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Showing metabocard for (5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA (HMDB0062362)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-21 06:04:23 UTC
Update Date2021-09-14 15:48:18 UTC
HMDB IDHMDB0062362
Secondary Accession Numbers
  • HMDB62362
Metabolite Identification
Common Name(5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA
Description(5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA, also known as 3-oxo-5(S),12(R)-dihydroxy-eicosa-8-trans-6,14-cis-trienoyl-CoA, belongs to the class of organic compounds known as long-chain 3-oxoacyl CoAs. These are organic compounds containing a coenzyme A derivative which has a 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms. (5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA is considered to be a practically insoluble (in water) and relatively neutral molecule.
Structure
Data?1563866301
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062362 ((5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA)


  Mrv1652306211819452D          

 72 74  0  0  1  0            999 V2000
   10.4365   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2942   -7.7442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0089   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7232   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7232   -8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4377   -8.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7220   -7.3316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4365   -8.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0104   -3.2907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3430   -2.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7555   -4.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.9305   -4.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2404   -4.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2647   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0075   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502   -7.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1212   -7.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786   -6.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358   -6.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786   -5.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1497   -5.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4455   -4.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4455   -6.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7950   -3.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4083   -3.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4083   -4.4127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9510   -2.3682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8372   -4.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5516   -3.1751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5799   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0086   -8.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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  8  1  2  0  0  0  0
  9 46  1  1  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
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 11 14  1  6  0  0  0
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 31 38  1  0  0  0  0
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  1 56  1  0  0  0  0
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 69 70  1  0  0  0  0
 58  2  1  0  0  0  0
 62 72  1  6  0  0  0
  2 71  1  1  0  0  0
M  END
Download

3D MOL for HMDB0062362 ((5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA)

HMDB0062362
     RDKit          3D
(5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA
138140  0  0  0  0  0  0  0  0999 V2000
  -16.9166    1.4658   -2.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7697    1.8402   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7849    1.2051   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8275   -0.2695   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5884   -0.9829    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1648   -0.6584    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0112   -0.1632    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9480    0.1446    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7282   -0.7351    1.4009 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2579   -0.4914    2.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6811   -0.5679    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1997    0.8713    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1927    1.0402   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9510    1.4308   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9763    1.5902   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7490    1.9547   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1890    2.2405    0.0679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9408    3.0596    0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8658    0.9611    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8964    0.1671    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767    0.6253   -1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208   -1.1814    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -1.8262   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528   -1.1749   -1.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820   -3.4962   -0.6216 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -4.2972    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349   -3.8746    1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2514   -4.1457   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7764    1.6369    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9376   -0.0956   -0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497   -1.0993    0.2324 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.9341   -1.7866    1.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9862   -2.2758   -1.5955 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.9679   -2.8555   -0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8384   -0.5603   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2756    0.8892   -2.0265 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7347    1.6290   -1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3836    3.0333    0.7423 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0471    4.2774    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8531    4.3308    2.4434 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    3.1056    2.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0008    2.6213    4.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6632    3.4009    5.3626 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2792    1.2995    4.4001 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6052    0.4994    3.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6639    0.9961    2.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4043    2.2823    1.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9620    1.8423   -0.6848 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0677    2.6634   -0.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7384    0.9505   -1.8794 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4281    1.3695   -3.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5736    0.2946   -3.5687 P   0  0  0  0  0  5  0  0  0  0  0  0
   15.4595    0.0200   -5.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5878   -1.1512   -2.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1048    1.0170   -3.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9423    0.3606   -2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7071    1.9922   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.8928    2.9704   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7891    1.6198   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6514    1.6540    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6456   -0.5930    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3984    0.8606   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6670    1.6274    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2672    1.4056   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544    2.0581   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827    2.7368   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6549    3.0085    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7449    0.3682    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4308    1.2891    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509   -1.7889    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249   -1.0573    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1268   -4.2586    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1100   -5.1918   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -4.1912    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -3.3165   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2560   -0.1131    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    1.1191   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    2.3553   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    1.9029    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797    1.7036    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016    1.4569   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    0.0880   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -0.1618   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8398   -1.8966   -3.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
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 67136  1  1
 71137  1  0
 72138  1  0
M  END
Download

3D SDF for HMDB0062362 ((5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA)


