Hmdb loader

Showing metabocard for 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA (HMDB0062235)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:36:00 UTC
Update Date2022-03-07 03:17:50 UTC
HMDB IDHMDB0062235
Secondary Accession Numbers
  • HMDB62235
Metabolite Identification
Common Name4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA
Description4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-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,19Z-docosahexaenoyl-CoA is considered to be practically insoluble (in water) and acidic. 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA is a fatty ester lipid molecule
Structure
Data?1563866284
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062235 (4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA)


  Mrv1652307201902252D          

 88 90  0  0  1  0            999 V2000
    3.4540    6.1352    0.0000 H   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
    4.1684    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829    6.9602    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
    2.0250    6.9602    0.0000 H   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
    2.0250    8.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    8.1977    0.0000 H   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
   13.8691   19.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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 30 31  1  0  0  0  0
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 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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M  END
Download

3D MOL for HMDB0062235 (4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA)

HMDB0062235
     RDKit          3D
4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA
137139  0  0  0  0  0  0  0  0999 V2000
   20.3062    1.1008    1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -0.0240    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9909   -0.9006    2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7358   -1.1780    2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6282   -0.5886    1.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8061   -1.6286    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5120   -1.7844    1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7389   -0.9863    2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6415   -0.1325    1.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2087    0.1137    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7348   -0.4153   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6514   -1.1998   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -0.9712   -2.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6616    0.0598   -3.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8746    1.1684   -3.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6559    1.4928   -3.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6925    0.8163   -2.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2616    1.8511   -1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0157    2.2340   -1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715    1.7185   -2.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    1.0589   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    2.0455   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204    3.2326   -0.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    1.5404    0.1532 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -0.2221   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -0.5993    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    0.2175    0.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    1.2795    0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012    1.7266    1.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7451    1.3186   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524   -0.0178   -0.7790 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9984    0.2620   -2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458   -1.9224   -0.8869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8959   -2.6468   -2.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977   -2.0353    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173   -1.3412    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9180   -3.5288    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1311   -1.6483   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2189   -0.3470   -0.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7429   -0.0012   -1.5686 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3314   -1.2408   -2.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6659    1.2390   -2.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7425    0.5210   -0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0135   -0.5517   -0.1290 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.6230   -1.7175    0.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5228   -1.1674   -1.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3366    0.2378    0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0099    1.5461    0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3083    2.1350    1.5566 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.2104    2.1128    0.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3365    1.4354    0.8553 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.9179    0.8183   -0.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2120    1.4605   -1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7352    0.6086   -2.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7838   -0.6019   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2204   -1.8094   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7334   -1.8974   -3.5931 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1318   -2.8661   -1.4539 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6347   -2.7593   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0062235 (4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA)


  Mrv1652307201902252D          

 88 90  0  0  1  0            999 V2000
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   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
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  2  0  0  0  0
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 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
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 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>
HMDB0062235

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC)=C(/[H])C\C([H])=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/C43H66N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,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)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36?,37?,38+,42-/m1/s1

> <INCHI_KEY>
MENFZXMQSYYVRK-KHUYXGPVSA-N

> <FORMULA>
C43H66N7O17P3S

> <MOLECULAR_WEIGHT>
1078.01

> <EXACT_MASS>
1077.344875861

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
105.5701775467631

> <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,19Z)-docosa-4,7,10,13,16,19-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
1.356559384487537

> <ALOGPS_LOGS>
-4.19

> <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>
271.99690000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e-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,19Z)-docosa-4,7,10,13,16,19-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062235 (4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA)

