Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-23 14:04:43 UTC

Update Date

2022-03-07 02:49:32 UTC

HMDB ID

HMDB0006521

Secondary Accession Numbers

HMDB06521

Metabolite Identification

Common Name

cis-Vaccenoyl CoA

Description

Vaccenoyl CoA is a coenzyme A derivative of vaccenic acid. There are both cis (or R) and trans (or S) forms of Vaccenoyl CoA. Vaccenoyl CoA derivatives were found to be active substrates in vitro in the acylation of glycerol 3-phosphate. It is involved in the biosynthesis and oxidation of fatty acids as well as in ceramide formation.

Structure

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


  Mrv1652309042000322D          

 68 70  0  0  1  0            999 V2000
   35.1552   -5.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1552   -6.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0972   -4.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0391   -5.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0391   -6.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0972   -7.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1208   -5.1845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4816   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1208   -6.9443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0972   -4.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6664   -9.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4171   -9.1173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.0311   -8.2787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.0418   -7.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0847   -8.2401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.6592  -10.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3728  -10.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0232   -7.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8486   -7.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2947   -9.7003    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.2947   -8.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3985  -10.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9032  -10.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9244   -6.8618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.9244   -5.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9723   -7.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5329   -7.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0481   -6.8898    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0481   -6.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0959   -7.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6566   -7.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2291   -6.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9410   -7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6580   -6.9168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3699   -7.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0869   -6.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7989   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5159   -6.9344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2277   -7.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9447   -6.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.6617   -7.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3787   -6.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1831   -7.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1759   -7.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2366   -8.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5187   -6.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3861   -6.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3649   -8.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5121   -7.3161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0832   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7976   -6.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7976   -6.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3687   -6.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6542   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6517   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662   -6.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0807   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952   -6.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2241   -6.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9385   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6530   -6.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3674   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0819   -6.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7964   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5109   -6.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2253   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9398   -6.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 19  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 30 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 39 45  2  0  0  0  0
 40 46  1  6  0  0  0
 40 47  1  1  0  0  0
 35 48  2  0  0  0  0
 32 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
 49 51  1  0  0  0  0
 53 50  1  0  0  0  0
 54 53  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  2  0  0  0  0
 63 62  1  0  0  0  0
 64 63  1  0  0  0  0
 65 64  1  0  0  0  0
 66 65  1  0  0  0  0
 67 66  1  0  0  0  0
 68 67  1  0  0  0  0
 54 68  1  0  0  0  0
M  END

HMDB0006521
     RDKit          3D
cis-Vaccenoyl CoA
135137  0  0  0  0  0  0  0  0999 V2000
   -6.5967   -2.7614   -3.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5307   -1.7007   -3.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1854   -0.3129   -3.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879    0.6917   -3.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6633    2.0896   -3.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173    2.4354   -2.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050    2.3714   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330    3.4348   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347    3.4293    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098    2.0598    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    2.1365    2.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    0.7662    2.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    0.8455    4.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -0.2799    4.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010   -1.6578    4.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -2.2693    3.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -3.6875    3.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -3.7751    3.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   -3.5771    5.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3340   -4.0906    3.3568 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194   -4.2881    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032   -3.0607    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -2.5107    0.5886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   -3.2736   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411   -4.4061   -0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   -2.7066   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -3.6319   -1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -3.1688   -1.6799 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184   -1.9238   -2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -1.2382   -2.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012   -1.5280   -2.5977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3878   -1.4464   -1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -0.4032   -3.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -0.7918   -4.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842   -0.1871   -3.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    0.8959   -3.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.4070   -1.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    2.8711   -1.7112 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2856    3.3784   -3.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.6503   -0.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    3.9959   -1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    4.3733    0.5036 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1703    3.9476    0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    6.0320    0.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    3.5919    1.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    2.4920    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    1.7305    1.6754 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7078    0.6243    1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    0.1456    1.8492 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5736   -0.7086    1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663   -1.8555    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826   -2.2853    0.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599   -1.4487   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720   -1.4230   -1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1163   -2.4905   -2.2999 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262   -0.3851   -2.6935 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1159    0.6072   -2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6332    0.5572   -1.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270   -0.4353   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561    1.3471    2.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6395    1.6092    2.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598    2.4502    2.1955 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8411    3.5211    1.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9864    4.9516    2.3295 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0283    4.7560    3.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3069    5.8831    1.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944    5.8685    2.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4307   -2.4176   -2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1115   -3.6851   -2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0283   -3.0013   -4.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563   -1.8351   -4.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -1.7758   -2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158   -0.3016   -4.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7253   -0.1336   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521    0.6000   -2.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175    0.5156   -4.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723    2.1863   -4.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8869    2.8562   -3.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3070    1.7809   -2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735    3.4991   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1340    1.4357   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9343    4.3452   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373    4.2221    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2704    3.6587    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510    1.3423    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801    1.7879    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797    2.8870    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840    2.4072    3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    0.5018    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925    0.0679    2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    1.7909    4.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    1.0461    4.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729   -0.0314    5.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -0.2925    3.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372   -2.3382    5.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -1.5800    5.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757   -2.4478    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -1.7349    2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -4.3378    3.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -4.0886    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793   -5.0992    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7586   -4.7498    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1934   -3.2657   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3364   -2.2667    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373   -1.5633    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -2.6674    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -1.6966   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782   -3.6920   -2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -4.6309   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753   -3.7622   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -2.4405   -3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.7874   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -1.3533   -5.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    0.1217   -5.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -1.3997   -4.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    0.3709   -4.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    0.3943   -3.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -1.1832   -3.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639    0.8271   -3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    1.6294   -3.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    1.7195   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    6.4778    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    2.7651   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955    1.8422    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    1.2656    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -0.4999    2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888   -2.3481    2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9725   -3.4727   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8956   -2.2718   -2.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794    1.4157   -2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256    1.1248    3.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301    1.4656    2.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896    2.8564    3.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696    5.5565    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    6.7763    2.3519 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 49 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 64 67  1  0
 62 47  1  0
 59 50  1  0
 59 53  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  2 71  1  0
  2 72  1  0
  3 73  1  0
  3 74  1  0
  4 75  1  0
  4 76  1  0
  5 77  1  0
  5 78  1  0
  6 79  1  0
  6 80  1  0
  7 81  1  0
  8 82  1  0
  9 83  1  0
  9 84  1  0
 10 85  1  0
 10 86  1  0
 11 87  1  0
 11 88  1  0
 12 89  1  0
 12 90  1  0
 13 91  1  0
 13 92  1  0
 14 93  1  0
 14 94  1  0
 15 95  1  0
 15 96  1  0
 16 97  1  0
 16 98  1  0
 17 99  1  0
 17100  1  0
 21101  1  0
 21102  1  0
 22103  1  0
 22104  1  0
 23105  1  0
 26106  1  0
 26107  1  0
 27108  1  0
 27109  1  0
 28110  1  0
 31111  1  6
 32112  1  0
 34113  1  0
 34114  1  0
 34115  1  0
 35116  1  0
 35117  1  0
 35118  1  0
 36119  1  0
 36120  1  0
 40121  1  0
 44122  1  0
 46123  1  0
 46124  1  0
 47125  1  1
 49126  1  1
 51127  1  0
 55128  1  0
 55129  1  0
 57130  1  0
 60131  1  0
 61132  1  0
 62133  1  1
 66134  1  0
 67135  1  0
M  END


