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Showing metabocard for 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA (HMDB0062234)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:35:57 UTC
Update Date2022-03-07 03:17:50 UTC
HMDB IDHMDB0062234
Secondary Accession Numbers
  • HMDB62234
Metabolite Identification
Common Name4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA
Description4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-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. 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA is considered to be practically insoluble (in water) and acidic. 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA is a fatty ester lipid molecule
Structure
Data?1563866284
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062234 (4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA)


  Mrv1652303161704352D          

 86 88  0  0  1  0            999 V2000
    1.3106    8.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    8.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    8.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    6.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    6.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684    5.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    9.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    9.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    9.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   10.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   11.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   11.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   11.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684   10.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829   11.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   10.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829   11.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   12.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684   12.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684   13.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   13.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829   13.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829   14.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   13.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3119   13.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3119   14.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0263   13.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7408   13.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0263   12.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7408   11.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7408   11.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0263   10.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4553   10.6727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1697   11.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1697   11.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8842   12.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8842   13.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1697   13.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987   13.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987   14.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   14.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   15.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987   16.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0276   16.0352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0276   15.2102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7421   15.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0276   16.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2026   16.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8526   16.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0276   17.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7421   18.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7421   18.9227    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9171   18.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5671   18.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7421   19.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4566   20.1602    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0441   20.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1710   20.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1710   21.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8855   21.8102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1936   22.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6392   21.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1912   22.0878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6405   22.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0117   22.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5637   22.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3174   22.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2312   21.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7832   20.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5902   21.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5283   20.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7213   19.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1693   20.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4242   21.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7787   22.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2595   23.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1143   23.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9717   22.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5848   22.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3587   23.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5302   23.9897    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.7017   24.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7232   24.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3372   23.8182    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
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 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 37 38  2  0  0  0  0
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 40 41  1  0  0  0  0
 42 41  1  4  0  0  0
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M  END
Download

3D MOL for HMDB0062234 (4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA)

HMDB0062234
     RDKit          3D
4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA
139141  0  0  0  0  0  0  0  0999 V2000
   18.7902   -3.3368    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6027   -2.5489   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9458   -1.4343   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4131   -0.2982   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3208   -0.5591    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9423    0.7016    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7662    1.2314    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6556    0.5946    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2352    1.5683   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0588    2.1102   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9092    1.9395    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8716    1.1264    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1460    0.0753    1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1759   -0.5676    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9290   -0.0680   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7474    0.3796   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5672    0.4347   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5154   -0.3938   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577    0.1096   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591    1.5030   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    1.6252   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207    0.8824   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -0.3304   -0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    1.7477   -1.8461 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    3.5142   -1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041    3.8603   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803    3.5561   -0.3884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    2.6677    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690    2.6881   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549    1.5994    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335    0.2123    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    0.1723    0.3191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    0.0803   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    0.0158   -1.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436    0.0425   -0.8825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0639    1.1542   -1.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872    0.0637    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    1.3177    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047   -1.1789    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8790    0.1091    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1183   -1.0420   -0.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7343   -1.0741   -1.2114 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.8761   -0.6038   -2.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6953   -0.0424   -0.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3443   -2.6165   -1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6411   -3.1993    0.4023 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.9294   -4.5527    0.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1173   -2.2153    1.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2963   -3.5652    0.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9724   -2.5563    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4397   -2.8075    1.3168 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.0129   -1.7436    1.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6786   -0.9608    1.0629 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.0943    0.3853    1.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2265    0.9129    1.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9023    2.1801    1.5329 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5664    2.4710    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5976    3.6121   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8466    4.7745   -0.0593 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3885    3.5734   -1.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1191    2.4926   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0716    1.3929   -1.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3096    1.3488    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6321   -1.5867   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.1642   -2.9985    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0062234 (4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA)


  Mrv1652303161704352D          

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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 25 26  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 35 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  1  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
 83 86  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062234

> <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])CCC(=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/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36?,37?,38+,42-/m1/s1