HMDB0062235
     RDKit          3D
4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA
137139  0  0  0  0  0  0  0  0999 V2000
   20.3062    1.1008    1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -0.0240    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9909   -0.9006    2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7358   -1.1780    2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6282   -0.5886    1.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8061   -1.6286    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5120   -1.7844    1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7389   -0.9863    2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6415   -0.1325    1.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2087    0.1137    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7348   -0.4153   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6514   -1.1998   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -0.9712   -2.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6616    0.0598   -3.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8746    1.1684   -3.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6559    1.4928   -3.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6925    0.8163   -2.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2616    1.8511   -1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0157    2.2340   -1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715    1.7185   -2.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    1.0589   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    2.0455   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204    3.2326   -0.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    1.5404    0.1532 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -0.2221   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -0.5993    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    0.2175    0.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    1.2795    0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012    1.7266    1.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    2.0163    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    1.3186   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524   -0.0178   -0.7790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497   -0.5521   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984    0.2620   -2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458   -1.9224   -0.8869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8959   -2.6468   -2.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977   -2.0353    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173   -1.3412    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9180   -3.5288    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1311   -1.6483   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2189   -0.3470   -0.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7429   -0.0012   -1.5686 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3314   -1.2408   -2.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6659    1.2390   -2.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7425    0.5210   -0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0135   -0.5517   -0.1290 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.6230   -1.7175    0.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5228   -1.1674   -1.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3366    0.2378    0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0099    1.5461    0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3083    2.1350    1.5566 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.2104    2.1128    0.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3365    1.4354    0.8553 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.9179    0.8183   -0.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2120    1.4605   -1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7352    0.6086   -2.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7838   -0.6019   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2204   -1.8094   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7334   -1.8974   -3.5931 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1318   -2.8661   -1.4539 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6347   -2.7593   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2151   -1.5609    0.2346 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2667   -0.4607   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9129    0.4356    1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9522    0.1957    2.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8272    1.2446    2.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2779    1.7991    3.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5813    1.2672    5.1736 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.5286    0.1991    4.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8092    0.5432    6.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9608    2.5327    6.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7073    0.7342    2.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1820    1.3521    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560    2.0050    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2157   -0.6211    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7597    0.3858    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7608   -1.3993    2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4928   -1.8576    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0791    0.0864    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0064    0.0475    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2803   -2.3285    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0065   -2.6542    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4277   -0.4269    2.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2931   -1.7939    2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1061    0.3795    2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3361    0.8076    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0026    0.5005   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6542   -0.9492   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2345   -2.0134   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4105   -1.6729   -2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720   -0.4526   -4.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6631    0.4683   -3.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4393    1.8664   -4.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2640    2.4105   -4.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0896   -0.0585   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8903    0.4241   -3.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814    2.2827   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    2.9855   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599    1.1310   -3.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    2.6827   -3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430    0.3001   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    0.5105   -2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -0.7564    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -0.4235   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853   -0.4476    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291   -1.6705    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    1.8694    2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    3.0579   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816    1.9987    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    1.3056   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282    1.8864   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708   -0.0568   -2.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525   -2.4159   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298   -2.8004   -2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280   -1.0239    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014   -2.0166    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639   -0.4664    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7351   -3.6075    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712   -3.9212    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914   -4.0344   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3457   -2.3906   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9285   -1.8926    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3815    2.0753   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0590   -0.4467   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2365    1.4350    1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6413    2.1521    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1577    3.1872    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0576    2.1434    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0740    2.5094   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1685   -1.0477   -4.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7040   -2.7600   -4.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5867   -3.6525    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4765   -0.4698    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9982   -0.7466    3.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0318    0.5055    2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1675    1.1766    6.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8741    3.3567    5.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  4 78  1  0
  5 79  1  0
  5 80  1  0
  6 81  1  0
  7 82  1  0
  8 83  1  0
  8 84  1  0
  9 85  1  0
 10 86  1  0
 11 87  1  0
 11 88  1  0
 12 89  1  0
 13 90  1  0
 14 91  1  0
 14 92  1  0
 15 93  1  0
 16 94  1  0
 17 95  1  0
 17 96  1  0
 18 97  1  0
 19 98  1  0
 20 99  1  0
 20100  1  0
 21101  1  0
 21102  1  0
 25103  1  0
 25104  1  0
 26105  1  0
 26106  1  0
 29107  1  0
 30108  1  0
 30109  1  0
 31110  1  0
 31111  1  0
 34112  1  0
 35113  1  1
 36114  1  0
 38115  1  0
 38116  1  0
 38117  1  0
 39118  1  0
 39119  1  0
 39120  1  0
 40121  1  0
 40122  1  0
 44123  1  0
 48124  1  0
 50125  1  0
 50126  1  0
 51127  1  1
 53128  1  1
 55129  1  0
 59130  1  0
 59131  1  0
 61132  1  0
 64133  1  0
 65134  1  0
 66135  1  0
 70136  1  0
 71137  1  0
M  END
Download

PDB for HMDB0062235 (4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA)

