Hmdb loader

Showing metabocard for 6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA (HMDB0062240)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:37:40 UTC
Update Date2022-03-07 03:17:51 UTC
HMDB IDHMDB0062240
Secondary Accession Numbers
  • HMDB62240
Metabolite Identification
Common Name6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA
Description6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA is classified as a member of the Very long-chain fatty acyl CoAs. Very long-chain fatty acyl CoAs are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. 6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA is considered to be practically insoluble (in water) and acidic. 6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA is a fatty ester lipid molecule
Structure
Data?1563866285
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062240 (6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA)


  Mrv1652303161704372D          

 88 90  0  0  1  0            999 V2000
    2.2718   16.8993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   16.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   15.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   15.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   14.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   14.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   13.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   16.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   17.7243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152   16.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297   16.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441   16.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297   17.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441   18.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152   18.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152   18.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   19.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297   19.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297   20.1993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441   18.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5586   19.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5586   20.1993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731   18.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875   19.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731   18.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875   17.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020   18.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875   16.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020   16.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731   16.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731   15.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875   15.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020   15.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4165   15.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4165   14.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1310   15.6618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8454   15.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5599   15.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2744   15.2493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9888   15.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9888   16.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7033   15.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4178   15.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1323   15.2493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8467   15.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8467   16.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5612   15.2493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8467   14.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5612   14.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2757   15.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8632   16.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6882   14.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9901   16.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7046   15.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4191   16.0743    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.0066   16.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8316   15.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1336   16.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8480   16.0743    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.2605   16.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4355   15.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5625   15.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2770   16.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9914   15.6618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0346   16.4857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0777   14.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8846   14.6698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7085   14.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2202   13.9161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0272   13.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1134   12.9241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3597   12.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1048   11.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6568   11.1908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2978   11.6324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7458   12.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0007   13.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8077   13.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2971   15.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5928   16.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1176   15.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7451   15.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5736   15.1904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9166   16.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7013   17.0593    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.4859   17.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4463   17.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9562   16.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
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 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
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M  END
Download

3D MOL for HMDB0062240 (6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA)

HMDB0062240
     RDKit          3D
6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA
145147  0  0  0  0  0  0  0  0999 V2000
   17.0616    3.0480    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3321    2.2875    2.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2765    0.8279    1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6747    0.3166    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2168    0.5756    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4507   -0.0787    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5353   -0.9822    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1545   -1.4680    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4310   -2.9171   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5148   -3.7733   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967   -3.5425   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7439   -4.1107   -2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2735   -3.5351   -3.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9250   -2.1440   -3.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1521   -1.1347   -2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2687   -0.3933   -1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8144   -0.4967   -1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    0.8233   -2.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    1.5345   -1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7797    1.0942   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480    2.0302    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3046    1.5632    1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986    1.5690    1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    1.0869    2.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.5814    3.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    1.1754    3.1840 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539    2.0328    1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    1.3062    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    2.1447   -0.2641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722    1.7280   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    2.7557   -1.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    0.3231   -1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011   -0.1026   -1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355    0.0188   -0.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337    0.1295    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    0.2327    1.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086    0.1595   -0.7774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4560    1.3332   -0.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -1.0852   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436   -2.2430   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765   -0.8993   -1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0587   -1.4329    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8605   -0.4492    1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3597   -0.9242    2.7343 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.2206    0.2101    3.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3188   -2.1566    3.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9453   -1.4915    2.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7339   -0.9787    1.3785 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.3406   -1.9545    0.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1886    0.5892    1.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4108   -0.9713    1.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0646   -0.1376    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5334   -0.1309    0.9397 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.1963    0.7405    0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5020    0.6074    0.5687 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.4595    1.3058   -0.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9668    1.0023   -1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8444    1.9733   -1.8065 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9088    2.9128   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6218    4.0820   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5174    4.5400   -1.6893 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4532    4.8062    0.4239 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5958    4.3768    1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0062240 (6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA)