> <INCHI_KEY>
QKBTYZDPVNTERQ-XRUDLNQTSA-N

> <FORMULA>
C43H68N7O17P3S

> <MOLECULAR_WEIGHT>
1080.03

> <EXACT_MASS>
1079.360525926

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
105.81743342704408

> <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)-N-[2-({2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
1.718481041154203

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.886490838309074

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191613692784196

> <JCHEM_PKA_STRONGEST_BASIC>
6.432325195429967

> <JCHEM_POLAR_SURFACE_AREA>
370.60999999999996

> <JCHEM_REFRACTIVITY>
270.88030000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.57e-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]-N-[2-({2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062234 (4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA)

HMDB0062234
     RDKit          3D
4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA
139141  0  0  0  0  0  0  0  0999 V2000
   18.7902   -3.3368    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6027   -2.5489   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9458   -1.4343   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4131   -0.2982   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3208   -0.5591    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9423    0.7016    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7662    1.2314    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6556    0.5946    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2352    1.5683   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0588    2.1102   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9092    1.9395    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8716    1.1264    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1460    0.0753    1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1759   -0.5676    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9290   -0.0680   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7474    0.3796   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5672    0.4347   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5154   -0.3938   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577    0.1096   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591    1.5030   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    1.6252   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207    0.8824   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -0.3304   -0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    1.7477   -1.8461 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    3.5142   -1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041    3.8603   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803    3.5561   -0.3884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    2.6677    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690    2.6881   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549    1.5994    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335    0.2123    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    0.1723    0.3191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    0.0803   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    0.0158   -1.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436    0.0425   -0.8825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0639    1.1542   -1.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872    0.0637    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    1.3177    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047   -1.1789    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8790    0.1091    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1183   -1.0420   -0.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7343   -1.0741   -1.2114 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.8761   -0.6038   -2.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6953   -0.0424   -0.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3443   -2.6165   -1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6411   -3.1993    0.4023 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.9294   -4.5527    0.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1173   -2.2153    1.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2963   -3.5652    0.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9724   -2.5563    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4397   -2.8075    1.3168 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.0129   -1.7436    1.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6786   -0.9608    1.0629 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.0943    0.3853    1.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2265    0.9129    1.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9023    2.1801    1.5329 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5664    2.4710    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5976    3.6121   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8466    4.7745   -0.0593 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3885    3.5734   -1.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1191    2.4926   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0716    1.3929   -1.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3096    1.3488    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6321   -1.5867   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6271   -0.9523   -1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1642   -2.9985    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3379   -3.7377    0.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4660   -5.1008   -0.6928 P   0  0  0  0  0  5  0  0  0  0  0  0
  -16.4984   -6.0138   -0.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9634   -5.8320   -0.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9729   -4.6042   -2.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0452   -3.1458    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0578   -4.4430    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7068   -3.2659    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0917   -3.2534   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4513   -2.0934    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1701   -1.8819   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6903   -1.0009   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2796    0.1704    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0649    0.5393   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5631   -1.2049    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8230   -1.1982    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7218    1.2234    1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5289    2.1954    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0749   -0.2825   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9066    0.1577    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9853    1.8680   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8996    2.8534   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8087    3.0506    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9690    1.9986   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5269    1.4226    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2705   -0.4331    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5263   -1.6829    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2411   -0.8064    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7599   -0.0777   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6288    0.7416   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327    1.5145   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    0.1263    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7045   -1.4456   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207   -0.5984   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6525    2.2329   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    1.8807   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167    1.2417    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    2.6948   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    3.8429   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    4.0349   -2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    4.9459   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    3.2815    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904    3.5300   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278    1.6394    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561    1.7420    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    0.0044   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458   -0.5078    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778    0.8179   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143   -0.9066   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    1.4296   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9444    1.4713    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    1.2323    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1191    2.1676    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190   -1.9714    0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804   -1.0263    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1748   -1.5082    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4945    0.0975    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0869    1.0299   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4959   -0.1308    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968   -2.8115    2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7370   -1.6043    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5546   -2.4874    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5756   -3.7329    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7484   -0.9091    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8091    0.4570    2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8643    4.8367   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2918    5.5657    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7545    2.5048   -2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5981   -1.5773   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0741   -1.5913   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5611   -3.4487   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4437   -5.7799    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9852   -5.4414   -2.7932 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  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 53 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 68 71  1  0
 66 51  1  0
 63 54  1  0
 63 57  1  0
  1 72  1  0
  1 73  1  0
  1 74  1  0
  2 75  1  0
  2 76  1  0
  3 77  1  0
  3 78  1  0
  4 79  1  0
  4 80  1  0
  5 81  1  0
  5 82  1  0
  6 83  1  0
  7 84  1  0
  8 85  1  0
  8 86  1  0
  9 87  1  0
 10 88  1  0
 11 89  1  0
 11 90  1  0
 12 91  1  0
 13 92  1  0
 14 93  1  0
 14 94  1  0
 15 95  1  0
 16 96  1  0
 17 97  1  0
 17 98  1  0
 18 99  1  0
 19100  1  0
 20101  1  0
 20102  1  0
 21103  1  0
 21104  1  0
 25105  1  0
 25106  1  0
 26107  1  0
 26108  1  0
 29109  1  0
 30110  1  0
 30111  1  0
 31112  1  0
 31113  1  0
 34114  1  0
 35115  1  6
 36116  1  0
 38117  1  0
 38118  1  0
 38119  1  0
 39120  1  0
 39121  1  0
 39122  1  0
 40123  1  0
 40124  1  0
 44125  1  0
 48126  1  0
 50127  1  0
 50128  1  0
 51129  1  1
 53130  1  1
 55131  1  0
 59132  1  0
 59133  1  0
 61134  1  0
 64135  1  0
 65136  1  0
 66137  1  0
 70138  1  0
 71139  1  0
M  END
Download