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  H   UNK     0       6.447  11.452   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       6.447  12.992   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.781  13.762   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.115  12.992   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.114  13.762   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       3.780  12.992   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       5.114  15.302   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.780  16.072   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       2.446  15.302   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       3.780  17.612   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       2.446  18.382   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       5.114  18.382   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.114  19.922   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       3.780  20.692   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       6.447  20.692   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       6.447  22.232   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       7.781  19.922   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.115  20.692   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      10.448  19.922   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       9.115  22.232   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      10.448  23.002   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       7.781  23.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.781  24.542   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       6.447  25.312   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       9.115  25.312   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       9.115  26.852   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0      10.448  24.542   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.782  25.312   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      11.782  26.852   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      13.116  24.542   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      14.449  25.312   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0      13.116  23.002   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.449  22.232   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.449  20.692   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.116  19.922   0.000  0.00  0.00           O+0
HETATM   36  S   UNK     0      15.783  19.922   0.000  0.00  0.00           S+0
HETATM   37  C   UNK     0      17.117  20.692   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.117  22.232   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      18.451  23.002   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      18.451  24.542   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      17.117  25.312   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      19.784  25.312   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.784  26.852   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      21.118  27.622   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      21.118  29.162   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      19.784  29.932   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      22.452  29.932   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0      22.452  28.392   0.000  0.00  0.00           H+0
HETATM   49  O   UNK     0      23.785  29.162   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      22.452  31.472   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.912  31.472   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      23.992  31.472   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.452  33.012   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      23.785  33.782   0.000  0.00  0.00           O+0
HETATM   55  P   UNK     0      23.785  35.322   0.000  0.00  0.00           P+0
HETATM   56  O   UNK     0      22.245  35.322   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      25.325  35.322   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      23.785  36.862   0.000  0.00  0.00           O+0
HETATM   59  P   UNK     0      25.119  37.632   0.000  0.00  0.00           P+0
HETATM   60  O   UNK     0      24.349  38.966   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      25.889  36.299   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      26.453  38.402   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      26.453  39.942   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      27.786  40.712   0.000  0.00  0.00           C+0
HETATM   65  H   UNK     0      26.495  41.551   0.000  0.00  0.00           H+0
HETATM   66  O   UNK     0      29.193  40.086   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      30.224  41.231   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0      31.062  42.522   0.000  0.00  0.00           H+0
HETATM   69  N   UNK     0      31.755  41.069   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0      32.786  42.214   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0      34.192  41.588   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0      34.032  40.056   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      35.062  38.912   0.000  0.00  0.00           C+0
HETATM   74  N   UNK     0      36.568  39.232   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0      34.586  37.447   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0      33.080  37.127   0.000  0.00  0.00           C+0
HETATM   77  N   UNK     0      32.049  38.271   0.000  0.00  0.00           N+0
HETATM   78  C   UNK     0      32.525  39.736   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      29.454  42.564   0.000  0.00  0.00           C+0
HETATM   80  H   UNK     0      28.484  43.761   0.000  0.00  0.00           H+0
HETATM   81  O   UNK     0      30.080  43.971   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      27.947  42.244   0.000  0.00  0.00           C+0
HETATM   83  H   UNK     0      29.092  41.214   0.000  0.00  0.00           H+0
HETATM   84  O   UNK     0      26.803  43.274   0.000  0.00  0.00           O+0
HETATM   85  P   UNK     0      27.123  44.781   0.000  0.00  0.00           P+0
HETATM   86  O   UNK     0      27.443  46.287   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      25.617  45.101   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      28.629  44.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   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 HMDB0062235 (4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA)