  Mrv1652303161704372D          

 88 90  0  0  1  0            999 V2000
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   21.5625   15.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2770   16.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0346   16.4857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0777   14.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7085   14.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2202   13.9161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0272   13.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1134   12.9241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3597   12.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1048   11.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6568   11.1908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2978   11.6324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0007   13.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8077   13.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2971   15.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5928   16.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1176   15.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7451   15.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5736   15.1904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9166   16.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7013   17.0593    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.4859   17.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4463   17.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9562   16.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  1  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 59 62  1  0  0  0  0
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 72 78  1  0  0  0  0
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 64 82  1  0  0  0  0
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 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 85 87  1  0  0  0  0
 85 88  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062240

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38?,39?,40+,44-/m1/s1

> <INCHI_KEY>
XZYNVQDKYRHKFG-MNPBKAPBSA-N

> <FORMULA>
C45H72N7O17P3S

> <MOLECULAR_WEIGHT>
1108.08

> <EXACT_MASS>
1107.391826054

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
109.88648683634018

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
2.6074087405167905

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8864567874571305

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191581754166588

> <JCHEM_PKA_STRONGEST_BASIC>
6.437325124268604

> <JCHEM_POLAR_SURFACE_AREA>
370.60999999999996

> <JCHEM_REFRACTIVITY>
280.08230000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062240 (6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA)

HMDB0062240
     RDKit          3D
6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA
145147  0  0  0  0  0  0  0  0999 V2000
   17.0616    3.0480    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3321    2.2875    2.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2765    0.8279    1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6747    0.3166    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2168    0.5756    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4507   -0.0787    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5353   -0.9822    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1545   -1.4680    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4310   -2.9171   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5148   -3.7733   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967   -3.5425   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7439   -4.1107   -2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2735   -3.5351   -3.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9250   -2.1440   -3.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1521   -1.1347   -2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2687   -0.3933   -1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8144   -0.4967   -1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    0.8233   -2.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    1.5345   -1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7797    1.0942   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480    2.0302    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3046    1.5632    1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986    1.5690    1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    1.0869    2.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.5814    3.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    1.1754    3.1840 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539    2.0328    1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    1.3062    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    2.1447   -0.2641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722    1.7280   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    2.7557   -1.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    0.3231   -1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011   -0.1026   -1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355    0.0188   -0.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337    0.1295    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    0.2327    1.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086    0.1595   -0.7774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4560    1.3332   -0.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -1.0852   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436   -2.2430   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765   -0.8993   -1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0587   -1.4329    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8605   -0.4492    1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3597   -0.9242    2.7343 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.2206    0.2101    3.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3188   -2.1566    3.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9453   -1.4915    2.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7339   -0.9787    1.3785 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.3406   -1.9545    0.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1886    0.5892    1.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4108   -0.9713    1.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0646   -0.1376    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5334   -0.1309    0.9397 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.1963    0.7405    0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5020    0.6074    0.5687 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.4595    1.3058   -0.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9668    1.0023   -1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8444    1.9733   -1.8065 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9088    2.9128   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6218    4.0820   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5174    4.5400   -1.6893 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4532    4.8062    0.4239 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5958    4.3768    1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9013    3.2338    1.2355 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0250    2.4659    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7101   -0.8898    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3269   -1.2031    1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2546   -1.4041    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9253   -2.0499   -0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5790   -3.6733   -0.1915 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.5090   -3.7603    0.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9558   -4.5146    0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0080   -4.4290   -1.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8522    3.6056    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1733    2.5038    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1453    3.9129    2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8451    2.4464    3.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0464    2.7996    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7829    0.3016    2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3336    0.4109    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7863   -0.8101    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2631    0.5987   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0123    0.1558   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9698    1.6575    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6802    0.2223    2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0216   -1.4065    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0341   -1.3000    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5358   -0.8926   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4787   -3.2178    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8546   -4.8418   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5232   -4.2145    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7401   -2.5647   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9342   -5.2468   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0894   -4.2358   -3.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4927   -1.7848   -4.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678   -2.0867   -3.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2213   -0.9051   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6254    0.3405   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6106   -1.2109   -2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728   -0.8823   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8393    1.2143   -3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1682    2.5413   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628    1.2454   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520    0.0652   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    3.0608    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292    1.9588    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6007    0.5228    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    2.1864    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    0.8033    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310    2.5407    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802    3.0497    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    2.1806    2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244    1.1363    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633    0.3177    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066    2.8784   -2.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091    0.2495   -2.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -0.3198   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    0.5254   -2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906   -1.1413   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    1.1568    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    0.2115   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9902    1.5569   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768   -2.0632   -2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453   -2.3083   -0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2399   -3.1827   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2130   -0.4636   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1884   -1.8258   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360   -0.1020   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6184   -2.4001    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943   -1.5859    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3765   -2.1678    4.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9029    1.0580    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6580    0.9053    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8643   -0.4921   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8446    0.2170    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4341    0.9999    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7214    0.1418   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1720    3.8904   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4904    5.5398   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4692    4.9628    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2243   -1.2738   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0123   -0.5734    2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1503   -2.0671    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6741   -5.1803    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8909   -5.3901   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 48 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 60 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 55 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 70 72  1  0
 70 73  1  0
 68 53  1  0
 65 56  1  0
 65 59  1  0
  1 74  1  0
  1 75  1  0
  1 76  1  0
  2 77  1  0
  2 78  1  0
  3 79  1  0
  3 80  1  0
  4 81  1  0
  4 82  1  0
  5 83  1  0
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  6 85  1  0
  7 86  1  0
  8 87  1  0
  8 88  1  0
  9 89  1  0
 10 90  1  0
 11 91  1  0
 11 92  1  0
 12 93  1  0
 13 94  1  0
 14 95  1  0
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 17100  1  0
 18101  1  0
 19102  1  0
 20103  1  0
 20104  1  0
 21105  1  0
 21106  1  0
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 22108  1  0
 23109  1  0
 23110  1  0
 27111  1  0
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 28113  1  0
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 31115  1  0
 32116  1  0
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 33119  1  0
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 40123  1  0
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 41126  1  0
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 46131  1  0
 50132  1  0
 52133  1  0
 52134  1  0
 53135  1  1
 55136  1  1
 57137  1  0
 61138  1  0
 61139  1  0
 63140  1  0
 66141  1  0
 67142  1  0
 68143  1  0
 72144  1  0
 73145  1  0
M  END
Download