  Mrv1652306211819452D          

 72 74  0  0  1  0            999 V2000
   10.4365   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2942   -7.7442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0089   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7232   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7232   -8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4377   -8.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7220   -7.3316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4365   -8.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3430   -2.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7555   -4.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.2404   -4.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0075   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1497   -5.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2931   -4.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8641   -4.0316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.8325   -4.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4825   -2.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4825   -4.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4825   -3.6191    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4455   -4.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6205   -5.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2705   -5.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455   -5.5677    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455   -6.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7950   -3.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4083   -3.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1306   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1226   -3.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4083   -4.4127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9510   -2.3682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8372   -3.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1226   -4.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8372   -4.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5516   -3.1751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1509   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8654   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5799   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8654   -8.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4377   -9.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7232  -10.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0086   -9.8065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2940  -10.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5794   -9.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8653  -10.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8653  -11.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1509  -11.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4364  -11.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7219  -11.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0074  -11.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2944   -8.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0086   -8.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
  8  1  2  0  0  0  0
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 10  9  1  0  0  0  0
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 16  7  1  0  0  0  0
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  1 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 63 64  1  0  0  0  0
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 62 63  1  0  0  0  0
  6 60  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 58  2  1  0  0  0  0
 62 72  1  6  0  0  0
  2 71  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062362

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C[C@H](O)CC\C=C\C=C/[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C41H66N7O20P3S/c1-4-5-6-7-8-11-14-27(49)15-12-9-10-13-16-28(50)21-29(51)22-32(53)72-20-19-43-31(52)17-18-44-39(56)36(55)41(2,3)24-65-71(62,63)68-70(60,61)64-23-30-35(67-69(57,58)59)34(54)40(66-30)48-26-47-33-37(42)45-25-46-38(33)48/h8-11,13,16,25-28,30,34-36,40,49-50,54-55H,4-7,12,14-15,17-24H2,1-3H3,(H,43,52)(H,44,56)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/b10-9+,11-8-,16-13-/t27-,28+,30+,34+,35+,36-,40+/m0/s1

> <INCHI_KEY>
KRKBEAQJNHSWAF-FFZBUBPQSA-N

> <FORMULA>
C41H66N7O20P3S

> <MOLECULAR_WEIGHT>
1101.99

> <EXACT_MASS>
1101.329619721

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
108.69740067377536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[(5S,6Z,8E,12R,14Z)-5,12-dihydroxy-3-oxoicosa-6,8,14-trienoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
-1.8380864265423549

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207343454625

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813007714

> <JCHEM_PKA_STRONGEST_BASIC>
4.00605321785153

> <JCHEM_POLAR_SURFACE_AREA>
421.1599999999999

> <JCHEM_REFRACTIVITY>
262.1259

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-({2-[(2-{[(5S,6Z,8E,12R,14Z)-5,12-dihydroxy-3-oxoicosa-6,8,14-trienoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062362 ((5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA)

HMDB0062362
     RDKit          3D
(5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA
138140  0  0  0  0  0  0  0  0999 V2000
  -16.9166    1.4658   -2.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7697    1.8402   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7849    1.2051   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8275   -0.2695   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5884   -0.9829    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1648   -0.6584    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0112   -0.1632    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9480    0.1446    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7282   -0.7351    1.4009 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2579   -0.4914    2.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6811   -0.5679    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1997    0.8713    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1927    1.0402   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9510    1.4308   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9763    1.5902   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7490    1.9547   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1890    2.2405    0.0679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9408    3.0596    0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8658    0.9611    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8964    0.1671    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767    0.6253   -1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208   -1.1814    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -1.8262   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528   -1.1749   -1.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820   -3.4962   -0.6216 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -4.2972    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349   -3.8746    1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   -4.2135    1.3881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022   -3.6518    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -2.7477   -0.