COMPND    HMDB0062235
HETATM    1  C1  UNL     1      20.306   1.101   1.797  1.00  0.00           C  
HETATM    2  C2  UNL     1      19.490  -0.024   1.128  1.00  0.00           C  
HETATM    3  C3  UNL     1      18.991  -0.901   2.181  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.736  -1.178   2.467  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.628  -0.589   1.697  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.806  -1.629   1.056  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.512  -1.784   1.295  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.739  -0.986   2.192  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.642  -0.133   1.792  1.00  0.00           C  
HETATM   10  C10 UNL     1      12.209   0.114   0.611  1.00  0.00           C  
HETATM   11  C11 UNL     1      12.735  -0.415  -0.643  1.00  0.00           C  
HETATM   12  C12 UNL     1      11.651  -1.200  -1.308  1.00  0.00           C  
HETATM   13  C13 UNL     1      11.189  -0.971  -2.518  1.00  0.00           C  
HETATM   14  C14 UNL     1      11.662   0.060  -3.374  1.00  0.00           C  
HETATM   15  C15 UNL     1      10.875   1.168  -3.853  1.00  0.00           C  
HETATM   16  C16 UNL     1       9.656   1.493  -3.607  1.00  0.00           C  
HETATM   17  C17 UNL     1       8.692   0.816  -2.741  1.00  0.00           C  
HETATM   18  C18 UNL     1       8.262   1.851  -1.731  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.016   2.234  -1.681  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.971   1.718  -2.565  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.875   1.059  -1.752  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.220   2.046  -0.893  1.00  0.00           C  
HETATM   23  O1  UNL     1       4.520   3.233  -0.809  1.00  0.00           O  
HETATM   24  S1  UNL     1       2.846   1.540   0.153  1.00  0.00           S  
HETATM   25  C23 UNL     1       2.546  -0.222  -0.133  1.00  0.00           C  
HETATM   26  C24 UNL     1       1.332  -0.599   0.704  1.00  0.00           C  
HETATM   27  N1  UNL     1       0.246   0.217   0.224  1.00  0.00           N  
HETATM   28  C25 UNL     1      -0.197   1.279   0.765  1.00  0.00           C  
HETATM   29  O2  UNL     1       0.401   1.727   1.935  1.00  0.00           O  
HETATM   30  C26 UNL     1      -1.325   2.016   0.154  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.745   1.319  -1.117  1.00  0.00           C  
HETATM   32  N2  UNL     1      -2.152  -0.018  -0.779  1.00  0.00           N  
HETATM   33  C28 UNL     1      -3.250  -0.552  -1.248  1.00  0.00           C  
HETATM   34  O3  UNL     1      -3.998   0.262  -2.098  1.00  0.00           O  
HETATM   35  C29 UNL     1      -3.646  -1.922  -0.887  1.00  0.00           C  
HETATM   36  O4  UNL     1      -3.896  -2.647  -2.056  1.00  0.00           O  
HETATM   37  C30 UNL     1      -4.798  -2.035   0.042  1.00  0.00           C  
HETATM   38  C31 UNL     1      -4.517  -1.341   1.365  1.00  0.00           C  
HETATM   39  C32 UNL     1      -4.918  -3.529   0.404  1.00  0.00           C  
HETATM   40  C33 UNL     1      -6.131  -1.648  -0.522  1.00  0.00           C  
HETATM   41  O5  UNL     1      -6.219  -0.347  -0.955  1.00  0.00           O  
HETATM   42  P1  UNL     1      -7.743  -0.001  -1.569  1.00  0.00           P  
HETATM   43  O6  UNL     1      -8.331  -1.241  -2.193  1.00  0.00           O  
HETATM   44  O7  UNL     1      -7.666   1.239  -2.738  1.00  0.00           O  
HETATM   45  O8  UNL     1      -8.743   0.521  -0.335  1.00  0.00           O  
HETATM   46  P2  UNL     1     -10.014  -0.552  -0.129  1.00  0.00           P  
HETATM   47  O9  UNL     1      -9.623  -1.717   0.766  1.00  0.00           O  
HETATM   48  O10 UNL     1     -10.523  -1.167  -1.640  1.00  0.00           O  
HETATM   49  O11 UNL     1     -11.337   0.238   0.540  1.00  0.00           O  
HETATM   50  C34 UNL     1     -11.010   1.546   0.968  1.00  0.00           C  
HETATM   51  C35 UNL     1     -12.308   2.135   1.557  1.00  0.00           C  
HETATM   52  O12 UNL     1     -13.210   2.113   0.516  1.00  0.00           O  
HETATM   53  C36 UNL     1     -14.337   1.435   0.855  1.00  0.00           C  
HETATM   54  N3  UNL     1     -14.918   0.818  -0.311  1.00  0.00           N  
HETATM   55  C37 UNL     1     -15.212   1.460  -1.444  1.00  0.00           C  
HETATM   56  N4  UNL     1     -15.735   0.609  -2.349  1.00  0.00           N  
HETATM   57  C38 UNL     1     -15.784  -0.602  -1.802  1.00  0.00           C  
HETATM   58  C39 UNL     1     -16.220  -1.809  -2.279  1.00  0.00           C  
HETATM   59  N5  UNL     1     -16.733  -1.897  -3.593  1.00  0.00           N  
HETATM   60  N6  UNL     1     -16.132  -2.866  -1.454  1.00  0.00           N  
HETATM   61  C40 UNL     1     -15.635  -2.759  -0.202  1.00  0.00           C  
HETATM   62  N7  UNL     1     -15.215  -1.561   0.235  1.00  0.00           N  
HETATM   63  C41 UNL     1     -15.267  -0.461  -0.517  1.00  0.00           C  
HETATM   64  C42 UNL     1     -13.913   0.436   1.886  1.00  0.00           C  
HETATM   65  O13 UNL     1     -14.952   0.196   2.749  1.00  0.00           O  
HETATM   66  C43 UNL     1     -12.827   1.245   2.614  1.00  0.00           C  
HETATM   67  O14 UNL     1     -13.278   1.799   3.761  1.00  0.00           O  
HETATM   68  P3  UNL     1     -12.581   1.267   5.174  1.00  0.00           P  
HETATM   69  O15 UNL     1     -11.529   0.199   4.969  1.00  0.00           O  
HETATM   70  O16 UNL     1     -13.809   0.543   6.111  1.00  0.00           O  
HETATM   71  O17 UNL     1     -11.961   2.533   6.115  1.00  0.00           O  
HETATM   72  H1  UNL     1      20.707   0.734   2.764  1.00  0.00           H  
HETATM   73  H2  UNL     1      21.182   1.352   1.163  1.00  0.00           H  
HETATM   74  H3  UNL     1      19.656   2.005   1.934  1.00  0.00           H  
HETATM   75  H4  UNL     1      20.216  -0.621   0.480  1.00  0.00           H  
HETATM   76  H5  UNL     1      18.760   0.386   0.442  1.00  0.00           H  
HETATM   77  H6  UNL     1      19.761  -1.399   2.824  1.00  0.00           H  
HETATM   78  H7  UNL     1      17.493  -1.858   3.289  1.00  0.00           H  
HETATM   79  H8  UNL     1      16.079   0.086   2.371  1.00  0.00           H  