PDB for HMDB0062240 (6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA)

HEADER    PROTEIN                                 16-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-17         0                                  
HETATM    1  H   UNK     0       4.241  31.545   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.574  30.775   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.574  29.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.241  28.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.241  26.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.907  26.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.907  24.615   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.908  31.545   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       6.908  33.085   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       8.242  30.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.575  31.545   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      10.909  30.775   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       9.575  33.085   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      10.909  33.855   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       8.242  33.855   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.242  35.395   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       6.908  36.165   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       9.575  36.165   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       9.575  37.705   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0      10.909  35.395   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.243  36.165   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      12.243  37.705   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      13.576  35.395   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      14.910  36.165   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0      13.576  33.855   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.910  33.085   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      16.244  33.855   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      14.910  31.545   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      16.244  30.775   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      13.576  30.775   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.576  29.235   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.910  28.465   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.244  29.235   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.577  28.465   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.577  26.925   0.000  0.00  0.00           O+0
HETATM   36  S   UNK     0      18.911  29.235   0.000  0.00  0.00           S+0
HETATM   37  C   UNK     0      20.245  28.465   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.578  29.235   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      22.912  28.465   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      24.246  29.235   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      24.246  30.775   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      25.580  28.465   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.913  29.235   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      28.247  28.465   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      29.581  29.235   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      29.581  30.775   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      30.914  28.465   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0      29.581  27.695   0.000  0.00  0.00           H+0
HETATM   49  O   UNK     0      30.914  26.925   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      32.248  29.235   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      31.478  30.569   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.018  27.902   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      33.582  30.005   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      34.915  29.235   0.000  0.00  0.00           O+0
HETATM   55  P   UNK     0      36.249  30.005   0.000  0.00  0.00           P+0
HETATM   56  O   UNK     0      35.479  31.339   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      37.019  28.672   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      37.583  30.775   0.000  0.00  0.00           O+0
HETATM   59  P   UNK     0      38.916  30.005   0.000  0.00  0.00           P+0
HETATM   60  O   UNK     0      39.686  31.339   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      38.146  28.672   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      40.250  29.235   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      41.584  30.005   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      42.917  29.235   0.000  0.00  0.00           C+0
HETATM   65  H   UNK     0      42.998  30.773   0.000  0.00  0.00           H+0
HETATM   66  O   UNK     0      43.078  27.704   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      44.585  27.384   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0      46.123  27.303   0.000  0.00  0.00           H+0
HETATM   69  N   UNK     0      45.211  25.977   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0      46.717  25.657   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0      46.878  24.125   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0      45.472  23.499   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      44.996  22.034   0.000  0.00  0.00           C+0
HETATM   74  N   UNK     0      46.026  20.890   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0      43.489  21.714   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0      42.459  22.858   0.000  0.00  0.00           C+0
HETATM   77  N   UNK     0      42.935  24.323   0.000  0.00  0.00           N+0
HETATM   78  C   UNK     0      44.441  24.643   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      45.355  28.717   0.000  0.00  0.00           C+0
HETATM   80  H   UNK     0      45.907  30.155   0.000  0.00  0.00           H+0
HETATM   81  O   UNK     0      46.886  28.878   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      44.324  29.862   0.000  0.00  0.00           C+0
HETATM   83  H   UNK     0      44.004  28.355   0.000  0.00  0.00           H+0
HETATM   84  O   UNK     0      44.644  31.368   0.000  0.00  0.00           O+0
HETATM   85  P   UNK     0      46.109  31.844   0.000  0.00  0.00           P+0
HETATM   86  O   UNK     0      47.574  32.320   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      45.633  33.309   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      46.585  30.379   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55   59                                                       
CONECT   59   58   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   66   82                                             
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68   69   79                                             
CONECT   68   67                                                            
CONECT   69   67   70   78                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   78                                                  
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   69   72                                                  
CONECT   79   67   80   81   82                                             
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   79   64   83   84                                             
CONECT   83   82                                                            
CONECT   84   82   85                                                       
CONECT   85   84   86   87   88                                             
CONECT   86   85                                                            
CONECT   87   85                                                            
CONECT   88   85                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  180    0
END
Download

