-CoA dehydrogenase [EC 1.1.1.211-1.1.1.35]. (KEGG)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645ca0948e8>


  Mrv0541 02231219492D          

 60 62  0  0  1  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00005645ca0948e8>

HMDB0003939
     RDKit          3D
3-Oxodecanoyl-CoA
112114  0  0  0  0  0  0  0  0999 V2000
   13.1613    1.4136   -2.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9125    0.9490   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5843   -0.5339   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466   -0.8980    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958   -2.3668    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7686   -2.6773    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6563   -1.8516    2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606   -2.0700    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1906   -2.9588    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2172   -1.1565    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9932   -1.5296    1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693   -2.5513    0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271   -0.7354    1.2967 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262    0.7615    2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453    1.8919    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    2.2454    0.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6787    2.8987    1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7013    3.4241   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    2.4417   -1.6583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908    1.6324   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    1.5828    0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    0.6900   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9613   -1.5740   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3396   -3.1942   -1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6282    1.0474   -0.4772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5982    0.1486   -0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5379    0.0155    0.1209 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2662   -1.2012    0.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8800   -2.4065    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8730   -3.3103    0.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.1038   -3.1183   -0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8679    1.3724    0.9703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7236    2.4228    1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1726    3.5311    2.3154 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.5310    2.9612    3.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5145    3.7340    2.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0134    5.0088    2.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2520    0.5522   -3.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0570    2.0578   -2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2775    2.0276   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0173    1.4818   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7819    1.1762   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6367   -0.7418   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4218   -1.1184   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4940   -0.2806    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2354   -0.6162    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1133   -2.6352   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8417   -2.9706   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7058   -2.5148    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5031   -3.7599    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9640   -0.7811    2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6080   -2.1576    3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556   -1.1508    3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611   -0.1331    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    1.0975    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    0.6241    3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2250    1.7575    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    2.1374   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    3.9273   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2503    2.2725   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.8973   -5.2208   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7617    4.9019    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53108  1  1
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 55110  1  1
 59111  1  0
 60112  1  0
M  END
Download

3D SDF for #<Metabolite:0x00005645ca0948e8>


  Mrv0541 02231219492D          

 60 62  0  0  1  0            999 V2000
   21.1724   -5.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8954   -5.3360    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4698   -6.3588    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.8911   -6.2119    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3786   -7.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -5.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -7.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014   -6.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485   -4.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2833   -4.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1380   -5.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5076   -5.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6442   -6.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9535   -7.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9860   -5.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9035   -7.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2279   -5.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542   -6.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4021   -5.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2449   -5.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4317   -6.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0104   -6.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3373  -10.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422   -8.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -9.9287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422  -11.1662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2401   -6.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0828   -6.2980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959   -6.7332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1099   -7.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3800   -6.9895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5936   -8.0681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0484   -6.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -9.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8188   -9.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -9.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0655   -6.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422  -10.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8187   -6.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3125   -6.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4025   -5.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7287   -7.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -9.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4869   -6.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9083   -6.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6614   -6.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4366   -5.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1897   -5.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7683   -5.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8580   -5.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0152   -5.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3297   -5.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6110   -5.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3469   -5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2793   -4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7511   -5.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5938   -5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5042   -6.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9256   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
  8 34  1  0  0  0  0
 13 41  1  0  0  0  0
 16 40  1  0  0  0  0
 19 45  2  0  0  0  0
 20 53  2  0  0  0  0
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 22 60  2  0  0  0  0
 33 23  1  1  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
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 25 35  2  0  0  0  0
 25 44  1  0  0  0  0
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 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 53  1  0  0  0  0
 29 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 40 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 53  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029740

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26?,30-/m1/s1

> <INCHI_KEY>
AZCVXMAPLHSIKY-BOJFXZHGSA-N

> <FORMULA>
C31H52N7O18P3S

> <MOLECULAR_WEIGHT>
935.767

> <EXACT_MASS>
935.230238121

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
85.79199249983307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-3.8299777323679947