HETATM   80  H9  UNL     1      17.006   0.047   0.858  1.00  0.00           H  
HETATM   81  H10 UNL     1      16.280  -2.329   0.332  1.00  0.00           H  
HETATM   82  H11 UNL     1      14.006  -2.654   0.761  1.00  0.00           H  
HETATM   83  H12 UNL     1      14.428  -0.427   2.910  1.00  0.00           H  
HETATM   84  H13 UNL     1      13.293  -1.794   2.952  1.00  0.00           H  
HETATM   85  H14 UNL     1      12.106   0.380   2.682  1.00  0.00           H  
HETATM   86  H15 UNL     1      11.336   0.808   0.531  1.00  0.00           H  
HETATM   87  H16 UNL     1      13.003   0.500  -1.303  1.00  0.00           H  
HETATM   88  H17 UNL     1      13.654  -0.949  -0.606  1.00  0.00           H  
HETATM   89  H18 UNL     1      11.234  -2.013  -0.725  1.00  0.00           H  
HETATM   90  H19 UNL     1      10.411  -1.673  -2.876  1.00  0.00           H  
HETATM   91  H20 UNL     1      12.072  -0.453  -4.380  1.00  0.00           H  
HETATM   92  H21 UNL     1      12.663   0.468  -3.030  1.00  0.00           H  
HETATM   93  H22 UNL     1      11.439   1.866  -4.570  1.00  0.00           H  
HETATM   94  H23 UNL     1       9.264   2.410  -4.109  1.00  0.00           H  
HETATM   95  H24 UNL     1       9.090  -0.059  -2.177  1.00  0.00           H  
HETATM   96  H25 UNL     1       7.890   0.424  -3.362  1.00  0.00           H  
HETATM   97  H26 UNL     1       8.981   2.283  -1.041  1.00  0.00           H  
HETATM   98  H27 UNL     1       6.728   2.986  -0.942  1.00  0.00           H  
HETATM   99  H28 UNL     1       6.260   1.131  -3.430  1.00  0.00           H  
HETATM  100  H29 UNL     1       5.517   2.683  -3.036  1.00  0.00           H  
HETATM  101  H30 UNL     1       5.343   0.300  -1.079  1.00  0.00           H  
HETATM  102  H31 UNL     1       4.159   0.511  -2.407  1.00  0.00           H  
HETATM  103  H32 UNL     1       3.457  -0.756   0.178  1.00  0.00           H  
HETATM  104  H33 UNL     1       2.329  -0.424  -1.223  1.00  0.00           H  
HETATM  105  H34 UNL     1       1.585  -0.448   1.757  1.00  0.00           H  
HETATM  106  H35 UNL     1       1.129  -1.670   0.512  1.00  0.00           H  
HETATM  107  H36 UNL     1      -0.111   1.869   2.791  1.00  0.00           H  
HETATM  108  H37 UNL     1      -1.063   3.058  -0.128  1.00  0.00           H  
HETATM  109  H38 UNL     1      -2.182   1.999   0.889  1.00  0.00           H  
HETATM  110  H39 UNL     1      -0.817   1.306  -1.765  1.00  0.00           H  
HETATM  111  H40 UNL     1      -2.528   1.886  -1.669  1.00  0.00           H  
HETATM  112  H41 UNL     1      -4.371  -0.057  -2.991  1.00  0.00           H  
HETATM  113  H42 UNL     1      -2.753  -2.416  -0.390  1.00  0.00           H  
HETATM  114  H43 UNL     1      -3.030  -2.800  -2.536  1.00  0.00           H  
HETATM  115  H44 UNL     1      -5.428  -1.024   1.881  1.00  0.00           H  
HETATM  116  H45 UNL     1      -3.901  -2.017   1.996  1.00  0.00           H  
HETATM  117  H46 UNL     1      -3.864  -0.466   1.099  1.00  0.00           H  
HETATM  118  H47 UNL     1      -5.735  -3.608   1.166  1.00  0.00           H  
HETATM  119  H48 UNL     1      -3.971  -3.921   0.800  1.00  0.00           H  
HETATM  120  H49 UNL     1      -5.291  -4.034  -0.495  1.00  0.00           H  
HETATM  121  H50 UNL     1      -6.346  -2.391  -1.349  1.00  0.00           H  
HETATM  122  H51 UNL     1      -6.929  -1.893   0.241  1.00  0.00           H  
HETATM  123  H52 UNL     1      -7.382   2.075  -2.250  1.00  0.00           H  
HETATM  124  H53 UNL     1     -11.059  -0.447  -2.066  1.00  0.00           H  
HETATM  125  H54 UNL     1     -10.236   1.435   1.724  1.00  0.00           H  
HETATM  126  H55 UNL     1     -10.641   2.152   0.141  1.00  0.00           H  
HETATM  127  H56 UNL     1     -12.158   3.187   1.850  1.00  0.00           H  
HETATM  128  H57 UNL     1     -15.058   2.143   1.316  1.00  0.00           H  
HETATM  129  H58 UNL     1     -15.074   2.509  -1.666  1.00  0.00           H  
HETATM  130  H59 UNL     1     -17.168  -1.048  -4.008  1.00  0.00           H  
HETATM  131  H60 UNL     1     -16.704  -2.760  -4.175  1.00  0.00           H  
HETATM  132  H61 UNL     1     -15.587  -3.652   0.420  1.00  0.00           H  
HETATM  133  H62 UNL     1     -13.477  -0.470   1.432  1.00  0.00           H  
HETATM  134  H63 UNL     1     -14.998  -0.747   3.063  1.00  0.00           H  
HETATM  135  H64 UNL     1     -12.032   0.505   2.885  1.00  0.00           H  
HETATM  136  H65 UNL     1     -14.168   1.177   6.785  1.00  0.00           H  
HETATM  137  H66 UNL     1     -11.874   3.357   5.605  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3   75   76
CONECT    3    4    4   77
CONECT    4    5   78
CONECT    5    6   79   80
CONECT    6    7    7   81
CONECT    7    8   82
CONECT    8    9   83   84
CONECT    9   10   10   85
CONECT   10   11   86
CONECT   11   12   87   88
CONECT   12   13   13   89
CONECT   13   14   90
CONECT   14   15   91   92
CONECT   15   16   16   93
CONECT   16   17   94
CONECT   17   18   95   96
CONECT   18   19   19   97
CONECT   19   20   98
CONECT   20   21   99  100
CONECT   21   22  101  102
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26  103  104
CONECT   26   27  105  106
CONECT   27   28   28
CONECT   28   29   30
CONECT   29  107
CONECT   30   31  108  109
CONECT   31   32  110  111
CONECT   32   33   33
CONECT   33   34   35
CONECT   34  112
CONECT   35   36   37  113
CONECT   36  114
CONECT   37   38   39   40
CONECT   38  115  116  117
CONECT   39  118  119  120
CONECT   40   41  121  122
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  123
CONECT   45   46
CONECT   46   47   47   48   49
CONECT   48  124
CONECT   49   50
CONECT   50   51  125  126
CONECT   51   52   66  127
CONECT   52   53
CONECT   53   54   64  128
CONECT   54   55   63
CONECT   55   56   56  129
CONECT   56   57
CONECT   57   58   58   63
CONECT   58   59   60
CONECT   59  130  131
CONECT   60   61   61
CONECT   61   62  132
CONECT   62   63   63
CONECT   64   65   66  133
CONECT   65  134
CONECT   66   67  135
CONECT   67   68
CONECT   68   69   69   70   71
CONECT   70  136
CONECT   71  137
END
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SMILES for HMDB0062235 (4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA)

