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Showing metabocard for trans-2,3-dehydropristanoyl-CoA (HMDB0062535)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 03:11:59 UTC
Update Date2022-03-07 03:17:56 UTC
HMDB IDHMDB0062535
Secondary Accession Numbers
  • HMDB62535
Metabolite Identification
Common Nametrans-2,3-dehydropristanoyl-CoA
Description(E)-2,3-didehydropristanoyl-CoA belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. Thus, (e)-2,3-didehydropristanoyl-CoA is considered to be a fatty ester lipid molecule. A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2,3-didehydropristanic acid (E)-2,3-didehydropristanoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563866325
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062535 (trans-2,3-dehydropristanoyl-CoA)


  Mrv1652303231704112D          

 76 78  0  0  1  0            999 V2000
   15.6071   -7.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6071   -7.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3216   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0361   -7.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7506   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0361   -6.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7506   -5.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4650   -7.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1795   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8940   -7.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6084   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8940   -6.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6084   -5.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3229   -7.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0374   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7518   -7.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4663   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1808   -7.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4663   -5.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8927   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8927   -5.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1782   -7.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1782   -7.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4637   -6.7094    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7493   -7.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0348   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3203   -7.1219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058   -5.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914   -7.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1769   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624   -7.1219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480   -5.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335   -7.1219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0335   -6.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190   -6.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335   -7.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085   -7.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -7.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335   -8.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190   -9.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190  -10.0094    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940  -10.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440  -10.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190  -10.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045  -11.2469    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920  -10.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170  -11.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901  -11.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901  -12.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756  -12.8969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1324  -12.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894  -13.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824  -13.8890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4585  -13.9321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468  -14.6426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593  -15.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073  -15.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536  -15.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000  -15.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137  -16.7907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325  -15.4853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188  -14.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724  -14.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399  -14.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699  -13.1745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5742  -12.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494  -13.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219  -12.5614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5935  -13.3684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504  -11.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635  -11.2024    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155  -11.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115  -10.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766  -10.6503    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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 19  1  0  0  0  0
  2 20  2  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
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 59 60  1  0  0  0  0
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 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
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 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  2  0  0  0  0
M  END
Download

3D MOL for HMDB0062535 (trans-2,3-dehydropristanoyl-CoA)

HMDB0062535
     RDKit          3D
trans-2,3-dehydropristanoyl-CoA
138140  0  0  0  0  0  0  0  0999 V2000
    6.2560   -4.3780    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479   -3.0678    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378   -2.1044    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -2.3952    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0918   -2.5854    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3675   -3.0150    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3364   -3.2628    1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0060   -1.8062   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2318   -2.2981   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0677   -1.3018   -1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8004   -0.3152   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7290   -0.9808    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1654    0.9313   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1892    1.7168    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6073    2.9966    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2523    3.9376   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5472    4.2342   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7986    5.2866    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589   -2.9739    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -4.1489    1.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -1.6319    2.0261 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    0.0110    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    0.2479    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    0.0049   -0.1750 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -0.2116   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   -0.3150    0.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497   -0.3962   -1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    0.2473   -1.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -0.2993   -1.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977   -1.0373   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483   -2.2495   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452   -0.7351   -0.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6274   -1.8618   -0.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989    0.3912   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202    1.6613   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462   -0.0656   -2.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7623    0.6493   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488    0.9966    0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5900    1.2718    0.6720 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1640    0.0177    1.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6996    2.5467    1.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4266    1.6561   -0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7120    0.6244   -0.9366 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.7257    1.2792   -1.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1835   -0.7813   -1.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5451    0.2150    0.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6959   -0.4872    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4455   -0.8760    1.3220 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7719    0.2655    1.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1413    0.4541    1.9196 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.4386    1.5029    0.9779 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0933    1.4752   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1353    2.7053   -0.7472 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4792    3.5183    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2091    4.8671    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6626    5.6229   -1.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5146    5.4219    1.0159 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0690    4.7291    2.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3451    3.3970    2.1405 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0304    2.7959    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7810   -0.8243    1.5722 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.2734   -1.5118    2.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6698   -1.6554    0.9758 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.6591   -2.9383    1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8332   -4.0565    0.2860 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.3003   -5.4180    0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4784   -4.2347   -0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9817   -3.5576   -1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -5.1547    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255   -4.2633   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152   -4.7402    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843   -1.1518    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356   -3.2594   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478   -1.4517   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7643   -3.2780    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0062535 (trans-2,3-dehydropristanoyl-CoA)