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045157335392

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479623287816

> <JCHEM_PKA_STRONGEST_BASIC>
4.946041888096896

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
209.73510000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00005645ca0948e8>

HMDB0003939
     RDKit          3D
3-Oxodecanoyl-CoA
112114  0  0  0  0  0  0  0  0999 V2000
   13.1613    1.4136   -2.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9125    0.9490   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5843   -0.5339   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466   -0.8980    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958   -2.3668    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7686   -2.6773    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6563   -1.8516    2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606   -2.0700    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1906   -2.9588    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2172   -1.1565    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9932   -1.5296    1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693   -2.5513    0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271   -0.7354    1.2967 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262    0.7615    2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453    1.8919    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    2.2454    0.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    2.7661    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    2.8987    1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    3.1032   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013    3.4241   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    2.4417   -1.6583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908    1.6324   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    1.5828    0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    0.6900   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497    0.8651   -2.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   -0.7350   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -1.2766   -1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.7742    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.5740   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -1.0401   -0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -1.8039   -0.5097 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8875   -2.2658    0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -3.1942   -1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241   -0.7871   -1.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390    0.6681   -0.3482 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1568    0.5539    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691    1.8176   -1.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2941    1.2616   -0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2643    0.3579   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6282    1.0474   -0.4772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5982    0.1486   -0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5379    0.0155    0.1209 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2662   -1.2012    0.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8800   -2.4065    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8730   -3.3103    0.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8836   -2.6793   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1038   -3.1183   -0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5427   -4.4469   -0.7476 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9134   -2.1929   -1.4209 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5626   -0.9178   -1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3690   -0.5150   -1.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4921   -1.3556   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6630    0.1161    1.3784 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4271    0.3476    2.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8679    1.3724    0.9703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7236    2.4228    1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1726    3.5311    2.3154 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.5310    2.9612    3.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5145    3.7340    2.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0134    5.0088    2.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2520    0.5522   -3.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0570    2.0578   -2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2775    2.0276   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0173    1.4818   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7819    1.1762   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6367   -0.7418   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4218   -1.1184   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4940   -0.2806    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2354   -0.6162    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1133   -2.6352   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8417   -2.9706   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7058   -2.5148    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5031   -3.7599    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9640   -0.7811    2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6080   -2.1576    3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556   -1.1508    3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611   -0.1331    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    1.0975    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    0.6241    3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152    2.7738    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2250    1.7575    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    2.1374   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    3.9273   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    2.2081   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    4.3610   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602    3.8862   -2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    2.2725   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    1.0669   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.0091   -3.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -0.8563   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175   -1.0783   -2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -2.3763   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -1.8064    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -0.0428    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -0.6944    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -2.6186   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378   -1.5298   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736   -3.0107   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254    2.5999   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0695    0.0885   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432   -0.5859   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6357    1.8854   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1843    0.9220    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9695   -2.7120    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8973   -5.2208   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5009   -4.6869   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2241   -0.2067   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9522   -0.7126    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8307    0.2387    3.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9624    1.4721    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2562    4.3671    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7617    4.9019    1.5530 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 42 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 57 60  1  0
 55 40  1  0
 52 43  1  0
 52 46  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
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 39101  1  0
 40102  1  6
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 48106  1  0
 50107  1  0
 53108  1  1
 54109  1  0
 55110  1  1
 59111  1  0
 60112  1  0
M  END
Download