PDB for HMDB0062234 (4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-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       2.446  15.302   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       3.780  16.072   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.114  15.302   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.114  13.762   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.447  12.992   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.447  11.452   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.781  10.682   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.780  17.612   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       2.446  18.382   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       5.114  18.382   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.114  19.922   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       3.780  20.692   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       6.447  20.692   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       6.447  22.232   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       7.781  19.922   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.115  20.692   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      10.448  19.922   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       9.115  22.232   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      10.448  23.002   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       7.781  23.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.781  24.542   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       6.447  25.312   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       9.115  25.312   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       9.115  26.852   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0      10.448  24.542   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.782  25.312   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      11.782  26.852   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      13.116  24.542   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      14.449  25.312   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      13.116  23.002   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.449  22.232   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.449  20.692   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.116  19.922   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0      15.783  19.922   0.000  0.00  0.00           S+0
HETATM   35  C   UNK     0      17.117  20.692   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.117  22.232   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      18.451  23.002   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      18.451  24.542   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.117  25.312   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.784  25.312   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.784  26.852   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      21.118  27.622   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      21.118  29.162   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      19.784  29.932   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      22.452  29.932   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      22.452  28.392   0.000  0.00  0.00           H+0
HETATM   47  O   UNK     0      23.785  29.162   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      22.452  31.472   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.912  31.472   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.992  31.472   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.452  33.012   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      23.785  33.782   0.000  0.00  0.00           O+0
HETATM   53  P   UNK     0      23.785  35.322   0.000  0.00  0.00           P+0
HETATM   54  O   UNK     0      22.245  35.322   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      25.325  35.322   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      23.785  36.862   0.000  0.00  0.00           O+0
HETATM   57  P   UNK     0      25.119  37.632   0.000  0.00  0.00           P+0
HETATM   58  O   UNK     0      24.349  38.966   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      25.889  36.299   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      26.453  38.402   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      26.453  39.942   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      27.786  40.712   0.000  0.00  0.00           C+0
HETATM   63  H   UNK     0      26.495  41.551   0.000  0.00  0.00           H+0
HETATM   64  O   UNK     0      29.193  40.086   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      30.224  41.230   0.000  0.00  0.00           C+0
HETATM   66  H   UNK     0      31.062  42.522   0.000  0.00  0.00           H+0
HETATM   67  N   UNK     0      31.755  41.070   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      32.786  42.214   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0      34.192  41.588   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0      34.032  40.056   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      35.062  38.912   0.000  0.00  0.00           C+0
HETATM   72  N   UNK     0      36.568  39.232   0.000  0.00  0.00           N+0
HETATM   73  N   UNK     0      34.586  37.447   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0      33.080  37.127   0.000  0.00  0.00           C+0
HETATM   75  N   UNK     0      32.049  38.271   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0      32.525  39.736   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      29.454  42.564   0.000  0.00  0.00           C+0
HETATM   78  H   UNK     0      28.484  43.761   0.000  0.00  0.00           H+0
HETATM   79  O   UNK     0      30.080  43.971   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      27.947  42.244   0.000  0.00  0.00           C+0
HETATM   81  H   UNK     0      29.092  41.214   0.000  0.00  0.00           H+0
HETATM   82  O   UNK     0      26.803  43.274   0.000  0.00  0.00           O+0
HETATM   83  P   UNK     0      27.123  44.781   0.000  0.00  0.00           P+0
HETATM   84  O   UNK     0      27.443  46.287   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      25.617  45.101   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      28.629  44.461   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   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   53   57                                                       
CONECT   57   56   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64   80                                             
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66   67   77                                             
CONECT   66   65                                                            
CONECT   67   65   68   76                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   76                                                  
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   67   70                                                  
CONECT   77   65   78   79   80                                             
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   77   62   81   82                                             
CONECT   81   80                                                            
CONECT   82   80   83                                                       
CONECT   83   82   84   85   86                                             
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   83                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  176    0
END
Download

