Hmdb loader

Showing metabocard for cis-Vaccenoyl CoA (HMDB0006521)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-23 14:04:43 UTC
Update Date2022-03-07 02:49:32 UTC
HMDB IDHMDB0006521
Secondary Accession Numbers
  • HMDB06521
Metabolite Identification
Common Namecis-Vaccenoyl CoA
DescriptionVaccenoyl 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
Data?1582752389
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006521 (cis-Vaccenoyl CoA)

  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
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   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
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   33.0418   -7.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0006521 (cis-Vaccenoyl CoA)

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
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   -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
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   -3.4414   -3.2736   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5736   -0.7086    1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
Download

3D SDF for HMDB0006521 (cis-Vaccenoyl CoA)

  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
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   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
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   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
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   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
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    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
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   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
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  6  2  1  0  0  0  0
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 68 67  1  0  0  0  0
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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

$$$$
Download

3D-SDF for HMDB0006521 (cis-Vaccenoyl CoA)

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
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M  END
Download

PDB for HMDB0006521 (cis-Vaccenoyl CoA)

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
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3D PDB for HMDB0006521 (cis-Vaccenoyl CoA)

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
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SMILES for HMDB0006521 (cis-Vaccenoyl CoA)

[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
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INCHI for HMDB0006521 (cis-Vaccenoyl CoA)

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
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC39H68N7O17P3S
Average Molecular Weight1031.98
Monoisotopic Molecular Weight1031.360524011
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 Number13673-88-6
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 KeyHEJOXXLSCAQQGQ-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 10V, Positive-QTOFsplash10-000i-3902020200-f86b94725c29a58610e02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 20V, Positive-QTOFsplash10-000i-1913140000-1d32cb163a97fc2fa14e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 40V, Positive-QTOFsplash10-000i-1900010000-11cca0d7c51cc0c9c4252017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 10V, Negative-QTOFsplash10-01q9-9761431500-77d50d2b249f1a52db7f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 20V, Negative-QTOFsplash10-01q9-4920210000-ec067874cf289e9db03f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 40V, Negative-QTOFsplash10-057i-5900100000-2725f27342a0d1efd2b42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 10V, Negative-QTOFsplash10-001i-9000000000-0afd0bffa1bd09c6b53c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 20V, Negative-QTOFsplash10-003r-9010201300-a1772727e86615fcc7e22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 40V, Negative-QTOFsplash10-056r-9103401306-842fc3a3620a91f3e7342021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 10V, Positive-QTOFsplash10-001i-9000000000-2e5dca73630e0cdc5de02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 20V, Positive-QTOFsplash10-01p9-5700100329-343447eb97db430763192021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Vaccenoyl CoA 40V, Positive-QTOFsplash10-004i-0200790000-281446c2821ac1413e3c2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
  • Mitochondria
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023956
KNApSAcK IDNot Available
Chemspider ID59651610
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG ID2218408
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477847
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available