3D PDB for HMDB0062240 (6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA)

COMPND    HMDB0062240
HETATM    1  C1  UNL     1      17.062   3.048   2.238  1.00  0.00           C  
HETATM    2  C2  UNL     1      18.332   2.287   2.172  1.00  0.00           C  
HETATM    3  C3  UNL     1      18.276   0.828   1.949  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.675   0.317   0.700  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.217   0.576   0.469  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.451  -0.079   1.529  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.535  -0.982   1.384  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.154  -1.468   0.013  1.00  0.00           C  
HETATM    9  C9  UNL     1      14.431  -2.917  -0.079  1.00  0.00           C  
HETATM   10  C10 UNL     1      13.515  -3.773  -0.384  1.00  0.00           C  
HETATM   11  C11 UNL     1      12.097  -3.543  -0.698  1.00  0.00           C  
HETATM   12  C12 UNL     1      11.744  -4.111  -2.009  1.00  0.00           C  
HETATM   13  C13 UNL     1      11.273  -3.535  -3.034  1.00  0.00           C  
HETATM   14  C14 UNL     1      10.925  -2.144  -3.280  1.00  0.00           C  
HETATM   15  C15 UNL     1      11.152  -1.135  -2.278  1.00  0.00           C  
HETATM   16  C16 UNL     1      10.269  -0.393  -1.663  1.00  0.00           C  
HETATM   17  C17 UNL     1       8.814  -0.497  -1.930  1.00  0.00           C  
HETATM   18  C18 UNL     1       8.371   0.823  -2.399  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.463   1.534  -1.796  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.780   1.094  -0.584  1.00  0.00           C  
HETATM   21  C21 UNL     1       7.048   2.030   0.586  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.305   1.563   1.810  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.799   1.569   1.597  1.00  0.00           C  
HETATM   24  C24 UNL     1       4.144   1.087   2.844  1.00  0.00           C  
HETATM   25  O1  UNL     1       4.841   0.581   3.740  1.00  0.00           O  
HETATM   26  S1  UNL     1       2.403   1.175   3.184  1.00  0.00           S  
HETATM   27  C25 UNL     1       1.454   2.033   1.930  1.00  0.00           C  
HETATM   28  C26 UNL     1       1.351   1.306   0.611  1.00  0.00           C  
HETATM   29  N1  UNL     1       0.558   2.145  -0.264  1.00  0.00           N  
HETATM   30  C27 UNL     1      -0.172   1.728  -1.228  1.00  0.00           C  
HETATM   31  O2  UNL     1      -0.848   2.756  -1.931  1.00  0.00           O  
HETATM   32  C28 UNL     1      -0.346   0.323  -1.634  1.00  0.00           C  
HETATM   33  C29 UNL     1      -1.801  -0.103  -1.584  1.00  0.00           C  
HETATM   34  N2  UNL     1      -2.335   0.019  -0.272  1.00  0.00           N  
HETATM   35  C30 UNL     1      -3.534   0.130   0.107  1.00  0.00           C  
HETATM   36  O3  UNL     1      -3.748   0.233   1.497  1.00  0.00           O  
HETATM   37  C31 UNL     1      -4.709   0.160  -0.777  1.00  0.00           C  
HETATM   38  O4  UNL     1      -5.456   1.333  -0.621  1.00  0.00           O  
HETATM   39  C32 UNL     1      -5.554  -1.085  -0.724  1.00  0.00           C  
HETATM   40  C33 UNL     1      -4.644  -2.243  -1.154  1.00  0.00           C  
HETATM   41  C34 UNL     1      -6.676  -0.899  -1.723  1.00  0.00           C  
HETATM   42  C35 UNL     1      -6.059  -1.433   0.637  1.00  0.00           C  
HETATM   43  O5  UNL     1      -6.860  -0.449   1.205  1.00  0.00           O  
HETATM   44  P1  UNL     1      -7.360  -0.924   2.734  1.00  0.00           P  
HETATM   45  O6  UNL     1      -7.221   0.210   3.750  1.00  0.00           O  
HETATM   46  O7  UNL     1      -6.319  -2.157   3.307  1.00  0.00           O  
HETATM   47  O8  UNL     1      -8.945  -1.492   2.783  1.00  0.00           O  
HETATM   48  P2  UNL     1      -9.734  -0.979   1.379  1.00  0.00           P  
HETATM   49  O9  UNL     1      -9.341  -1.955   0.281  1.00  0.00           O  
HETATM   50  O10 UNL     1      -9.189   0.589   1.051  1.00  0.00           O  
HETATM   51  O11 UNL     1     -11.411  -0.971   1.599  1.00  0.00           O  
HETATM   52  C36 UNL     1     -12.065  -0.138   0.732  1.00  0.00           C  
HETATM   53  C37 UNL     1     -13.533  -0.131   0.940  1.00  0.00           C  
HETATM   54  O12 UNL     1     -14.196   0.740   0.042  1.00  0.00           O  
HETATM   55  C38 UNL     1     -15.502   0.607   0.569  1.00  0.00           C  