3D PDB for HMDB0062234 (4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA)

COMPND    HMDB0062234
HETATM    1  C1  UNL     1      18.790  -3.337   0.485  1.00  0.00           C  
HETATM    2  C2  UNL     1      19.603  -2.549  -0.466  1.00  0.00           C  
HETATM    3  C3  UNL     1      18.946  -1.434  -1.185  1.00  0.00           C  
HETATM    4  C4  UNL     1      18.413  -0.298  -0.416  1.00  0.00           C  
HETATM    5  C5  UNL     1      17.321  -0.559   0.574  1.00  0.00           C  
HETATM    6  C6  UNL     1      16.942   0.702   1.206  1.00  0.00           C  
HETATM    7  C7  UNL     1      15.766   1.231   1.135  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.656   0.595   0.382  1.00  0.00           C  
HETATM    9  C9  UNL     1      14.235   1.568  -0.637  1.00  0.00           C  
HETATM   10  C10 UNL     1      13.059   2.110  -0.694  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.909   1.940   0.160  1.00  0.00           C  
HETATM   12  C12 UNL     1      11.872   1.126   1.330  1.00  0.00           C  
HETATM   13  C13 UNL     1      11.146   0.075   1.557  1.00  0.00           C  
HETATM   14  C14 UNL     1      10.176  -0.568   0.684  1.00  0.00           C  
HETATM   15  C15 UNL     1       9.929  -0.068  -0.654  1.00  0.00           C  
HETATM   16  C16 UNL     1       8.747   0.380  -1.025  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.567   0.435  -0.173  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.515  -0.394  -0.791  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.358   0.110  -1.162  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.959   1.503  -1.024  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.698   1.625  -0.137  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.621   0.882  -0.817  1.00  0.00           C  
HETATM   23  O1  UNL     1       2.540  -0.330  -0.664  1.00  0.00           O  
HETATM   24  S1  UNL     1       1.456   1.748  -1.846  1.00  0.00           S  
HETATM   25  C23 UNL     1       1.581   3.514  -1.553  1.00  0.00           C  
HETATM   26  C24 UNL     1       0.904   3.860  -0.246  1.00  0.00           C  
HETATM   27  N1  UNL     1      -0.480   3.556  -0.388  1.00  0.00           N  
HETATM   28  C25 UNL     1      -1.216   2.668   0.066  1.00  0.00           C  
HETATM   29  O2  UNL     1      -2.569   2.688  -0.302  1.00  0.00           O  
HETATM   30  C26 UNL     1      -0.755   1.599   0.965  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.134   0.212   0.420  1.00  0.00           C  
HETATM   32  N2  UNL     1      -2.585   0.172   0.319  1.00  0.00           N  
HETATM   33  C28 UNL     1      -3.186   0.080  -0.803  1.00  0.00           C  
HETATM   34  O3  UNL     1      -2.435   0.016  -1.962  1.00  0.00           O  
HETATM   35  C29 UNL     1      -4.644   0.042  -0.882  1.00  0.00           C  
HETATM   36  O4  UNL     1      -5.064   1.154  -1.623  1.00  0.00           O  
HETATM   37  C30 UNL     1      -5.387   0.064   0.410  1.00  0.00           C  
HETATM   38  C31 UNL     1      -5.090   1.318   1.211  1.00  0.00           C  
HETATM   39  C32 UNL     1      -5.205  -1.179   1.246  1.00  0.00           C  
HETATM   40  C33 UNL     1      -6.879   0.109   0.024  1.00  0.00           C  