PDB for #<Metabolite:0x00005645ca0948e8>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      39.522 -10.579   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      14.738  -9.961   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      19.544 -11.870   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      22.197 -11.596   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      15.640 -14.587   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      13.706 -11.103   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      11.732 -13.810   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      18.296 -12.773   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      15.771  -8.818   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      13.595  -8.928   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      20.791 -10.967   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      15.881 -10.993   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      23.603 -12.224   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      20.447 -13.117   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      18.641 -10.622   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      27.820 -14.111   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      22.825 -10.190   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      21.568 -13.001   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      28.751 -10.144   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      34.057  -9.596   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      43.739 -12.465   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      41.086 -12.740   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      13.696 -16.524   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      13.696 -19.003   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      10.905 -16.224   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       9.572 -18.534   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      10.905 -20.844   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      30.315 -12.305   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      35.621 -11.756   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      14.179 -12.569   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.272 -13.813   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.643 -13.047   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.175 -15.060   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.890 -12.144   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.239 -16.994   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.595 -17.764   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.239 -18.534   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.256 -11.950   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.905 -19.304   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.662 -12.579   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.850 -11.321   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.885 -10.544   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.627 -13.356   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.572 -16.994   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.909 -11.676   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      31.562 -11.402   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.968 -12.030   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      47.482  -9.756   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      48.887 -10.385   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      46.234 -10.659   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      50.135  -9.482   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      44.828 -10.031   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      34.215 -11.127   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      51.541 -10.111   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      43.581 -10.934   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      52.788  -9.208   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      36.869 -10.853   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      42.175 -10.305   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      38.275 -11.482   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      40.928 -11.208   0.000  0.00  0.00           C+0
CONECT    1   59   60                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   15                                             
CONECT    4   11   13   17   18                                             
CONECT    5   32   33                                                       
CONECT    6    2   30                                                       
CONECT    7   31                                                            
CONECT    8    3   34                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    4   41                                                       
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16   40                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   45                                                            
CONECT   20   53                                                            
CONECT   21   55                                                            
CONECT   22   60                                                            
CONECT   23   33   35   36                                                  
CONECT   24   36   37                                                       
CONECT   25   35   44                                                       
CONECT   26   39   44                                                       
CONECT   27   39                                                            
CONECT   28   45   46                                                       
CONECT   29   53   57                                                       
CONECT   30    6   31   32                                                  
CONECT   31    7   30   33                                                  
CONECT   32    5   30   34                                                  
CONECT   33    5   23   31                                                  
CONECT   34    8   32                                                       
CONECT   35   23   25   37                                                  
CONECT   36   23   24                                                       
CONECT   37   24   35   39                                                  
CONECT   38   40   41   42   43                                             
CONECT   39   26   27   37                                                  
CONECT   40   16   38   45                                                  
CONECT   41   13   38                                                       
CONECT   42   38                                                            
CONECT   43   38                                                            
CONECT   44   25   26                                                       
CONECT   45   19   28   40                                                  
CONECT   46   28   47                                                       
CONECT   47   46   53                                                       
CONECT   48   49   50                                                       
CONECT   49   48   51                                                       
CONECT   50   48   52                                                       
CONECT   51   49   54                                                       
CONECT   52   50   55                                                       
CONECT   53   20   29   47                                                  
CONECT   54   51   56                                                       
CONECT   55   21   52   58                                                  
CONECT   56   54                                                            
CONECT   57   29   59                                                       
CONECT   58   55   60                                                       
CONECT   59    1   57                                                       
CONECT   60    1   22   58                                                  
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END
Download