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   -4.1457   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926   -3.3118   -1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -1.9321   -0.8891 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -1.6530    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568   -2.6173    0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -0.2647    0.5351 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2894    0.5559   -0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970    0.2381   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    1.6369    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227    0.3903   -1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545   -0.6159    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376   -0.0956   -0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497   -1.0993    0.2324 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.9341   -1.7866    1.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6688   -0.2111    0.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4171   -2.2648   -0.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9862   -2.2758   -1.5955 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.9679   -2.8555   -0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0684   -3.0727   -3.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4501   -0.6675   -1.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8384   -0.5603   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2756    0.8892   -2.0265 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7347    1.6290   -1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6601    2.5629   -0.6067 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3836    3.0333    0.7423 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0471    4.2774    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8531    4.3308    2.4434 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    3.1056    2.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0008    2.6213    4.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6632    3.4009    5.3626 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2792    1.2995    4.4001 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6052    0.4994    3.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6639    0.9961    2.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4043    2.2823    1.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9620    1.8423   -0.6848 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0677    2.6634   -0.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7384    0.9505   -1.8794 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4281    1.3695   -3.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5736    0.2946   -3.5687 P   0  0  0  0  0  5  0  0  0  0  0  0
   15.4595    0.0200   -5.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5878   -1.1512   -2.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1048    1.0170   -3.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9423    0.3606   -2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7071    1.9922   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9523    1.7958   -3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7180    1.6922   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8928    2.9704   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7891    1.6198   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6514    1.6540    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6456   -0.5930    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1133   -0.7286   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7877   -2.1119    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7643   -0.9095   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9133   -0.8609    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8543    0.0228    3.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1906    0.0988    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6396    1.2226    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0818   -1.8095    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2923   -0.6373    2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8579   -1.2778    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1815   -0.7846   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7810    1.1711    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0549    1.5682    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3984    0.8606   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6670    1.6274    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2672    1.4056   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544    2.0581   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827    2.7368   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6549    3.0085    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7449    0.3682    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4308    1.2891    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509   -1.7889    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249   -1.0573    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1268   -4.2586    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -5.4150    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -4.2944    2.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.7466    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -4.9593    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -5.1918   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -4.1912    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -3.3165   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048   -3.7911   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -1.1551   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -0.1131    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    1.1191   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    2.3553   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    1.9029    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797    1.7036    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016    1.4569   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    0.0880   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -0.1618   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -0.7028    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787   -1.6523   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1954   -0.5617    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5882   -3.9317   -3.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2776   -0.9022   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2636   -1.1819   -2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8827    1.2986   -2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5928    3.4266   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9406    5.1286    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0726    3.2506    6.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8297   -0.5499    3.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7590    3.5963   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1428   -0.0446   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8398   -1.8966   -3.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8294    0.3245   -3.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 11 91  1  0
 12 92  1  0
 12 93  1  0
 13 94  1  0
 14 95  1  0
 15 96  1  0
 16 97  1  0
 17 98  1  6
 18 99  1  0
 19100  1  0
 19101  1  0
 22102  1  0
 22103  1  0
 26104  1  0
 26105  1  0
 27106  1  0
 27107  1  0
 28108  1  0
 31109  1  0
 31110  1  0
 32111  1  0
 32112  1  0
 33113  1  0
 36114  1  1
 37115  1  0
 39116  1  0
 39117  1  0
 39118  1  0
 40119  1  0
 40120  1  0
 40121  1  0
 41122  1  0
 41123  1  0
 45124  1  0
 49125  1  0
 51126  1  0
 51127  1  0
 52128  1  6
 54129  1  6
 56130  1  0
 60131  1  0
 60132  1  0
 62133  1  0
 65134  1  1
 66135  1  0
 67136  1  1
 71137  1  0
 72138  1  0
M  END
Download