HETATM   41  O5  UNL     1      -7.118  -1.042  -0.719  1.00  0.00           O  
HETATM   42  P1  UNL     1      -8.734  -1.074  -1.211  1.00  0.00           P  
HETATM   43  O6  UNL     1      -8.876  -0.604  -2.648  1.00  0.00           O  
HETATM   44  O7  UNL     1      -9.695  -0.042  -0.283  1.00  0.00           O  
HETATM   45  O8  UNL     1      -9.344  -2.616  -1.128  1.00  0.00           O  
HETATM   46  P2  UNL     1      -9.641  -3.199   0.402  1.00  0.00           P  
HETATM   47  O9  UNL     1      -8.929  -4.553   0.507  1.00  0.00           O  
HETATM   48  O10 UNL     1      -9.117  -2.215   1.646  1.00  0.00           O  
HETATM   49  O11 UNL     1     -11.296  -3.565   0.528  1.00  0.00           O  
HETATM   50  C34 UNL     1     -11.972  -2.556   1.167  1.00  0.00           C  
HETATM   51  C35 UNL     1     -13.440  -2.807   1.317  1.00  0.00           C  
HETATM   52  O12 UNL     1     -14.013  -1.744   1.961  1.00  0.00           O  
HETATM   53  C36 UNL     1     -14.679  -0.961   1.063  1.00  0.00           C  
HETATM   54  N3  UNL     1     -14.094   0.385   1.017  1.00  0.00           N  
HETATM   55  C37 UNL     1     -13.227   0.913   1.894  1.00  0.00           C  
HETATM   56  N4  UNL     1     -12.902   2.180   1.533  1.00  0.00           N  
HETATM   57  C38 UNL     1     -13.566   2.471   0.415  1.00  0.00           C  
HETATM   58  C39 UNL     1     -13.598   3.612  -0.366  1.00  0.00           C  
HETATM   59  N5  UNL     1     -12.847   4.774  -0.059  1.00  0.00           N  
HETATM   60  N6  UNL     1     -14.389   3.573  -1.454  1.00  0.00           N  
HETATM   61  C40 UNL     1     -15.119   2.493  -1.784  1.00  0.00           C  
HETATM   62  N7  UNL     1     -15.072   1.393  -1.006  1.00  0.00           N  
HETATM   63  C41 UNL     1     -14.310   1.349   0.095  1.00  0.00           C  
HETATM   64  C42 UNL     1     -14.632  -1.587  -0.287  1.00  0.00           C  
HETATM   65  O13 UNL     1     -13.627  -0.952  -1.016  1.00  0.00           O  
HETATM   66  C43 UNL     1     -14.164  -2.999   0.010  1.00  0.00           C  
HETATM   67  O14 UNL     1     -15.338  -3.738   0.280  1.00  0.00           O  
HETATM   68  P3  UNL     1     -15.466  -5.101  -0.693  1.00  0.00           P  
HETATM   69  O15 UNL     1     -16.498  -6.014  -0.053  1.00  0.00           O  
HETATM   70  O16 UNL     1     -13.963  -5.832  -0.836  1.00  0.00           O  
HETATM   71  O17 UNL     1     -15.973  -4.604  -2.230  1.00  0.00           O  
HETATM   72  H1  UNL     1      19.045  -3.146   1.565  1.00  0.00           H  
HETATM   73  H2  UNL     1      19.058  -4.443   0.329  1.00  0.00           H  
HETATM   74  H3  UNL     1      17.707  -3.266   0.306  1.00  0.00           H  
HETATM   75  H4  UNL     1      20.092  -3.253  -1.194  1.00  0.00           H  
HETATM   76  H5  UNL     1      20.451  -2.093   0.147  1.00  0.00           H  
HETATM   77  H6  UNL     1      18.170  -1.882  -1.886  1.00  0.00           H  
HETATM   78  H7  UNL     1      19.690  -1.001  -1.935  1.00  0.00           H  
HETATM   79  H8  UNL     1      19.280   0.170   0.139  1.00  0.00           H  
HETATM   80  H9  UNL     1      18.065   0.539  -1.100  1.00  0.00           H  
HETATM   81  H10 UNL     1      16.563  -1.205   0.177  1.00  0.00           H  