  Mrv1652309042000322D          

 68 70  0  0  1  0            999 V2000
   35.1552   -5.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1552   -6.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0972   -4.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0391   -5.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0391   -6.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0972   -7.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1208   -5.1845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4816   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1208   -6.9443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0972   -4.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6664   -9.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4171   -9.1173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.0311   -8.2787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.0418   -7.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0847   -8.2401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.6592  -10.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3728  -10.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0232   -7.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8486   -7.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2947   -9.7003    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.2947   -8.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3985  -10.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9032  -10.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9244   -6.8618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.9244   -5.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9723   -7.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5329   -7.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0481   -6.8898    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0481   -6.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0959   -7.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6566   -7.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2291   -6.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9410   -7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6580   -6.9168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3699   -7.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0869   -6.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7989   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5159   -6.9344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2277   -7.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9447   -6.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.6617   -7.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3787   -6.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1831   -7.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1759   -7.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2366   -8.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5187   -6.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3861   -6.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3649   -8.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5121   -7.3161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0832   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7976   -6.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7976   -6.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3687   -6.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6542   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6517   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662   -6.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0807   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952   -6.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2241   -6.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9385   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6530   -6.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3674   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0819   -6.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7964   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5109   -6.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2253   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9398   -6.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 19  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 30 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 39 45  2  0  0  0  0
 40 46  1  6  0  0  0
 40 47  1  1  0  0  0
 35 48  2  0  0  0  0
 32 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
 49 51  1  0  0  0  0
 53 50  1  0  0  0  0
 54 53  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  2  0  0  0  0
 63 62  1  0  0  0  0
 64 63  1  0  0  0  0
 65 64  1  0  0  0  0
 66 65  1  0  0  0  0
 67 66  1  0  0  0  0
 68 67  1  0  0  0  0
 54 68  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006521

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\C=C\CCCCCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9+/t28-,32?,33+,34+,38-/m1/s1

> <INCHI_KEY>
HEJOXXLSCAQQGQ-HHFSZNSTSA-N

> <FORMULA>
C39H68N7O17P3S

> <MOLECULAR_WEIGHT>
1031.98

> <EXACT_MASS>
1031.360524011

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
102.64242484980534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(11E)-octadec-11-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
1.1255250521853757