PDB for HMDB0062362 ((5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA)

HEADER    PROTEIN                                 21-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-18         0                                  
HETATM    1  C   UNK     0      19.481 -14.456   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.816 -14.456   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.150 -13.686   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.483 -14.456   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.483 -15.996   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.817 -16.766   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      18.148 -13.686   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0      19.481 -15.996   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      28.019  -6.143   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      26.774  -5.237   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      27.544  -7.607   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.528  -6.143   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.004  -7.607   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      28.449  -8.853   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.427 -13.686   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.814 -14.456   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      14.094 -14.456   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      12.760 -13.686   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.426 -14.456   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.147 -11.376   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.760 -12.146   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      14.147  -9.836   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      11.479  -9.836   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.813  -9.066   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.480  -7.526   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.377  -5.422   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.147  -6.756   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.917  -5.422   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.813  -7.526   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.479  -6.756   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      16.814  -6.756   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      19.894  -6.756   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      22.974  -6.756   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      18.354  -5.215   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      18.354  -8.296   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      21.434  -5.215   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      21.434  -8.296   0.000  0.00  0.00           O+0
HETATM   38  P   UNK     0      18.354  -6.756   0.000  0.00  0.00           P+0
HETATM   39  P   UNK     0      21.434  -6.756   0.000  0.00  0.00           P+0
HETATM   40  C   UNK     0      24.063  -5.667   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      25.098  -8.853   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      23.558 -10.393   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      26.638 -10.393   0.000  0.00  0.00           O+0
HETATM   44  P   UNK     0      25.098 -10.393   0.000  0.00  0.00           P+0
HETATM   45  O   UNK     0      25.098 -11.933   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      29.484  -5.667   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      30.629  -6.697   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.110  -4.260   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.962  -5.927   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      30.629  -8.237   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      31.642  -4.421   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      33.296  -6.697   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.962  -9.007   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      33.296  -8.237   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      34.630  -5.927   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      20.815 -13.686   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      22.149 -14.456   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      23.482 -13.686   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      22.149 -15.996   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      28.817 -18.306   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      27.483 -19.076   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      26.149 -18.305   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      24.815 -19.076   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      23.482 -18.305   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      22.149 -19.076   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      22.149 -20.615   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      20.815 -21.385   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      19.481 -20.615   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      18.148 -21.385   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      16.814 -20.615   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      24.816 -15.996   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      26.149 -16.765   0.000  0.00  0.00           O+0
CONECT    1    7    8   56                                                  
CONECT    2    3   58   71                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   60                                                       
CONECT    7    1   16                                                       
CONECT    8    1                                                            
CONECT    9   46   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9   13   14                                                  
CONECT   12   10   40   13                                                  
CONECT   13   11   12   41                                                  
CONECT   14   11                                                            
CONECT   15   17   16                                                       
CONECT   16   15    7                                                       
CONECT   17   18   15                                                       
CONECT   18   21   17   19                                                  
CONECT   19   18                                                            
CONECT   20   22   21                                                       
CONECT   21   18   20                                                       
CONECT   22   20   24                                                       
CONECT   23   24                                                            
CONECT   24   22   23   29                                                  
CONECT   25   27   31                                                       
CONECT   26   27                                                            
CONECT   27   29   25   26   28                                             
CONECT   28   27                                                            
CONECT   29   24   27   30                                                  
CONECT   30   29                                                            
CONECT   31   25   38                                                       
CONECT   32   38   39                                                       
CONECT   33   39   40                                                       
CONECT   34   38                                                            
CONECT   35   38                                                            
CONECT   36   39                                                            
CONECT   37   39                                                            
CONECT   38   31   32   34   35                                             
CONECT   39   32   33   36   37                                             
CONECT   40   12   33                                                       
CONECT   41   13   44                                                       
CONECT   42   44                                                            
CONECT   43   44                                                            
CONECT   44   41   42   43   45                                             
CONECT   45   44                                                            
CONECT   46    9   47   48                                                  
CONECT   47   46   49   50                                                  
CONECT   48   46   51                                                       
CONECT   49   47   52   51                                                  
CONECT   50   47   53                                                       
CONECT   51   48   49                                                       
CONECT   52   49   54   55                                                  
CONECT   53   50   54                                                       
CONECT   54   52   53                                                       
CONECT   55   52                                                            
CONECT   56    1   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57    2                                                       
CONECT   59   57                                                            
CONECT   60   61    6                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   72                                                  
CONECT   63   64   62                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69                                                            
CONECT   71    2                                                            
CONECT   72   62                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END
Download