HETATM   82  H11 UNL     1      17.823  -1.198   1.402  1.00  0.00           H  
HETATM   83  H12 UNL     1      17.722   1.223   1.775  1.00  0.00           H  
HETATM   84  H13 UNL     1      15.529   2.195   1.638  1.00  0.00           H  
HETATM   85  H14 UNL     1      15.075  -0.282  -0.231  1.00  0.00           H  
HETATM   86  H15 UNL     1      13.907   0.158   1.004  1.00  0.00           H  
HETATM   87  H16 UNL     1      14.985   1.868  -1.429  1.00  0.00           H  
HETATM   88  H17 UNL     1      12.900   2.853  -1.565  1.00  0.00           H  
HETATM   89  H18 UNL     1      11.809   3.051   0.629  1.00  0.00           H  
HETATM   90  H19 UNL     1      10.969   1.999  -0.457  1.00  0.00           H  
HETATM   91  H20 UNL     1      12.527   1.423   2.229  1.00  0.00           H  
HETATM   92  H21 UNL     1      11.270  -0.433   2.581  1.00  0.00           H  
HETATM   93  H22 UNL     1      10.526  -1.683   0.509  1.00  0.00           H  
HETATM   94  H23 UNL     1       9.241  -0.806   1.285  1.00  0.00           H  
HETATM   95  H24 UNL     1      10.760  -0.078  -1.420  1.00  0.00           H  
HETATM   96  H25 UNL     1       8.629   0.742  -2.052  1.00  0.00           H  
HETATM   97  H26 UNL     1       7.233   1.514  -0.062  1.00  0.00           H  
HETATM   98  H27 UNL     1       7.700   0.126   0.884  1.00  0.00           H  
HETATM   99  H28 UNL     1       6.705  -1.446  -0.943  1.00  0.00           H  
HETATM  100  H29 UNL     1       4.621  -0.598  -1.628  1.00  0.00           H  
HETATM  101  H30 UNL     1       5.653   2.233  -0.659  1.00  0.00           H  
HETATM  102  H31 UNL     1       4.670   1.881  -2.067  1.00  0.00           H  
HETATM  103  H32 UNL     1       3.917   1.242   0.872  1.00  0.00           H  
HETATM  104  H33 UNL     1       3.430   2.695  -0.095  1.00  0.00           H  
HETATM  105  H34 UNL     1       2.644   3.843  -1.557  1.00  0.00           H  
HETATM  106  H35 UNL     1       1.016   4.035  -2.382  1.00  0.00           H  
HETATM  107  H36 UNL     1       1.067   4.946  -0.001  1.00  0.00           H  
HETATM  108  H37 UNL     1       1.385   3.282   0.565  1.00  0.00           H  
HETATM  109  H38 UNL     1      -3.090   3.530  -0.452  1.00  0.00           H  
HETATM  110  H39 UNL     1       0.328   1.639   1.169  1.00  0.00           H  
HETATM  111  H40 UNL     1      -1.256   1.742   1.949  1.00  0.00           H  
HETATM  112  H41 UNL     1      -0.621   0.004  -0.521  1.00  0.00           H  
HETATM  113  H42 UNL     1      -0.846  -0.508   1.218  1.00  0.00           H  
HETATM  114  H43 UNL     1      -1.978   0.818  -2.379  1.00  0.00           H  
HETATM  115  H44 UNL     1      -4.914  -0.907  -1.401  1.00  0.00           H  
HETATM  116  H45 UNL     1      -4.347   1.430  -2.245  1.00  0.00           H  
HETATM  117  H46 UNL     1      -5.944   1.471   1.922  1.00  0.00           H  
HETATM  118  H47 UNL     1      -4.134   1.232   1.724  1.00  0.00           H  
HETATM  119  H48 UNL     1      -5.119   2.168   0.528  1.00  0.00           H  
HETATM  120  H49 UNL     1      -4.819  -1.971   0.562  1.00  0.00           H  
HETATM  121  H50 UNL     1      -4.480  -1.026   2.072  1.00  0.00           H  