3D PDB for #<Metabolite:0x00005645ca0948e8>

COMPND    HMDB0003939
HETATM    1  C1  UNL     1      13.161   1.414  -2.804  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.912   0.949  -1.386  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.584  -0.534  -1.362  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.347  -0.898   0.094  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.996  -2.367   0.254  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.769  -2.677   1.703  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.656  -1.852   2.282  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.361  -2.070   1.637  1.00  0.00           C  
HETATM    9  O1  UNL     1       9.191  -2.959   0.843  1.00  0.00           O  
HETATM   10  C9  UNL     1       8.217  -1.157   1.976  1.00  0.00           C  
HETATM   11  C10 UNL     1       6.993  -1.530   1.266  1.00  0.00           C  
HETATM   12  O2  UNL     1       7.069  -2.551   0.540  1.00  0.00           O  
HETATM   13  S1  UNL     1       5.427  -0.735   1.297  1.00  0.00           S  
HETATM   14  C11 UNL     1       5.326   0.762   2.267  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.145   1.892   1.667  1.00  0.00           C  
HETATM   16  N1  UNL     1       5.747   2.245   0.336  1.00  0.00           N  
HETATM   17  C13 UNL     1       4.433   2.766   0.062  1.00  0.00           C  
HETATM   18  O3  UNL     1       3.679   2.899   1.028  1.00  0.00           O  
HETATM   19  C14 UNL     1       4.074   3.103  -1.303  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.701   3.424  -1.675  1.00  0.00           C  
HETATM   21  N2  UNL     1       1.687   2.442  -1.658  1.00  0.00           N  
HETATM   22  C16 UNL     1       1.091   1.632  -0.719  1.00  0.00           C  
HETATM   23  O4  UNL     1       1.361   1.583   0.482  1.00  0.00           O  
HETATM   24  C17 UNL     1      -0.026   0.690  -1.174  1.00  0.00           C  
HETATM   25  O5  UNL     1      -0.250   0.865  -2.533  1.00  0.00           O  
HETATM   26  C18 UNL     1       0.282  -0.735  -0.816  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.526  -1.277  -1.436  1.00  0.00           C  
HETATM   28  C20 UNL     1       0.508  -0.774   0.705  1.00  0.00           C  
HETATM   29  C21 UNL     1      -0.961  -1.574  -1.129  1.00  0.00           C  
HETATM   30  O6  UNL     1      -1.976  -1.040  -0.334  1.00  0.00           O  
HETATM   31  P1  UNL     1      -3.450  -1.804  -0.510  1.00  0.00           P  
HETATM   32  O7  UNL     1      -3.888  -2.266   0.884  1.00  0.00           O  
HETATM   33  O8  UNL     1      -3.340  -3.194  -1.455  1.00  0.00           O  
HETATM   34  O9  UNL     1      -4.624  -0.787  -1.182  1.00  0.00           O  
HETATM   35  P2  UNL     1      -4.739   0.668  -0.348  1.00  0.00           P  
HETATM   36  O10 UNL     1      -4.157   0.554   1.048  1.00  0.00           O  
HETATM   37  O11 UNL     1      -3.769   1.818  -1.162  1.00  0.00           O  
HETATM   38  O12 UNL     1      -6.294   1.262  -0.232  1.00  0.00           O  
HETATM   39  C22 UNL     1      -7.264   0.358  -0.630  1.00  0.00           C  
HETATM   40  C23 UNL     1      -8.628   1.047  -0.477  1.00  0.00           C  
HETATM   41  O13 UNL     1      -9.598   0.149  -0.881  1.00  0.00           O  
HETATM   42  C24 UNL     1     -10.538   0.016   0.121  1.00  0.00           C  
HETATM   43  N3  UNL     1     -11.266  -1.201   0.051  1.00  0.00           N  
HETATM   44  C25 UNL     1     -10.880  -2.407   0.498  1.00  0.00           C  
HETATM   45  N4  UNL     1     -11.873  -3.310   0.239  1.00  0.00           N  