3D PDB for HMDB0062362 ((5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA)

COMPND    HMDB0062362
HETATM    1  C1  UNL     1     -16.917   1.466  -2.526  1.00  0.00           C  
HETATM    2  C2  UNL     1     -16.770   1.840  -1.068  1.00  0.00           C  
HETATM    3  C3  UNL     1     -17.785   1.205  -0.185  1.00  0.00           C  
HETATM    4  C4  UNL     1     -17.828  -0.270  -0.164  1.00  0.00           C  
HETATM    5  C5  UNL     1     -16.588  -0.983   0.293  1.00  0.00           C  
HETATM    6  C6  UNL     1     -16.165  -0.658   1.672  1.00  0.00           C  
HETATM    7  C7  UNL     1     -15.011  -0.163   2.031  1.00  0.00           C  
HETATM    8  C8  UNL     1     -13.948   0.145   1.069  1.00  0.00           C  
HETATM    9  C9  UNL     1     -12.728  -0.735   1.401  1.00  0.00           C  
HETATM   10  O1  UNL     1     -12.258  -0.491   2.683  1.00  0.00           O  
HETATM   11  C10 UNL     1     -11.681  -0.568   0.354  1.00  0.00           C  
HETATM   12  C11 UNL     1     -11.200   0.871   0.296  1.00  0.00           C  
HETATM   13  C12 UNL     1     -10.193   1.040  -0.752  1.00  0.00           C  
HETATM   14  C13 UNL     1      -8.951   1.431  -0.445  1.00  0.00           C  
HETATM   15  C14 UNL     1      -7.976   1.590  -1.511  1.00  0.00           C  
HETATM   16  C15 UNL     1      -6.749   1.955  -1.263  1.00  0.00           C  
HETATM   17  C16 UNL     1      -6.189   2.240   0.068  1.00  0.00           C  
HETATM   18  O2  UNL     1      -6.941   3.060   0.870  1.00  0.00           O  
HETATM   19  C17 UNL     1      -5.866   0.961   0.825  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.896   0.167   0.036  1.00  0.00           C  
HETATM   21  O3  UNL     1      -4.477   0.625  -1.006  1.00  0.00           O  
HETATM   22  C19 UNL     1      -4.421  -1.181   0.471  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.671  -1.826  -0.660  1.00  0.00           C  
HETATM   24  O4  UNL     1      -3.453  -1.175  -1.664  1.00  0.00           O  
HETATM   25  S1  UNL     1      -3.082  -3.496  -0.622  1.00  0.00           S  
HETATM   26  C21 UNL     1      -3.113  -4.297   0.946  1.00  0.00           C  
HETATM   27  C22 UNL     1      -2.035  -3.875   1.884  1.00  0.00           C  
HETATM   28  N1  UNL     1      -0.731  -4.213   1.388  1.00  0.00           N  
HETATM   29  C23 UNL     1      -0.102  -3.652   0.265  1.00  0.00           C  
HETATM   30  O5  UNL     1      -0.587  -2.748  -0.420  1.00  0.00           O  
HETATM   31  C24 UNL     1       1.251  -4.146  -0.191  1.00  0.00           C  
HETATM   32  C25 UNL     1       1.793  -3.312  -1.315  1.00  0.00           C  
HETATM   33  N2  UNL     1       2.052  -1.932  -0.889  1.00  0.00           N  
HETATM   34  C26 UNL     1       3.017  -1.653   0.106  1.00  0.00           C  
HETATM   35  O6  UNL     1       3.657  -2.617   0.615  1.00  0.00           O  
HETATM   36  C27 UNL     1       3.271  -0.265   0.535  1.00  0.00           C  
HETATM   37  O7  UNL     1       2.289   0.556  -0.074  1.00  0.00           O  
HETATM   38  C28 UNL     1       4.597   0.238  -0.010  1.00  0.00           C  
HETATM   39  C29 UNL     1       4.776   1.637   0.535  1.00  0.00           C  
HETATM   40  C30 UNL     1       4.523   0.390  -1.525  1.00  0.00           C  
HETATM   41  C31 UNL     1       5.754  -0.616   0.366  1.00  0.00           C  
HETATM   42  O8  UNL     1       6.938  -0.096  -0.173  1.00  0.00           O  
HETATM   43  P1  UNL     1       8.250  -1.099   0.232  1.00  0.00           P  
HETATM   44  O9  UNL     1       7.934  -1.787   1.555  1.00  0.00           O  
HETATM   45  O10 UNL     1       9.669  -0.211   0.365  1.00  0.00           O  
HETATM   46  O11 UNL     1       8.417  -2.265  -0.969  1.00  0.00           O  
HETATM   47  P2  UNL     1       9.986  -2.276  -1.595  1.00  0.00           P  
HETATM   48  O12 UNL     1      10.968  -2.856  -0.581  1.00  0.00           O  
HETATM   49  O13 UNL     1      10.068  -3.073  -3.075  1.00  0.00           O  
HETATM   50  O14 UNL     1      10.450  -0.667  -1.845  1.00  0.00           O  
HETATM   51  C32 UNL     1      11.838  -0.560  -1.830  1.00  0.00           C  
HETATM   52  C33 UNL     1      12.276   0.889  -2.027  1.00  0.00           C  