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761868

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820978781339821

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
246.96650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(11E)-octadec-11-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006521
     RDKit          3D
cis-Vaccenoyl CoA
135137  0  0  0  0  0  0  0  0999 V2000
   -6.5967   -2.7614   -3.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5307   -1.7007   -3.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1854   -0.3129   -3.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879    0.6917   -3.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6633    2.0896   -3.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173    2.4354   -2.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050    2.3714   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330    3.4348   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347    3.4293    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098    2.0598    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    2.1365    2.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    0.7662    2.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    0.8455    4.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -0.2799    4.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010   -1.6578    4.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -2.2693    3.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -3.6875    3.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -3.7751    3.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   -3.5771    5.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3340   -4.0906    3.3568 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194   -4.2881    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032   -3.0607    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -2.5107    0.5886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   -3.2736   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411   -4.4061   -0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   -2.7066   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -3.6319   -1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -3.1688   -1.6799 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184   -1.9238   -2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -1.2382   -2.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012   -1.5280   -2.5977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3878   -1.4464   -1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -0.4032   -3.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -0.7918   -4.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842   -0.1871   -3.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    0.8959   -3.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.4070   -1.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    2.8711   -1.7112 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2856    3.3784   -3.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.6503   -0.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    3.9959   -1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    4.3733    0.5036 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1703    3.9476    0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    6.0320    0.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    3.5919    1.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    2.4920    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    1.7305    1.6754 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7078    0.6243    1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    0.1456    1.8492 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5736   -0.7086    1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663   -1.8555    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826   -2.2853    0.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599   -1.4487   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720   -1.4230   -1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1163   -2.4905   -2.2999 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262   -0.3851   -2.6935 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1159    0.6072   -2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6332    0.5572   -1.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270   -0.4353   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561    1.3471    2.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6395    1.6092    2.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598    2.4502    2.1955 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8411    3.5211    1.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9864    4.9516    2.3295 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0283    4.7560    3.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3069    5.8831    1.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944    5.8685    2.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4307   -2.4176   -2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1115   -3.6851   -2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0283   -3.0013   -4.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563   -1.8351   -4.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -1.7758   -2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158   -0.3016   -4.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7253   -0.1336   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521    0.6000   -2.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175    0.5156   -4.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723    2.1863   -4.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8869    2.8562   -3.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3070    1.7809   -2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735    3.4991   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1340    1.4357   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9343    4.3452   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373    4.2221    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2704    3.6587    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510    1.3423    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801    1.7879    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797    2.8870    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840    2.4072    3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    0.5018    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925    0.0679    2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    1.7909    4.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    1.0461    4.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729   -0.0314    5.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -0.2925    3.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372   -2.3382    5.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -1.5800    5.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757   -2.4478    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -1.7349    2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -4.3378    3.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -4.0886    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793   -5.0992    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7586   -4.7498    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1934   -3.2657   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3364   -2.2667    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373   -1.5633    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -2.6674    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -1.6966   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782   -3.6920   -2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -4.6309   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753   -3.7622   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -2.4405   -3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.7874   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -1.3533   -5.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    0.1217   -5.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -1.3997   -4.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    0.3709   -4.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    0.3943   -3.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -1.1832   -3.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639    0.8271   -3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    1.6294   -3.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    1.7195   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    6.4778    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    2.7651   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955    1.8422    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    1.2656    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -0.4999    2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888   -2.3481    2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9725   -3.4727   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8956   -2.2718   -2.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794    1.4157   -2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256    1.1248    3.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301    1.4656    2.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896    2.8564    3.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696    5.5565    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    6.7763    2.3519 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 49 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 64 67  1  0
 62 47  1  0
 59 50  1  0
 59 53  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  2 71  1  0
  2 72  1  0
  3 73  1  0
  3 74  1  0
  4 75  1  0
  4 76  1  0
  5 77  1  0
  5 78  1  0
  6 79  1  0
  6 80  1  0
  7 81  1  0
  8 82  1  0
  9 83  1  0
  9 84  1  0
 10 85  1  0
 10 86  1  0
 11 87  1  0
 11 88  1  0
 12 89  1  0
 12 90  1  0
 13 91  1  0
 13 92  1  0
 14 93  1  0
 14 94  1  0
 15 95  1  0
 15 96  1  0
 16 97  1  0
 16 98  1  0
 17 99  1  0
 17100  1  0
 21101  1  0
 21102  1  0
 22103  1  0
 22104  1  0
 23105  1  0
 26106  1  0
 26107  1  0
 27108  1  0
 27109  1  0
 28110  1  0
 31111  1  6
 32112  1  0
 34113  1  0
 34114  1  0
 34115  1  0
 35116  1  0
 35117  1  0
 35118  1  0
 36119  1  0
 36120  1  0
 40121  1  0
 44122  1  0
 46123  1  0
 46124  1  0
 47125  1  1
 49126  1  1
 51127  1  0
 55128  1  0
 55129  1  0
 57130  1  0
 60131  1  0
 61132  1  0
 62133  1  1
 66134  1  0
 67135  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      65.623 -10.305   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      65.623 -12.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      67.381  -9.290   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      69.140 -10.305   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      69.140 -12.335   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      67.381 -13.351   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      63.692  -9.678   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      62.499 -11.320   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      63.692 -12.963   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      67.381  -7.521   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      62.844 -17.019   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      60.512 -17.019   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      59.791 -15.454   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      61.678 -14.266   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      63.625 -15.382   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      62.831 -18.734   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      60.429 -18.734   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      59.777 -13.618   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      57.584 -13.618   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      58.417 -18.107   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      58.417 -16.461   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      56.744 -18.682   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      57.686 -19.963   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      55.859 -12.809   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      55.859 -11.162   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      54.082 -13.670   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      55.128 -14.665   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      52.356 -12.861   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      52.356 -11.214   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      50.579 -13.722   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      51.626 -14.717   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      35.894 -12.895   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.223 -13.673   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      38.562 -12.911   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      39.890 -13.690   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.229 -12.928   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      42.558 -13.706   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      43.896 -12.944   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      45.225 -13.722   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      46.563 -12.960   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      47.902 -13.722   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      49.240 -12.960   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      47.008 -14.773   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      48.862 -14.825   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      45.242 -15.210   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      47.635 -11.798   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      45.521 -11.798   0.000  0.00  0.00           H+0
HETATM   48  O   UNK     0      39.881 -15.230   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0      34.556 -13.657   0.000  0.00  0.00           S+0
HETATM   50  C   UNK     0      31.889 -13.657   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.222 -12.887   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      33.222 -11.347   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      30.555 -12.887   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.221 -13.657   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.550 -13.657   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.884 -12.887   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.217 -13.657   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.551 -12.887   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.885 -13.657   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.218 -12.887   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      18.552 -13.657   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      19.886 -12.887   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      21.219 -13.657   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      22.553 -12.887   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      23.887 -13.657   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      25.220 -12.887   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      26.554 -13.657   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      27.888 -12.887   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1    6    9                                                  
CONECT    3    1    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2   15                                                  
CONECT   10    3                                                            
CONECT   11   12   15   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11    9                                                  
CONECT   16   11                                                            
CONECT   17   12   20                                                       
CONECT   18   13   19                                                       
CONECT   19   18   24                                                       
CONECT   20   21   17   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   25   19   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   28                                                       
CONECT   27   24                                                            
CONECT   28   29   26   30   31                                             
CONECT   29   28                                                            
CONECT   30   28   42                                                       
CONECT   31   28                                                            
CONECT   32   33   49                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41   46   47                                             
CONECT   41   40   42   43   44                                             
CONECT   42   41   30                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   39                                                            
CONECT   46   40                                                            
CONECT   47   40                                                            
CONECT   48   35                                                            
CONECT   49   32   51                                                       
CONECT   50   51   53                                                       
CONECT   51   50   52   49                                                  
CONECT   52   51                                                            
CONECT   53   50   54                                                       
CONECT   54   53   68                                                       
CONECT   55   56                                                            
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   54                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