HETATM  122  H51 UNL     1      -6.175  -1.508   1.660  1.00  0.00           H  
HETATM  123  H52 UNL     1      -7.494   0.098   0.961  1.00  0.00           H  
HETATM  124  H53 UNL     1      -7.087   1.030  -0.545  1.00  0.00           H  
HETATM  125  H54 UNL     1      -9.496  -0.131   0.681  1.00  0.00           H  
HETATM  126  H55 UNL     1      -8.797  -2.811   2.394  1.00  0.00           H  
HETATM  127  H56 UNL     1     -11.737  -1.604   0.666  1.00  0.00           H  
HETATM  128  H57 UNL     1     -11.555  -2.487   2.198  1.00  0.00           H  
HETATM  129  H58 UNL     1     -13.576  -3.733   1.921  1.00  0.00           H  
HETATM  130  H59 UNL     1     -15.748  -0.909   1.370  1.00  0.00           H  
HETATM  131  H60 UNL     1     -12.809   0.457   2.773  1.00  0.00           H  
HETATM  132  H61 UNL     1     -11.864   4.837  -0.333  1.00  0.00           H  
HETATM  133  H62 UNL     1     -13.292   5.566   0.444  1.00  0.00           H  
HETATM  134  H63 UNL     1     -15.755   2.505  -2.684  1.00  0.00           H  
HETATM  135  H64 UNL     1     -15.598  -1.577  -0.827  1.00  0.00           H  
HETATM  136  H65 UNL     1     -13.074  -1.591  -1.531  1.00  0.00           H  
HETATM  137  H66 UNL     1     -13.561  -3.449  -0.784  1.00  0.00           H  
HETATM  138  H67 UNL     1     -13.444  -5.780   0.003  1.00  0.00           H  
HETATM  139  H68 UNL     1     -15.985  -5.441  -2.793  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3   75   76
CONECT    3    4   77   78
CONECT    4    5   79   80
CONECT    5    6   81   82
CONECT    6    7    7   83
CONECT    7    8   84
CONECT    8    9   85   86
CONECT    9   10   10   87
CONECT   10   11   88
CONECT   11   12   89   90
CONECT   12   13   13   91
CONECT   13   14   92
CONECT   14   15   93   94
CONECT   15   16   16   95
CONECT   16   17   96
CONECT   17   18   97   98
CONECT   18   19   19   99
CONECT   19   20  100
CONECT   20   21  101  102
CONECT   21   22  103  104
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26  105  106
CONECT   26   27  107  108
CONECT   27   28   28
CONECT   28   29   30
CONECT   29  109
CONECT   30   31  110  111
CONECT   31   32  112  113
CONECT   32   33   33
CONECT   33   34   35
CONECT   34  114
CONECT   35   36   37  115
CONECT   36  116
CONECT   37   38   39   40
CONECT   38  117  118  119
CONECT   39  120  121  122
CONECT   40   41  123  124
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  125
CONECT   45   46
CONECT   46   47   47   48   49
CONECT   48  126
CONECT   49   50
CONECT   50   51  127  128
CONECT   51   52   66  129
CONECT   52   53
CONECT   53   54   64  130
CONECT   54   55   63
CONECT   55   56   56  131
CONECT   56   57
CONECT   57   58   58   63
CONECT   58   59   60
CONECT   59  132  133
CONECT   60   61   61
CONECT   61   62  134
CONECT   62   63   63
CONECT   64   65   66  135
CONECT   65  136
CONECT   66   67  137
CONECT   67   68
CONECT   68   69   69   70   71
CONECT   70  138
CONECT   71  139
END
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SMILES for HMDB0062234 (4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-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])CCC(=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 HMDB0062234 (4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA)

InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36?,37?,38+,42-/m1/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC43H68N7O17P3S
Average Molecular Weight1080.03
Monoisotopic Molecular Weight1079.360525926
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)-N-[2-({2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic 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]-N-[2-({2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic 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])CCC(=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/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36?,37?,38+,42-/m1/s1
InChI KeyQKBTYZDPVNTERQ-XRUDLNQTSA-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
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.25 g/lALOGPS
LogP3.84ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.11ALOGPS
logP1.72ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)6.43ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area370.61 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity270.88 m³·mol⁻¹ChemAxon
Polarizability105.82 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]-323.77530932474
DeepCCS[M+Na]+298.08530932474
AllCCS[M+H]+310.732859911
AllCCS[M+H-H2O]+311.232859911
AllCCS[M+NH4]+310.232859911
AllCCS[M+Na]+310.132859911
AllCCS[M-H]-325.032859911
AllCCS[M+Na-2H]-331.232859911
AllCCS[M+HCOO]-338.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA 10V, Positive-QTOFsplash10-000i-4905410200-f8c6f41fbc8a743def752017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA 20V, Positive-QTOFsplash10-000i-1907320000-b637e1ab98593de047122017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA 40V, Positive-QTOFsplash10-000i-1902200000-afa28a7a399d0f4bc7b72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA 10V, Negative-QTOFsplash10-02e9-9714241500-2ebcd0cd14f1c3dd8f922017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA 20V, Negative-QTOFsplash10-001i-4901120100-6dbeb9bbb47b9a8c323a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA 40V, Negative-QTOFsplash10-057i-5900000000-3b3e4da4f59f414e84862017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA 10V, Negative-QTOFsplash10-004i-9000000000-53f4c03f492a5982a0012021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA 20V, Negative-QTOFsplash10-004i-9001102100-7a704efc0596639176d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA 40V, Negative-QTOFsplash10-004r-9000201200-93914ccddce12b2804912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA 10V, Positive-QTOFsplash10-001i-9000000001-1a6bf63f82c074e4fe5e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA 20V, Positive-QTOFsplash10-0m31-8100100309-942ba33005bc0c46642c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA 40V, Positive-QTOFsplash10-00di-0000390000-99b9fa1a32ccd1f484842021-09-22Wishart 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 Compound52922031
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.