HETATM   53  O15 UNL     1      11.735   1.629  -1.009  1.00  0.00           O  
HETATM   54  C34 UNL     1      12.660   2.563  -0.607  1.00  0.00           C  
HETATM   55  N3  UNL     1      12.384   3.033   0.742  1.00  0.00           N  
HETATM   56  C35 UNL     1      12.047   4.277   1.114  1.00  0.00           C  
HETATM   57  N4  UNL     1      11.853   4.331   2.443  1.00  0.00           N  
HETATM   58  C36 UNL     1      12.067   3.106   2.941  1.00  0.00           C  
HETATM   59  C37 UNL     1      12.001   2.621   4.229  1.00  0.00           C  
HETATM   60  N5  UNL     1      11.663   3.401   5.363  1.00  0.00           N  
HETATM   61  N6  UNL     1      12.279   1.300   4.400  1.00  0.00           N  
HETATM   62  C38 UNL     1      12.605   0.499   3.365  1.00  0.00           C  
HETATM   63  N7  UNL     1      12.664   0.996   2.117  1.00  0.00           N  
HETATM   64  C39 UNL     1      12.404   2.282   1.861  1.00  0.00           C  
HETATM   65  C40 UNL     1      13.962   1.842  -0.685  1.00  0.00           C  
HETATM   66  O16 UNL     1      15.068   2.663  -0.848  1.00  0.00           O  
HETATM   67  C41 UNL     1      13.738   0.951  -1.879  1.00  0.00           C  
HETATM   68  O17 UNL     1      14.428   1.370  -3.000  1.00  0.00           O  
HETATM   69  P3  UNL     1      15.574   0.295  -3.569  1.00  0.00           P  
HETATM   70  O18 UNL     1      15.459   0.020  -5.050  1.00  0.00           O  
HETATM   71  O19 UNL     1      15.588  -1.151  -2.692  1.00  0.00           O  
HETATM   72  O20 UNL     1      17.105   1.017  -3.343  1.00  0.00           O  
HETATM   73  H1  UNL     1     -16.942   0.361  -2.676  1.00  0.00           H  
HETATM   74  H2  UNL     1     -17.707   1.992  -3.055  1.00  0.00           H  
HETATM   75  H3  UNL     1     -15.952   1.796  -3.014  1.00  0.00           H  
HETATM   76  H4  UNL     1     -15.718   1.692  -0.782  1.00  0.00           H  
HETATM   77  H5  UNL     1     -16.893   2.970  -1.059  1.00  0.00           H  
HETATM   78  H6  UNL     1     -18.789   1.620  -0.506  1.00  0.00           H  
HETATM   79  H7  UNL     1     -17.651   1.654   0.840  1.00  0.00           H  
HETATM   80  H8  UNL     1     -18.646  -0.593   0.549  1.00  0.00           H  
HETATM   81  H9  UNL     1     -18.113  -0.729  -1.134  1.00  0.00           H  
HETATM   82  H10 UNL     1     -16.788  -2.112   0.321  1.00  0.00           H  
HETATM   83  H11 UNL     1     -15.764  -0.910  -0.443  1.00  0.00           H  
HETATM   84  H12 UNL     1     -16.913  -0.861   2.479  1.00  0.00           H  
HETATM   85  H13 UNL     1     -14.854   0.023   3.110  1.00  0.00           H  
HETATM   86  H14 UNL     1     -14.191   0.099   0.015  1.00  0.00           H  
HETATM   87  H15 UNL     1     -13.640   1.223   1.265  1.00  0.00           H  
HETATM   88  H16 UNL     1     -13.082  -1.810   1.362  1.00  0.00           H  
HETATM   89  H17 UNL     1     -11.292  -0.637   2.775  1.00  0.00           H  
HETATM   90  H18 UNL     1     -10.858  -1.278   0.424  1.00  0.00           H  
HETATM   91  H19 UNL     1     -12.181  -0.785  -0.636  1.00  0.00           H  
HETATM   92  H20 UNL     1     -10.781   1.171   1.273  1.00  0.00           H  
HETATM   93  H21 UNL     1     -12.055   1.568   0.102  1.00  0.00           H  
HETATM   94  H22 UNL     1     -10.398   0.861  -1.807  1.00  0.00           H  
HETATM   95  H23 UNL     1      -8.667   1.627   0.565  1.00  0.00           H  
HETATM   96  H24 UNL     1      -8.267   1.406  -2.521  1.00  0.00           H  
HETATM   97  H25 UNL     1      -6.054   2.058  -2.135  1.00  0.00           H  
HETATM   98  H26 UNL     1      -5.183   2.737  -0.071  1.00  0.00           H  
HETATM   99  H27 UNL     1      -6.655   3.009   1.797  1.00  0.00           H  
HETATM  100  H28 UNL     1      -6.745   0.368   1.064  1.00  0.00           H  
HETATM  101  H29 UNL     1      -5.431   1.289   1.807  1.00  0.00           H  
HETATM  102  H30 UNL     1      -5.351  -1.789   0.658  1.00  0.00           H  
HETATM  103  H31 UNL     1      -3.825  -1.057   1.380  1.00  0.00           H  
HETATM  104  H32 UNL     1      -4.127  -4.259   1.449  1.00  0.00           H  
HETATM  105  H33 UNL     1      -2.948  -5.415   0.783  1.00  0.00           H  