HETATM   56  N3  UNL     1     -16.460   1.306  -0.237  1.00  0.00           N  
HETATM   57  C39 UNL     1     -16.967   1.002  -1.442  1.00  0.00           C  
HETATM   58  N4  UNL     1     -17.844   1.973  -1.806  1.00  0.00           N  
HETATM   59  C40 UNL     1     -17.909   2.913  -0.834  1.00  0.00           C  
HETATM   60  C41 UNL     1     -18.622   4.082  -0.694  1.00  0.00           C  
HETATM   61  N5  UNL     1     -19.517   4.540  -1.689  1.00  0.00           N  
HETATM   62  N6  UNL     1     -18.453   4.806   0.424  1.00  0.00           N  
HETATM   63  C42 UNL     1     -17.596   4.377   1.378  1.00  0.00           C  
HETATM   64  N7  UNL     1     -16.901   3.234   1.236  1.00  0.00           N  
HETATM   65  C43 UNL     1     -17.025   2.466   0.143  1.00  0.00           C  
HETATM   66  C44 UNL     1     -15.710  -0.890   0.604  1.00  0.00           C  
HETATM   67  O13 UNL     1     -16.327  -1.203   1.791  1.00  0.00           O  
HETATM   68  C45 UNL     1     -14.255  -1.404   0.670  1.00  0.00           C  
HETATM   69  O14 UNL     1     -13.925  -2.050  -0.496  1.00  0.00           O  
HETATM   70  P3  UNL     1     -13.579  -3.673  -0.191  1.00  0.00           P  
HETATM   71  O15 UNL     1     -12.509  -3.760   0.861  1.00  0.00           O  
HETATM   72  O16 UNL     1     -14.956  -4.515   0.318  1.00  0.00           O  
HETATM   73  O17 UNL     1     -13.008  -4.429  -1.589  1.00  0.00           O  
HETATM   74  H1  UNL     1      16.852   3.606   1.289  1.00  0.00           H  
HETATM   75  H2  UNL     1      16.173   2.504   2.541  1.00  0.00           H  
HETATM   76  H3  UNL     1      17.145   3.913   2.993  1.00  0.00           H  
HETATM   77  H4  UNL     1      18.845   2.446   3.176  1.00  0.00           H  
HETATM   78  H5  UNL     1      19.046   2.800   1.462  1.00  0.00           H  
HETATM   79  H6  UNL     1      17.783   0.302   2.816  1.00  0.00           H  
HETATM   80  H7  UNL     1      19.334   0.411   1.981  1.00  0.00           H  
HETATM   81  H8  UNL     1      17.786  -0.810   0.724  1.00  0.00           H  
HETATM   82  H9  UNL     1      18.263   0.599  -0.218  1.00  0.00           H  
HETATM   83  H10 UNL     1      16.012   0.156  -0.559  1.00  0.00           H  
HETATM   84  H11 UNL     1      15.970   1.658   0.354  1.00  0.00           H  
HETATM   85  H12 UNL     1      15.680   0.222   2.568  1.00  0.00           H  
HETATM   86  H13 UNL     1      14.022  -1.407   2.268  1.00  0.00           H  
HETATM   87  H14 UNL     1      13.034  -1.300   0.021  1.00  0.00           H  
HETATM   88  H15 UNL     1      14.536  -0.893  -0.801  1.00  0.00           H  
HETATM   89  H16 UNL     1      15.479  -3.218   0.131  1.00  0.00           H  
HETATM   90  H17 UNL     1      13.855  -4.842  -0.412  1.00  0.00           H  
HETATM   91  H18 UNL     1      11.523  -4.214   0.061  1.00  0.00           H  
HETATM   92  H19 UNL     1      11.740  -2.565  -0.461  1.00  0.00           H  
HETATM   93  H20 UNL     1      11.934  -5.247  -2.080  1.00  0.00           H  
HETATM   94  H21 UNL     1      11.089  -4.236  -3.932  1.00  0.00           H  
HETATM   95  H22 UNL     1      11.493  -1.785  -4.237  1.00  0.00           H  
HETATM   96  H23 UNL     1       9.868  -2.087  -3.681  1.00  0.00           H  
HETATM   97  H24 UNL     1      12.221  -0.905  -2.016  1.00  0.00           H  
HETATM   98  H25 UNL     1      10.625   0.341  -0.912  1.00  0.00           H  
HETATM   99  H26 UNL     1       8.611  -1.211  -2.737  1.00  0.00           H  
HETATM  100  H27 UNL     1       8.273  -0.882  -1.035  1.00  0.00           H  
HETATM  101  H28 UNL     1       8.839   1.214  -3.303  1.00  0.00           H  
HETATM  102  H29 UNL     1       7.168   2.541  -2.203  1.00  0.00           H  
HETATM  103  H30 UNL     1       5.663   1.245  -0.803  1.00  0.00           H  
HETATM  104  H31 UNL     1       6.852   0.065  -0.281  1.00  0.00           H  
HETATM  105  H32 UNL     1       6.820   3.061   0.314  1.00  0.00           H  
HETATM  106  H33 UNL     1       8.129   1.959   0.813  1.00  0.00           H  
HETATM  107  H34 UNL     1       6.601   0.523   2.044  1.00  0.00           H  
HETATM  108  H35 UNL     1       6.525   2.186   2.686  1.00  0.00           H  
HETATM  109  H36 UNL     1       4.533   0.803   0.819  1.00  0.00           H  
HETATM  110  H37 UNL     1       4.431   2.541   1.246  1.00  0.00           H  
HETATM  111  H38 UNL     1       1.880   3.050   1.703  1.00  0.00           H  