HETATM   46  C26 UNL     1     -12.884  -2.679  -0.370  1.00  0.00           C  
HETATM   47  C27 UNL     1     -14.104  -3.118  -0.839  1.00  0.00           C  
HETATM   48  N5  UNL     1     -14.543  -4.447  -0.748  1.00  0.00           N  
HETATM   49  N6  UNL     1     -14.913  -2.193  -1.421  1.00  0.00           N  
HETATM   50  C28 UNL     1     -14.563  -0.918  -1.542  1.00  0.00           C  
HETATM   51  N7  UNL     1     -13.369  -0.515  -1.077  1.00  0.00           N  
HETATM   52  C29 UNL     1     -12.492  -1.356  -0.483  1.00  0.00           C  
HETATM   53  C30 UNL     1      -9.663   0.116   1.378  1.00  0.00           C  
HETATM   54  O14 UNL     1     -10.427   0.348   2.501  1.00  0.00           O  
HETATM   55  C31 UNL     1      -8.868   1.372   0.970  1.00  0.00           C  
HETATM   56  O15 UNL     1      -9.724   2.423   1.183  1.00  0.00           O  
HETATM   57  P3  UNL     1      -9.173   3.531   2.315  1.00  0.00           P  
HETATM   58  O16 UNL     1      -9.531   2.961   3.691  1.00  0.00           O  
HETATM   59  O17 UNL     1      -7.514   3.734   2.276  1.00  0.00           O  
HETATM   60  O18 UNL     1     -10.013   5.009   2.191  1.00  0.00           O  
HETATM   61  H1  UNL     1      13.252   0.552  -3.515  1.00  0.00           H  
HETATM   62  H2  UNL     1      14.057   2.058  -2.890  1.00  0.00           H  
HETATM   63  H3  UNL     1      12.278   2.028  -3.151  1.00  0.00           H  
HETATM   64  H4  UNL     1      12.017   1.482  -0.959  1.00  0.00           H  
HETATM   65  H5  UNL     1      13.782   1.176  -0.727  1.00  0.00           H  
HETATM   66  H6  UNL     1      11.637  -0.742  -1.895  1.00  0.00           H  
HETATM   67  H7  UNL     1      13.422  -1.118  -1.766  1.00  0.00           H  
HETATM   68  H8  UNL     1      11.494  -0.281   0.474  1.00  0.00           H  
HETATM   69  H9  UNL     1      13.235  -0.616   0.680  1.00  0.00           H  
HETATM   70  H10 UNL     1      11.113  -2.635  -0.326  1.00  0.00           H  
HETATM   71  H11 UNL     1      12.842  -2.971  -0.149  1.00  0.00           H  
HETATM   72  H12 UNL     1      12.706  -2.515   2.284  1.00  0.00           H  
HETATM   73  H13 UNL     1      11.503  -3.760   1.785  1.00  0.00           H  
HETATM   74  H14 UNL     1      10.964  -0.781   2.348  1.00  0.00           H  
HETATM   75  H15 UNL     1      10.608  -2.158   3.379  1.00  0.00           H  
HETATM   76  H16 UNL     1       8.056  -1.151   3.091  1.00  0.00           H  
HETATM   77  H17 UNL     1       8.561  -0.133   1.666  1.00  0.00           H  
HETATM   78  H18 UNL     1       4.278   1.098   2.315  1.00  0.00           H  
HETATM   79  H19 UNL     1       5.709   0.624   3.307  1.00  0.00           H  
HETATM   80  H20 UNL     1       5.915   2.774   2.364  1.00  0.00           H  
HETATM   81  H21 UNL     1       7.225   1.758   1.781  1.00  0.00           H  
HETATM   82  H22 UNL     1       6.396   2.137  -0.464  1.00  0.00           H  
HETATM   83  H23 UNL     1       4.765   3.927  -1.698  1.00  0.00           H  
HETATM   84  H24 UNL     1       4.398   2.208  -1.961  1.00  0.00           H  
HETATM   85  H25 UNL     1       2.339   4.361  -1.099  1.00  0.00           H  
HETATM   86  H26 UNL     1       2.760   3.886  -2.736  1.00  0.00           H  
HETATM   87  H27 UNL     1       1.250   2.273  -2.681  1.00  0.00           H  
HETATM   88  H28 UNL     1      -0.923   1.067  -0.645  1.00  0.00           H  
HETATM   89  H29 UNL     1      -0.238   0.009  -3.042  1.00  0.00           H  
HETATM   90  H30 UNL     1       2.403  -0.856  -0.879  1.00  0.00           H  