HETATM  106  H34 UNL     1      -2.161  -4.294   2.908  1.00  0.00           H  
HETATM  107  H35 UNL     1      -2.062  -2.747   1.920  1.00  0.00           H  
HETATM  108  H36 UNL     1      -0.149  -4.959   1.896  1.00  0.00           H  
HETATM  109  H37 UNL     1       1.110  -5.192  -0.554  1.00  0.00           H  
HETATM  110  H38 UNL     1       1.971  -4.191   0.643  1.00  0.00           H  
HETATM  111  H39 UNL     1       1.057  -3.316  -2.140  1.00  0.00           H  
HETATM  112  H40 UNL     1       2.705  -3.791  -1.706  1.00  0.00           H  
HETATM  113  H41 UNL     1       1.523  -1.155  -1.320  1.00  0.00           H  
HETATM  114  H42 UNL     1       3.256  -0.113   1.604  1.00  0.00           H  
HETATM  115  H43 UNL     1       2.675   1.119  -0.769  1.00  0.00           H  
HETATM  116  H44 UNL     1       4.260   2.355  -0.137  1.00  0.00           H  
HETATM  117  H45 UNL     1       5.853   1.903   0.632  1.00  0.00           H  
HETATM  118  H46 UNL     1       4.280   1.704   1.548  1.00  0.00           H  
HETATM  119  H47 UNL     1       4.402   1.457  -1.777  1.00  0.00           H  
HETATM  120  H48 UNL     1       5.520   0.088  -1.932  1.00  0.00           H  
HETATM  121  H49 UNL     1       3.690  -0.162  -1.976  1.00  0.00           H  
HETATM  122  H50 UNL     1       5.808  -0.703   1.469  1.00  0.00           H  
HETATM  123  H51 UNL     1       5.679  -1.652  -0.034  1.00  0.00           H  
HETATM  124  H52 UNL     1      10.195  -0.562   1.139  1.00  0.00           H  
HETATM  125  H53 UNL     1      10.588  -3.932  -3.024  1.00  0.00           H  
HETATM  126  H54 UNL     1      12.278  -0.902  -0.873  1.00  0.00           H  
HETATM  127  H55 UNL     1      12.264  -1.182  -2.640  1.00  0.00           H  
HETATM  128  H56 UNL     1      11.883   1.299  -2.981  1.00  0.00           H  
HETATM  129  H57 UNL     1      12.593   3.427  -1.300  1.00  0.00           H  
HETATM  130  H58 UNL     1      11.941   5.129   0.463  1.00  0.00           H  
HETATM  131  H59 UNL     1      10.969   4.179   5.287  1.00  0.00           H  
HETATM  132  H60 UNL     1      12.073   3.251   6.310  1.00  0.00           H  
HETATM  133  H61 UNL     1      12.830  -0.550   3.490  1.00  0.00           H  
HETATM  134  H62 UNL     1      14.116   1.277   0.256  1.00  0.00           H  
HETATM  135  H63 UNL     1      14.759   3.596  -0.669  1.00  0.00           H  
HETATM  136  H64 UNL     1      14.143  -0.045  -1.616  1.00  0.00           H  
HETATM  137  H65 UNL     1      15.840  -1.897  -3.305  1.00  0.00           H  
HETATM  138  H66 UNL     1      17.829   0.324  -3.359  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3   76   77
CONECT    3    4   78   79
CONECT    4    5   80   81
CONECT    5    6   82   83
CONECT    6    7    7   84
CONECT    7    8   85
CONECT    8    9   86   87
CONECT    9   10   11   88
CONECT   10   89
CONECT   11   12   90   91
CONECT   12   13   92   93
CONECT   13   14   14   94
CONECT   14   15   95
CONECT   15   16   16   96
CONECT   16   17   97
CONECT   17   18   19   98
CONECT   18   99
CONECT   19   20  100  101
CONECT   20   21   21   22
CONECT   22   23  102  103
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27  104  105
CONECT   27   28  106  107
CONECT   28   29  108
CONECT   29   30   30   31
CONECT   31   32  109  110
CONECT   32   33  111  112
CONECT   33   34  113
CONECT   34   35   35   36
CONECT   36   37   38  114
CONECT   37  115
CONECT   38   39   40   41
CONECT   39  116  117  118
CONECT   40  119  120  121
CONECT   41   42  122  123
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  124
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  125
CONECT   50   51
CONECT   51   52  126  127
CONECT   52   53   67  128
CONECT   53   54
CONECT   54   55   65  129
CONECT   55   56   64
CONECT   56   57   57  130
CONECT   57   58
CONECT   58   59   59   64
CONECT   59   60   61
CONECT   60  131  132
CONECT   61   62   62
CONECT   62   63  133
CONECT   63   64   64
CONECT   65   66   67  134
CONECT   66  135
CONECT   67   68  136
CONECT   68   69
CONECT   69   70   70   71   72
CONECT   71  137
CONECT   72  138
END
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SMILES for HMDB0062362 ((5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA)