[H]\C(CC)=C(/[H])C\C([H])=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 HMDB0062235 (4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA)

InChI=1S/C43H66N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,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)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36?,37?,38+,42-/m1/s1
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View in JSmolView Stereo Labels
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)-N-[2-({2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidateGenerator
(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,19Z)-docosa-4,7,10,13,16,19-hexaenoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidateGenerator
(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,19Z)-docosa-4,7,10,13,16,19-hexaenoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acidGenerator
Chemical FormulaC43H66N7O17P3S
Average Molecular Weight1078.01
Monoisotopic Molecular Weight1077.344875861
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,19Z)-docosa-4,7,10,13,16,19-hexaenoylsulfanyl]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,19Z)-docosa-4,7,10,13,16,19-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CC)=C(/[H])C\C([H])=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/C43H66N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,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)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36?,37?,38+,42-/m1/s1
InChI KeyMENFZXMQSYYVRK-KHUYXGPVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain 2-enoyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Purine
  • Imidazopyrimidine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Alkyl phosphate
  • Imidolactam
  • Organic phosphoric acid derivative
  • N-substituted imidazole
  • Monosaccharide
  • Pyrimidine
  • Phosphoric acid ester
  • Oxolane
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organoheterocyclic compound
  • Azacycle
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Oxacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Primary amine
  • Alcohol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Amine
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.28 g/lALOGPS
LogP3.79ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.02ALOGPS
logP1.36ChemAxon
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 Count34ChemAxon
Refractivity272 m³·mol⁻¹ChemAxon
Polarizability105.57 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]-317.95630932474
DeepCCS[M+Na]+293.23830932474
AllCCS[M+H]+312.032859911
AllCCS[M+H-H2O]+312.432859911
AllCCS[M+NH4]+311.532859911
AllCCS[M+Na]+311.432859911
AllCCS[M-H]-327.032859911
AllCCS[M+Na-2H]-333.232859911
AllCCS[M+HCOO]-340.032859911