COMPND    HMDB0006521
HETATM    1  C1  UNL     1      -6.597  -2.761  -3.248  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.531  -1.701  -3.409  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.185  -0.313  -3.436  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.088   0.692  -3.602  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.663   2.090  -3.638  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.417   2.435  -2.382  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.605   2.371  -1.155  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.433   3.435  -0.362  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.635   3.429   0.875  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.010   2.060   1.127  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.274   2.137   2.439  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.603   0.766   2.754  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.956   0.846   4.067  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.153  -0.280   4.533  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.701  -1.658   4.598  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.921  -2.269   3.268  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.476  -3.688   3.332  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.791  -3.775   3.985  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.727  -3.577   5.257  1.00  0.00           O  
HETATM   20  S1  UNL     1      -5.334  -4.091   3.357  1.00  0.00           S  
HETATM   21  C19 UNL     1      -5.719  -4.288   1.681  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.703  -3.061   0.824  1.00  0.00           C  
HETATM   23  N1  UNL     1      -4.414  -2.511   0.589  1.00  0.00           N  
HETATM   24  C21 UNL     1      -3.441  -3.274  -0.171  1.00  0.00           C  
HETATM   25  O2  UNL     1      -3.741  -4.406  -0.608  1.00  0.00           O  
HETATM   26  C22 UNL     1      -2.106  -2.707  -0.426  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.380  -3.632  -1.383  1.00  0.00           C  
HETATM   28  N2  UNL     1      -0.037  -3.169  -1.680  1.00  0.00           N  
HETATM   29  C24 UNL     1       0.218  -1.924  -2.342  1.00  0.00           C  
HETATM   30  O3  UNL     1      -0.751  -1.238  -2.673  1.00  0.00           O  
HETATM   31  C25 UNL     1       1.601  -1.528  -2.598  1.00  0.00           C  
HETATM   32  O4  UNL     1       2.388  -1.446  -1.454  1.00  0.00           O  
HETATM   33  C26 UNL     1       1.795  -0.403  -3.557  1.00  0.00           C  
HETATM   34  C27 UNL     1       1.217  -0.792  -4.925  1.00  0.00           C  
HETATM   35  C28 UNL     1       3.284  -0.187  -3.817  1.00  0.00           C  
HETATM   36  C29 UNL     1       1.151   0.896  -3.186  1.00  0.00           C  
HETATM   37  O5  UNL     1       1.606   1.407  -1.957  1.00  0.00           O  
HETATM   38  P1  UNL     1       0.784   2.871  -1.711  1.00  0.00           P  
HETATM   39  O6  UNL     1       0.286   3.378  -3.043  1.00  0.00           O  
HETATM   40  O7  UNL     1      -0.523   2.650  -0.655  1.00  0.00           O  
HETATM   41  O8  UNL     1       1.878   3.996  -1.120  1.00  0.00           O  
HETATM   42  P2  UNL     1       1.558   4.373   0.504  1.00  0.00           P  
HETATM   43  O9  UNL     1       0.170   3.948   0.923  1.00  0.00           O  
HETATM   44  O10 UNL     1       1.690   6.032   0.750  1.00  0.00           O  
HETATM   45  O11 UNL     1       2.660   3.592   1.523  1.00  0.00           O  
HETATM   46  C30 UNL     1       3.203   2.492   0.863  1.00  0.00           C  
HETATM   47  C31 UNL     1       4.183   1.731   1.675  1.00  0.00           C  
HETATM   48  O12 UNL     1       4.708   0.624   1.003  1.00  0.00           O  
HETATM   49  C32 UNL     1       5.709   0.146   1.849  1.00  0.00           C  
HETATM   50  N3  UNL     1       6.574  -0.709   1.091  1.00  0.00           N  
HETATM   51  C33 UNL     1       7.166  -1.856   1.465  1.00  0.00           C  
HETATM   52  N4  UNL     1       7.883  -2.285   0.403  1.00  0.00           N  