HETATM   91  H31 UNL     1       1.617  -1.078  -2.523  1.00  0.00           H  
HETATM   92  H32 UNL     1       1.553  -2.376  -1.215  1.00  0.00           H  
HETATM   93  H33 UNL     1       0.171  -1.806   1.005  1.00  0.00           H  
HETATM   94  H34 UNL     1      -0.138  -0.043   1.191  1.00  0.00           H  
HETATM   95  H35 UNL     1       1.579  -0.694   0.930  1.00  0.00           H  
HETATM   96  H36 UNL     1      -0.705  -2.619  -0.865  1.00  0.00           H  
HETATM   97  H37 UNL     1      -1.238  -1.530  -2.184  1.00  0.00           H  
HETATM   98  H38 UNL     1      -3.774  -3.011  -2.320  1.00  0.00           H  
HETATM   99  H39 UNL     1      -4.325   2.600  -1.438  1.00  0.00           H  
HETATM  100  H40 UNL     1      -7.070   0.088  -1.675  1.00  0.00           H  
HETATM  101  H41 UNL     1      -7.243  -0.586  -0.032  1.00  0.00           H  
HETATM  102  H42 UNL     1      -8.636   1.885  -1.162  1.00  0.00           H  
HETATM  103  H43 UNL     1     -11.184   0.922   0.151  1.00  0.00           H  
HETATM  104  H44 UNL     1      -9.969  -2.712   0.989  1.00  0.00           H  
HETATM  105  H45 UNL     1     -13.897  -5.221  -0.998  1.00  0.00           H  
HETATM  106  H46 UNL     1     -15.501  -4.687  -0.434  1.00  0.00           H  
HETATM  107  H47 UNL     1     -15.224  -0.207  -2.007  1.00  0.00           H  
HETATM  108  H48 UNL     1      -8.952  -0.713   1.461  1.00  0.00           H  
HETATM  109  H49 UNL     1      -9.831   0.239   3.289  1.00  0.00           H  
HETATM  110  H50 UNL     1      -7.962   1.472   1.577  1.00  0.00           H  
HETATM  111  H51 UNL     1      -7.256   4.367   1.534  1.00  0.00           H  
HETATM  112  H52 UNL     1     -10.762   4.902   1.553  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7   72   73
CONECT    7    8   74   75
CONECT    8    9    9   10
CONECT   10   11   76   77
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   78   79
CONECT   15   16   80   81
CONECT   16   17   82
CONECT   17   18   18   19
CONECT   19   20   83   84
CONECT   20   21   85   86
CONECT   21   22   87
CONECT   22   23   23   24
CONECT   24   25   26   88
CONECT   25   89
CONECT   26   27   28   29
CONECT   27   90   91   92
CONECT   28   93   94   95
CONECT   29   30   96   97
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   98
CONECT   34   35
CONECT   35   36   36   37   38
CONECT   37   99
CONECT   38   39
CONECT   39   40  100  101
CONECT   40   41   55  102
CONECT   41   42
CONECT   42   43   53  103
CONECT   43   44   52
CONECT   44   45   45  104
CONECT   45   46
CONECT   46   47   47   52
CONECT   47   48   49
CONECT   48  105  106
CONECT   49   50   50
CONECT   50   51  107
CONECT   51   52   52
CONECT   53   54   55  108
CONECT   54  109
CONECT   55   56  110
CONECT   56   57
CONECT   57   58   58   59   60
CONECT   59  111
CONECT   60  112
END
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SMILES for #<Metabolite:0x00005645ca0948e8>

CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
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INCHI for #<Metabolite:0x00005645ca0948e8>

InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26?,30-/m1/s1
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Synonyms
ValueSource
3-Ketodecanoyl-CoAHMDB
3-Ketodecanoyl-coenzyme AHMDB
3-Oxodecanoyl-coenzyme AHMDB
Molecular FormulaC31H52N7O18P3S
Average Mass935.767
Monoisotopic Mass935.230238121
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
CAS Registry Number50411-91-1
SMILES
CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26?,30-/m1/s1
InChI KeyAZCVXMAPLHSIKY-BOJFXZHGSA-N