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,19Z-docosahexaenoyl-CoA 10V, Positive-QTOFsplash10-000i-4905410200-cd81b1c235bcaf937eb12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA 20V, Positive-QTOFsplash10-000i-2907220000-c29526293703f902f6502017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA 40V, Positive-QTOFsplash10-000i-1902100000-b5878f350c259f2dd1902017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA 10V, Negative-QTOFsplash10-0a7i-9714241500-b1ef98d9106d4048bb252017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA 20V, Negative-QTOFsplash10-003r-4901120100-b783be60d3db4568c4352017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA 40V, Negative-QTOFsplash10-057i-5900000000-ffeb2782b55f3c9367ea2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA 10V, Negative-QTOFsplash10-004i-9000000000-6e05a12d1a1d38a2547f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA 20V, Negative-QTOFsplash10-004i-9002202200-d01272fd5b18bc1cfa072021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA 40V, Negative-QTOFsplash10-056r-9000200200-ea02377a91417e4c46182021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA 10V, Positive-QTOFsplash10-004i-9000000001-8ffc4383ae6a2f246d182021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA 20V, Positive-QTOFsplash10-114i-6200100209-23ff60356d09f3d9de8d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA 40V, Positive-QTOFsplash10-00di-0000490000-e435c3024dc04b40aef22021-09-24Wishart 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 Compound52922037
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.