HETATM   53  C34 UNL     1       7.760  -1.449  -0.623  1.00  0.00           C  
HETATM   54  C35 UNL     1       8.272  -1.423  -1.906  1.00  0.00           C  
HETATM   55  N5  UNL     1       9.116  -2.490  -2.300  1.00  0.00           N  
HETATM   56  N6  UNL     1       7.926  -0.385  -2.693  1.00  0.00           N  
HETATM   57  C36 UNL     1       7.116   0.607  -2.288  1.00  0.00           C  
HETATM   58  N7  UNL     1       6.633   0.557  -1.044  1.00  0.00           N  
HETATM   59  C37 UNL     1       6.927  -0.435  -0.199  1.00  0.00           C  
HETATM   60  C38 UNL     1       6.356   1.347   2.459  1.00  0.00           C  
HETATM   61  O13 UNL     1       7.640   1.609   2.058  1.00  0.00           O  
HETATM   62  C39 UNL     1       5.360   2.450   2.195  1.00  0.00           C  
HETATM   63  O14 UNL     1       5.841   3.521   1.511  1.00  0.00           O  
HETATM   64  P3  UNL     1       5.986   4.952   2.330  1.00  0.00           P  
HETATM   65  O15 UNL     1       6.028   4.756   3.851  1.00  0.00           O  
HETATM   66  O16 UNL     1       7.307   5.883   1.918  1.00  0.00           O  
HETATM   67  O17 UNL     1       4.594   5.868   2.028  1.00  0.00           O  
HETATM   68  H1  UNL     1      -7.431  -2.418  -2.591  1.00  0.00           H  
HETATM   69  H2  UNL     1      -6.112  -3.685  -2.882  1.00  0.00           H  
HETATM   70  H3  UNL     1      -7.028  -3.001  -4.254  1.00  0.00           H  
HETATM   71  H4  UNL     1      -5.056  -1.835  -4.402  1.00  0.00           H  
HETATM   72  H5  UNL     1      -4.804  -1.776  -2.573  1.00  0.00           H  
HETATM   73  H6  UNL     1      -6.816  -0.302  -4.330  1.00  0.00           H  
HETATM   74  H7  UNL     1      -6.725  -0.134  -2.489  1.00  0.00           H  
HETATM   75  H8  UNL     1      -4.352   0.600  -2.765  1.00  0.00           H  
HETATM   76  H9  UNL     1      -4.517   0.516  -4.528  1.00  0.00           H  
HETATM   77  H10 UNL     1      -6.372   2.186  -4.486  1.00  0.00           H  
HETATM   78  H11 UNL     1      -4.887   2.856  -3.802  1.00  0.00           H  
HETATM   79  H12 UNL     1      -7.307   1.781  -2.287  1.00  0.00           H  
HETATM   80  H13 UNL     1      -6.774   3.499  -2.529  1.00  0.00           H  
HETATM   81  H14 UNL     1      -5.134   1.436  -0.888  1.00  0.00           H  
HETATM   82  H15 UNL     1      -5.934   4.345  -0.698  1.00  0.00           H  
HETATM   83  H16 UNL     1      -3.837   4.222   0.881  1.00  0.00           H  
HETATM   84  H17 UNL     1      -5.270   3.659   1.766  1.00  0.00           H  
HETATM   85  H18 UNL     1      -4.851   1.342   1.162  1.00  0.00           H  
HETATM   86  H19 UNL     1      -3.280   1.788   0.346  1.00  0.00           H  
HETATM   87  H20 UNL     1      -2.480   2.887   2.386  1.00  0.00           H  
HETATM   88  H21 UNL     1      -3.984   2.407   3.227  1.00  0.00           H  
HETATM   89  H22 UNL     1      -1.934   0.502   1.959  1.00  0.00           H  
HETATM   90  H23 UNL     1      -3.493   0.068   2.749  1.00  0.00           H  
HETATM   91  H24 UNL     1      -1.301   1.791   4.065  1.00  0.00           H  
HETATM   92  H25 UNL     1      -2.755   1.046   4.882  1.00  0.00           H  
HETATM   93  H26 UNL     1      -0.773  -0.031   5.600  1.00  0.00           H  
HETATM   94  H27 UNL     1      -0.139  -0.293   3.974  1.00  0.00           H  
HETATM   95  H28 UNL     1      -1.037  -2.338   5.194  1.00  0.00           H  
HETATM   96  H29 UNL     1      -2.696  -1.580   5.135  1.00  0.00           H  
HETATM   97  H30 UNL     1      -0.876  -2.448   2.804  1.00  0.00           H  
HETATM   98  H31 UNL     1      -2.503  -1.735   2.551  1.00  0.00           H  
HETATM   99  H32 UNL     1      -1.721  -4.338   3.870  1.00  0.00           H  
HETATM  100  H33 UNL     1      -2.518  -4.089   2.315  1.00  0.00           H  
HETATM  101  H34 UNL     1      -5.079  -5.099   1.177  1.00  0.00           H  
HETATM  102  H35 UNL     1      -6.759  -4.750   1.577  1.00  0.00           H  