HETATM  112  H39 UNL     1       0.393   2.181   2.283  1.00  0.00           H  
HETATM  113  H40 UNL     1       2.324   1.136   0.126  1.00  0.00           H  
HETATM  114  H41 UNL     1       0.863   0.318   0.796  1.00  0.00           H  
HETATM  115  H42 UNL     1      -0.607   2.878  -2.908  1.00  0.00           H  
HETATM  116  H43 UNL     1      -0.009   0.249  -2.707  1.00  0.00           H  
HETATM  117  H44 UNL     1       0.311  -0.320  -1.035  1.00  0.00           H  
HETATM  118  H45 UNL     1      -2.372   0.525  -2.322  1.00  0.00           H  
HETATM  119  H46 UNL     1      -1.891  -1.141  -1.943  1.00  0.00           H  
HETATM  120  H47 UNL     1      -3.878   1.157   1.930  1.00  0.00           H  
HETATM  121  H48 UNL     1      -4.300   0.212  -1.827  1.00  0.00           H  
HETATM  122  H49 UNL     1      -5.990   1.557  -1.419  1.00  0.00           H  
HETATM  123  H50 UNL     1      -4.277  -2.063  -2.174  1.00  0.00           H  
HETATM  124  H51 UNL     1      -3.845  -2.308  -0.401  1.00  0.00           H  
HETATM  125  H52 UNL     1      -5.240  -3.183  -1.117  1.00  0.00           H  
HETATM  126  H53 UNL     1      -6.213  -0.464  -2.654  1.00  0.00           H  
HETATM  127  H54 UNL     1      -7.188  -1.826  -1.997  1.00  0.00           H  
HETATM  128  H55 UNL     1      -7.336  -0.102  -1.339  1.00  0.00           H  
HETATM  129  H56 UNL     1      -6.618  -2.400   0.541  1.00  0.00           H  
HETATM  130  H57 UNL     1      -5.194  -1.586   1.313  1.00  0.00           H  
HETATM  131  H58 UNL     1      -6.377  -2.168   4.284  1.00  0.00           H  
HETATM  132  H59 UNL     1      -8.903   1.058   1.880  1.00  0.00           H  
HETATM  133  H60 UNL     1     -11.658   0.905   0.756  1.00  0.00           H  
HETATM  134  H61 UNL     1     -11.864  -0.492  -0.311  1.00  0.00           H  
HETATM  135  H62 UNL     1     -13.845   0.217   1.947  1.00  0.00           H  
HETATM  136  H63 UNL     1     -15.434   1.000   1.602  1.00  0.00           H  
HETATM  137  H64 UNL     1     -16.721   0.142  -2.017  1.00  0.00           H  
HETATM  138  H65 UNL     1     -20.172   3.890  -2.123  1.00  0.00           H  
HETATM  139  H66 UNL     1     -19.490   5.540  -1.961  1.00  0.00           H  
HETATM  140  H67 UNL     1     -17.469   4.963   2.263  1.00  0.00           H  
HETATM  141  H68 UNL     1     -16.224  -1.274  -0.285  1.00  0.00           H  
HETATM  142  H69 UNL     1     -16.012  -0.573   2.488  1.00  0.00           H  
HETATM  143  H70 UNL     1     -14.150  -2.067   1.563  1.00  0.00           H  
HETATM  144  H71 UNL     1     -14.674  -5.180   0.973  1.00  0.00           H  
HETATM  145  H72 UNL     1     -12.891  -5.390  -1.354  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3   77   78
CONECT    3    4   79   80
CONECT    4    5   81   82
CONECT    5    6   83   84
CONECT    6    7    7   85
CONECT    7    8   86
CONECT    8    9   87   88
CONECT    9   10   10   89
CONECT   10   11   90
CONECT   11   12   91   92
CONECT   12   13   13   93
CONECT   13   14   94
CONECT   14   15   95   96
CONECT   15   16   16   97
CONECT   16   17   98
CONECT   17   18   99  100
CONECT   18   19   19  101
CONECT   19   20  102
CONECT   20   21  103  104
CONECT   21   22  105  106
CONECT   22   23  107  108
CONECT   23   24  109  110
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28  111  112
CONECT   28   29  113  114
CONECT   29   30   30
CONECT   30   31   32
CONECT   31  115
CONECT   32   33  116  117
CONECT   33   34  118  119
CONECT   34   35   35
CONECT   35   36   37
CONECT   36  120
CONECT   37   38   39  121
CONECT   38  122
CONECT   39   40   41   42
CONECT   40  123  124  125
CONECT   41  126  127  128
CONECT   42   43  129  130
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  131
CONECT   47   48
CONECT   48   49   49   50   51
CONECT   50  132
CONECT   51   52
CONECT   52   53  133  134
CONECT   53   54   68  135
CONECT   54   55
CONECT   55   56   66  136
CONECT   56   57   65
CONECT   57   58   58  137
CONECT   58   59
CONECT   59   60   60   65
CONECT   60   61   62
CONECT   61  138  139
CONECT   62   63   63
CONECT   63   64  140
CONECT   64   65   65
CONECT   66   67   68  141
CONECT   67  142
CONECT   68   69  143
CONECT   69   70
CONECT   70   71   71   72   73
CONECT   72  144
CONECT   73  145
END
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SMILES for HMDB0062240 (6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA)