CCCCC\C=C/C[C@H](O)CC\C=C\C=C/[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0062362 ((5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA)

InChI=1S/C41H66N7O20P3S/c1-4-5-6-7-8-11-14-27(49)15-12-9-10-13-16-28(50)21-29(51)22-32(53)72-20-19-43-31(52)17-18-44-39(56)36(55)41(2,3)24-65-71(62,63)68-70(60,61)64-23-30-35(67-69(57,58)59)34(54)40(66-30)48-26-47-33-37(42)45-25-46-38(33)48/h8-11,13,16,25-28,30,34-36,40,49-50,54-55H,4-7,12,14-15,17-24H2,1-3H3,(H,43,52)(H,44,56)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/b10-9+,11-8-,16-13-/t27-,28+,30+,34+,35+,36-,40+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-coenzyme AHMDB
(5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoeicosatrienoyl-CoAHMDB
(5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoeicosatrienoyl-coenzyme AHMDB
(5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoeicosa-6,8,14-trienoyl-CoAHMDB
(5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoeicosa-6,8,14-trienoyl-coenzyme AHMDB
(5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosa-6,8,14-trienoyl-CoAHMDB
(5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosa-6,8,14-trienoyl-coenzyme AHMDB
5S,12R-Dihydroxy-3-oxoeicosa-6Z,8E,14Z-trienoyl-CoAHMDB
5S,12R-Dihydroxy-3-oxoeicosa-6Z,8E,14Z-trienoyl-coenzyme AHMDB
5S,12R-Dihydroxy-3-oxoicosa-6Z,8E,14Z-trienoyl-CoAHMDB
5S,12R-Dihydroxy-3-oxoicosa-6Z,8E,14Z-trienoyl-coenzyme AHMDB
3-oxo-5(S),12(R)-Dihydroxy-eicosa-8-trans-6,14-cis-trienoyl-CoAHMDB
3-oxo-5(S),12(R)-Dihydroxy-eicosa-8-trans-6,14-cis-trienoyl-coenzyme AHMDB
3-oxo-5(S),12(R)-Dihydroxy-icosa-8-trans-6,14-cis-trienoyl-CoAHMDB
3-oxo-5(S),12(R)-Dihydroxy-icosa-8-trans-6,14-cis-trienoyl-coenzyme AHMDB
Chemical FormulaC41H66N7O20P3S
Average Molecular Weight1101.99
Monoisotopic Molecular Weight1101.329619721
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[(5S,6Z,8E,12R,14Z)-5,12-dihydroxy-3-oxoicosa-6,8,14-trienoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-({2-[(2-{[(5S,6Z,8E,12R,14Z)-5,12-dihydroxy-3-oxoicosa-6,8,14-trienoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C[C@H](O)CC\C=C\C=C/[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C41H66N7O20P3S/c1-4-5-6-7-8-11-14-27(49)15-12-9-10-13-16-28(50)21-29(51)22-32(53)72-20-19-43-31(52)17-18-44-39(56)36(55)41(2,3)24-65-71(62,63)68-70(60,61)64-23-30-35(67-69(57,58)59)34(54)40(66-30)48-26-47-33-37(42)45-25-46-38(33)48/h8-11,13,16,25-28,30,34-36,40,49-50,54-55H,4-7,12,14-15,17-24H2,1-3H3,(H,43,52)(H,44,56)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/b10-9+,11-8-,16-13-/t27-,28+,30+,34+,35+,36-,40+/m0/s1
InChI KeyKRKBEAQJNHSWAF-FFZBUBPQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated 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 3-oxoacyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose-5-phosphate
  • Pentose phosphate
  • N-glycosyl compound
  • Glycosyl compound
  • Pentose monosaccharide
  • Organic pyrophosphate
  • Monosaccharide phosphate
  • 6-aminopurine
  • Purine
  • Imidazopyrimidine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Imidolactam
  • Alkyl phosphate
  • 1,3-dicarbonyl compound
  • Pyrimidine
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • N-substituted imidazole
  • Monosaccharide
  • Beta-hydroxy ketone
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Ketone
  • Amino acid or derivatives
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility15 g/lALOGPS
LogP-0.04ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.64ALOGPS
logP-1.8ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area421.16 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity262.13 m³·mol⁻¹ChemAxon
Polarizability108.7 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+266.93230932474
DeepCCS[M-H]-264.29530932474
DeepCCS[M-2H]-300.22630932474
DeepCCS[M+Na]+274.84730932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.5.36 minutes32390414
Predicted by Siyang on May 30, 202214.0992 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.76 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2597.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid150.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid167.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid177.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid152.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid514.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid549.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1070.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1035.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid615.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid964.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid383.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid324.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate472.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA226.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water50.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA 10V, Positive-QTOFsplash10-000i-6901220100-3511391899f454bd8cc22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA 20V, Positive-QTOFsplash10-000i-0902240000-fba6ce8960e3b1fea6a72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA 40V, Positive-QTOFsplash10-000i-1900010000-155c2f9f1719e34593922019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA 10V, Negative-QTOFsplash10-001i-7913240410-f8c1233b3245a54aaa612019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA 20V, Negative-QTOFsplash10-001i-5911310100-84969a742cadcb0849522019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA 40V, Negative-QTOFsplash10-0a7i-5900100000-630b1f666bda4dd5c8df2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA 10V, Negative-QTOFsplash10-0f89-9610000000-1fde0aa4a8ac598443062021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA 20V, Negative-QTOFsplash10-0npi-9310100241-dbbf39f554049e888c822021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA 40V, Negative-QTOFsplash10-1173-9003401301-4a45a76e91669b5637e42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA 10V, Positive-QTOFsplash10-00lr-9200000001-55fbcb7d93109e4b2e042021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA 20V, Positive-QTOFsplash10-00ku-9300000024-1f40c74e4ede55d59b2a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5S,6Z,8E,12R,14Z)-5,12-Dihydroxy-3-oxoicosatrienoyl-CoA 40V, Positive-QTOFsplash10-0002-0010190000-94335ed95928b136550e2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID74857878
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound134819280
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