HETATM  103  H36 UNL     1      -6.193  -3.266  -0.185  1.00  0.00           H  
HETATM  104  H37 UNL     1      -6.336  -2.267   1.311  1.00  0.00           H  
HETATM  105  H38 UNL     1      -4.137  -1.563   0.929  1.00  0.00           H  
HETATM  106  H39 UNL     1      -1.474  -2.667   0.500  1.00  0.00           H  
HETATM  107  H40 UNL     1      -2.165  -1.697  -0.849  1.00  0.00           H  
HETATM  108  H41 UNL     1      -1.978  -3.692  -2.342  1.00  0.00           H  
HETATM  109  H42 UNL     1      -1.321  -4.631  -0.920  1.00  0.00           H  
HETATM  110  H43 UNL     1       0.775  -3.762  -1.411  1.00  0.00           H  
HETATM  111  H44 UNL     1       2.097  -2.441  -3.148  1.00  0.00           H  
HETATM  112  H45 UNL     1       3.300  -1.787  -1.555  1.00  0.00           H  
HETATM  113  H46 UNL     1       1.973  -1.353  -5.487  1.00  0.00           H  
HETATM  114  H47 UNL     1       0.932   0.122  -5.449  1.00  0.00           H  
HETATM  115  H48 UNL     1       0.314  -1.400  -4.735  1.00  0.00           H  
HETATM  116  H49 UNL     1       3.429   0.371  -4.783  1.00  0.00           H  
HETATM  117  H50 UNL     1       3.750   0.394  -3.017  1.00  0.00           H  
HETATM  118  H51 UNL     1       3.756  -1.183  -3.920  1.00  0.00           H  
HETATM  119  H52 UNL     1       0.064   0.827  -3.257  1.00  0.00           H  
HETATM  120  H53 UNL     1       1.482   1.629  -3.972  1.00  0.00           H  
HETATM  121  H54 UNL     1      -0.574   1.720  -0.364  1.00  0.00           H  
HETATM  122  H55 UNL     1       2.352   6.478   0.188  1.00  0.00           H  
HETATM  123  H56 UNL     1       3.553   2.765  -0.158  1.00  0.00           H  
HETATM  124  H57 UNL     1       2.295   1.842   0.646  1.00  0.00           H  
HETATM  125  H58 UNL     1       3.606   1.266   2.532  1.00  0.00           H  
HETATM  126  H59 UNL     1       5.179  -0.500   2.597  1.00  0.00           H  
HETATM  127  H60 UNL     1       7.089  -2.348   2.438  1.00  0.00           H  
HETATM  128  H61 UNL     1       8.973  -3.473  -1.940  1.00  0.00           H  
HETATM  129  H62 UNL     1       9.896  -2.272  -2.962  1.00  0.00           H  
HETATM  130  H63 UNL     1       6.879   1.416  -2.981  1.00  0.00           H  
HETATM  131  H64 UNL     1       6.426   1.125   3.565  1.00  0.00           H  
HETATM  132  H65 UNL     1       8.330   1.466   2.745  1.00  0.00           H  
HETATM  133  H66 UNL     1       5.090   2.856   3.223  1.00  0.00           H  
HETATM  134  H67 UNL     1       7.770   5.557   1.087  1.00  0.00           H  
HETATM  135  H68 UNL     1       4.640   6.776   2.352  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   71   72
CONECT    3    4   73   74
CONECT    4    5   75   76
CONECT    5    6   77   78
CONECT    6    7   79   80
CONECT    7    8    8   81
CONECT    8    9   82
CONECT    9   10   83   84
CONECT   10   11   85   86
CONECT   11   12   87   88
CONECT   12   13   89   90
CONECT   13   14   91   92
CONECT   14   15   93   94
CONECT   15   16   95   96
CONECT   16   17   97   98
CONECT   17   18   99  100
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22  101  102
CONECT   22   23  103  104
CONECT   23   24  105
CONECT   24   25   25   26
CONECT   26   27  106  107
CONECT   27   28  108  109
CONECT   28   29  110
CONECT   29   30   30   31
CONECT   31   32   33  111
CONECT   32  112
CONECT   33   34   35   36
CONECT   34  113  114  115
CONECT   35  116  117  118
CONECT   36   37  119  120
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40  121
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  122
CONECT   45   46
CONECT   46   47  123  124
CONECT   47   48   62  125
CONECT   48   49
CONECT   49   50   60  126
CONECT   50   51   59
CONECT   51   52   52  127
CONECT   52   53
CONECT   53   54   54   59
CONECT   54   55   56
CONECT   55  128  129
CONECT   56   57   57
CONECT   57   58  130
CONECT   58   59   59
CONECT   60   61   62  131
CONECT   61  132
CONECT   62   63  133
CONECT   63   64
CONECT   64   65   65   66   67
CONECT   66  134
CONECT   67  135
END