[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O
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INCHI for HMDB0062240 (6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA)

InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38?,39?,40+,44-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidateGenerator
(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidateGenerator
(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acidGenerator
Chemical FormulaC45H72N7O17P3S
Average Molecular Weight1108.08
Monoisotopic Molecular Weight1107.391826054
IUPAC Name(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
Traditional Name(2R)-4-[({[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O
InChI Identifier
InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38?,39?,40+,44-/m1/s1
InChI KeyXZYNVQDKYRHKFG-MNPBKAPBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentVery long-chain fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • 6-aminopurine
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Fatty amide
  • Imidolactam
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Phosphoric acid ester
  • Pyrimidine
  • Oxolane
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Amino acid or derivatives
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Carbothioic s-ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Sulfenyl compound
  • Carboxylic acid derivative
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Hydrocarbon derivative
  • Alcohol
  • Organic nitrogen compound
  • Amine
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organosulfur compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Primary amine
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.12 g/lALOGPS
LogP4.26ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.52ALOGPS
logP2.61ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)6.44ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area370.61 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity280.08 m³·mol⁻¹ChemAxon
Polarizability109.89 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-2H]-336.00130932474
DeepCCS[M+Na]+310.3430932474
AllCCS[M+H]+316.032859911
AllCCS[M+H-H2O]+316.432859911
AllCCS[M+NH4]+315.632859911
AllCCS[M+Na]+315.432859911
AllCCS[M-H]-331.232859911
AllCCS[M+Na-2H]-337.332859911
AllCCS[M+HCOO]-343.932859911