HMDB0006521
     RDKit          3D
cis-Vaccenoyl CoA
135137  0  0  0  0  0  0  0  0999 V2000
   -6.5967   -2.7614   -3.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5307   -1.7007   -3.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1854   -0.3129   -3.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879    0.6917   -3.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6633    2.0896   -3.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173    2.4354   -2.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050    2.3714   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330    3.4348   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347    3.4293    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098    2.0598    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    2.1365    2.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    0.7662    2.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    0.8455    4.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -0.2799    4.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010   -1.6578    4.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -2.2693    3.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -3.6875    3.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -3.7751    3.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   -3.5771    5.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3340   -4.0906    3.3568 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194   -4.2881    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032   -3.0607    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -2.5107    0.5886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   -3.2736   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411   -4.4061   -0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   -2.7066   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -3.6319   -1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -3.1688   -1.6799 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184   -1.9238   -2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -1.2382   -2.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012   -1.5280   -2.5977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3878   -1.4464   -1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -0.4032   -3.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -0.7918   -4.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842   -0.1871   -3.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    0.8959   -3.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.4070   -1.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    2.8711   -1.7112 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2856    3.3784   -3.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.6503   -0.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    3.9959   -1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    4.3733    0.5036 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1703    3.9476    0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    6.0320    0.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    3.5919    1.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    2.4920    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    1.7305    1.6754 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7078    0.6243    1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    0.1456    1.8492 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5736   -0.7086    1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663   -1.8555    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826   -2.2853    0.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599   -1.4487   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720   -1.4230   -1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1163   -2.4905   -2.2999 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262   -0.3851   -2.6935 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1159    0.6072   -2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6332    0.5572   -1.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270   -0.4353   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561    1.3471    2.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6395    1.6092    2.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598    2.4502    2.1955 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8411    3.5211    1.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9864    4.9516    2.3295 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0283    4.7560    3.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3069    5.8831    1.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944    5.8685    2.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4307   -2.4176   -2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1115   -3.6851   -2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0283   -3.0013   -4.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563   -1.8351   -4.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -1.7758   -2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158   -0.3016   -4.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7253   -0.1336   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521    0.6000   -2.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175    0.5156   -4.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723    2.1863   -4.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8869    2.8562   -3.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3070    1.7809   -2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735    3.4991   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1340    1.4357   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9343    4.3452   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373    4.2221    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2704    3.6587    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510    1.3423    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801    1.7879    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797    2.8870    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840    2.4072    3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    0.5018    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925    0.0679    2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    1.7909    4.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    1.0461    4.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729   -0.0314    5.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -0.2925    3.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372   -2.3382    5.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -1.5800    5.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757   -2.4478    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -1.7349    2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -4.3378    3.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -4.0886    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793   -5.0992    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7586   -4.7498    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1934   -3.2657   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3364   -2.2667    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373   -1.5633    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -2.6674    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -1.6966   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782   -3.6920   -2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -4.6309   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753   -3.7622   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -2.4405   -3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.7874   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -1.3533   -5.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    0.1217   -5.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -1.3997   -4.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    0.3709   -4.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    0.3943   -3.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -1.1832   -3.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639    0.8271   -3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    1.6294   -3.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    1.7195   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    6.4778    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    2.7651   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955    1.8422    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    1.2656    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -0.4999    2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888   -2.3481    2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9725   -3.4727   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8956   -2.2718   -2.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794    1.4157   -2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256    1.1248    3.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301    1.4656    2.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896    2.8564    3.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696    5.5565    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    6.7763    2.3519 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 49 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 64 67  1  0
 62 47  1  0
 59 50  1  0
 59 53  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  2 71  1  0
  2 72  1  0
  3 73  1  0
  3 74  1  0
  4 75  1  0
  4 76  1  0
  5 77  1  0
  5 78  1  0
  6 79  1  0
  6 80  1  0
  7 81  1  0
  8 82  1  0
  9 83  1  0
  9 84  1  0
 10 85  1  0
 10 86  1  0
 11 87  1  0
 11 88  1  0
 12 89  1  0
 12 90  1  0
 13 91  1  0
 13 92  1  0
 14 93  1  0
 14 94  1  0
 15 95  1  0
 15 96  1  0
 16 97  1  0
 16 98  1  0
 17 99  1  0
 17100  1  0
 21101  1  0
 21102  1  0
 22103  1  0
 22104  1  0
 23105  1  0
 26106  1  0
 26107  1  0
 27108  1  0
 27109  1  0
 28110  1  0
 31111  1  6
 32112  1  0
 34113  1  0
 34114  1  0
 34115  1  0
 35116  1  0
 35117  1  0
 35118  1  0
 36119  1  0
 36120  1  0
 40121  1  0
 44122  1  0
 46123  1  0
 46124  1  0
 47125  1  1
 49126  1  1
 51127  1  0
 55128  1  0
 55129  1  0
 57130  1  0
 60131  1  0
 61132  1  0
 62133  1  1
 66134  1  0
 67135  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-Octadecenoyl CoA	HMDB
11-Octadecenoyl coenzyme A	HMDB
cis-Vaccenoyl coenzyme A	HMDB
cis-Vaccenoyl-CoA	HMDB
cis-Vaccenoyl-coenzyme	HMDB
cis-Vaccenoyl-coenzyme A	HMDB
R-11-Octadecenoate	HMDB
R-11-Octadecenoate CoA	HMDB
R-11-Octadecenoate coenzyme A	HMDB
R-11-Octadecenoic acid	HMDB
R-11-Octadecenoyl CoA	HMDB
R-11-Octadecenoyl coenzyme A	HMDB
Vaccenoyl CoA	HMDB
Vaccenoyl coenzyme A	HMDB
Vaccenoyl-CoA	HMDB
Vaccenoyl-coenzyme	HMDB
Vaccenoyl-coenzyme A	HMDB
Vaccenyl coenzyme A	HMDB

Chemical Formula

C₃₉H₆₈N₇O₁₇P₃S

Average Molecular Weight

1031.98

Monoisotopic Molecular Weight

1031.360524011

IUPAC Name

{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(11E)-octadec-11-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(11E)-octadec-11-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

13673-88-6

SMILES

CCCCCC\C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9+/t28-,32?,33+,34+,38-/m1/s1

InChI Key

HEJOXXLSCAQQGQ-HHFSZNSTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.9 g/L	ALOGPS
logP	2.83	ALOGPS
logP	1.13	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	246.97 m³·mol⁻¹	ChemAxon
Polarizability	102.64 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	288.717	30932474
DeepCCS	[M-H]-	286.993	30932474
DeepCCS	[M-2H]-	321.675	30932474
DeepCCS	[M+Na]+	295.483	30932474
AllCCS	[M+H]+	297.3	32859911
AllCCS	[M+H-H2O]+	297.9	32859911
AllCCS	[M+NH4]+	296.7	32859911
AllCCS	[M+Na]+	296.6	32859911
AllCCS	[M-H]-	303.0	32859911
AllCCS	[M+Na-2H]-	309.1	32859911
AllCCS	[M+HCOO]-	315.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.27 minutes	32390414
Predicted by Siyang on May 30, 2022	15.3279 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.18 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	239.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3196.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	119.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	215.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	612.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	726.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	904.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1189.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	748.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1068.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	445.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	395.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	284.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	55.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	18.8 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 10V, Positive-QTOF	splash10-000i-3902020200-f86b94725c29a58610e0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 20V, Positive-QTOF	splash10-000i-1913140000-1d32cb163a97fc2fa14e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 40V, Positive-QTOF	splash10-000i-1900010000-11cca0d7c51cc0c9c425	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 10V, Negative-QTOF	splash10-01q9-9761431500-77d50d2b249f1a52db7f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 20V, Negative-QTOF	splash10-01q9-4920210000-ec067874cf289e9db03f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 40V, Negative-QTOF	splash10-057i-5900100000-2725f27342a0d1efd2b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 10V, Negative-QTOF	splash10-001i-9000000000-0afd0bffa1bd09c6b53c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 20V, Negative-QTOF	splash10-003r-9010201300-a1772727e86615fcc7e2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 40V, Negative-QTOF	splash10-056r-9103401306-842fc3a3620a91f3e734	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 10V, Positive-QTOF	splash10-001i-9000000000-2e5dca73630e0cdc5de0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 20V, Positive-QTOF	splash10-01p9-5700100329-343447eb97db43076319	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 40V, Positive-QTOF	splash10-004i-0200790000-281446c2821ac1413e3c	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
De Novo Triacylglycerol Biosynthesis TG(16:0/16:0/18:1(11Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(16:1(9Z)/14:0/18:1(11Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(16:1(9Z)/16:0/18:1(11Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(16:1(9Z)/18:0/18:1(11Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(18:0/14:0/18:1(11Z))		Not Available