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, 2022.5.12 minutes32390414
Predicted by Siyang on May 30, 202220.2322 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.68 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3653.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid140.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid230.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid189.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid309.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid931.8 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 Acid732.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)628.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1657.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid925.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1330.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid607.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid462.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate347.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA70.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.4 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA 10V, Positive-QTOFsplash10-000i-3801900200-44a4c50543d85676607f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA 20V, Positive-QTOFsplash10-000i-2901802000-1a25e49068f189e8abe02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA 40V, Positive-QTOFsplash10-000i-2900400000-62fc0700ae3e382cd9bd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA 10V, Negative-QTOFsplash10-0569-5904141400-a8a6b9607c60fdcba50d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA 20V, Negative-QTOFsplash10-001i-4901120100-b4f3a4116f8ff9b823662017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA 40V, Negative-QTOFsplash10-057i-5900000000-e795200fbdc6105cebb52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA 10V, Positive-QTOFsplash10-0a4i-1900000001-a9cc149951eba43bfcd12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA 20V, Positive-QTOFsplash10-0kal-7400100219-8b580d3052c9623a6c462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA 40V, Positive-QTOFsplash10-0udi-0000497000-e65277c82b099553817c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA 10V, Negative-QTOFsplash10-0a4i-0900000000-812015bdb225339cd4d12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA 20V, Negative-QTOFsplash10-0zi9-4901203200-7b14e9cc223043e7af612021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA 40V, Negative-QTOFsplash10-004r-9000200200-dc53f04cd77f07b6c6942021-09-22Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound52922030
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 References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.