  Mrv1652303231704112D          

 76 78  0  0  1  0            999 V2000
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 52 70  1  0  0  0  0
 70 71  1  1  0  0  0
 70 72  1  1  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062535

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCC([H])(C)CCCC([H])(C)CCCC(C)C)=C(\C)C(=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)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H70N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h16,23-27,29,32-34,38,49-50H,8-15,17-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/b28-16+/t26?,27?,29-,32-,33-,34+,38-/m1/s1

> <INCHI_KEY>
WLOASZHRLIOYIA-TXRROMTDSA-N

> <FORMULA>
C40H70N7O17P3S

> <MOLECULAR_WEIGHT>
1046.01

> <EXACT_MASS>
1045.37617599

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
103.38909424478808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E)-2,6,10,14-tetramethylpentadec-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.277455077228268

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8917100846007253

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8202018683910159

> <JCHEM_PKA_STRONGEST_BASIC>
4.1617448794205965

> <JCHEM_POLAR_SURFACE_AREA>
370.60999999999996

> <JCHEM_REFRACTIVITY>
252.18650000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E)-2,6,10,14-tetramethylpentadec-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062535 (trans-2,3-dehydropristanoyl-CoA)

HMDB0062535
     RDKit          3D
trans-2,3-dehydropristanoyl-CoA
138140  0  0  0  0  0  0  0  0999 V2000
    6.2560   -4.3780    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479   -3.0678    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378   -2.1044    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -2.3952    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0918   -2.5854    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3675   -3.0150    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3364   -3.2628    1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0060   -1.8062   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2318   -2.2981   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0677   -1.3018   -1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8004   -0.3152   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7290   -0.9808    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1654    0.9313   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1892    1.7168    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6073    2.9966    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2523    3.9376   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5472    4.2342   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7986    5.2866    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589   -2.9739    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -4.1489    1.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -1.6319    2.0261 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    0.0110    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    0.2479    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    0.0049   -0.1750 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -0.2116   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   -0.3150    0.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497   -0.3962   -1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    0.2473   -1.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -0.2993   -1.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977   -1.0373   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483   -2.2495   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452   -0.7351   -0.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6274   -1.8618   -0.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989    0.3912   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202    1.6613   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462   -0.0656   -2.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7623    0.6493   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488    0.9966    0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5900    1.2718    0.6720 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1640    0.0177    1.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6996    2.5467    1.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4266    1.6561   -0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7120    0.6244   -0.9366 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.7257    1.2792   -1.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1835   -0.7813   -1.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5451    0.2150    0.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6959   -0.4872    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4455   -0.8760    1.3220 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7719    0.2655    1.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1413    0.4541    1.9196 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.4386    1.5029    0.9779 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0933    1.4752   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1353    2.7053   -0.7472 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4792    3.5183    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2091    4.8671    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6626    5.6229   -1.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5146    5.4219    1.0159 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0690    4.7291    2.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3451    3.3970    2.1405 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0304    2.7959    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7810   -0.8243    1.5722 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.2734   -1.5118    2.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6698   -1.6554    0.9758 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.6591   -2.9383    1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8332   -4.0565    0.2860 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.3003   -5.4180    0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4784   -4.2347   -0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9817   -3.5576   -1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -5.1547    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255   -4.2633   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152   -4.7402    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843   -1.1518    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356   -3.2594   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478   -1.4517   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7643   -3.2780    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2676   -1.5776    1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3324   -3.8702   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1641   -3.9131    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6611   -2.2609    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7000   -3.6654    2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3084   -1.3970   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1502   -1.0710    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8565   -3.0117   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8280   -2.9895   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7611   -1.8332   -2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3810   -0.7215   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6119    0.0854   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6093   -0.3521    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2487   -1.0810    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0029   -1.9513   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0219    1.6284   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2531    0.8767    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5333    1.0534    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0358    1.9190   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3593    3.4672    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6813    2.8542    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5123    3.5605   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5759    3.6435   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4211    3.9115   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6470    5.3117   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2408    6.1427   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7083    5.3825    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1817    5.3742    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    0.6936    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308    0.4067    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    1.2750   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189   -0.4274   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501    0.4728    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812   -1.5051   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125   -0.0446   -2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    0.2348   -3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    1.3691   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -2.8882   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187   -0.5132    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549   -2.4868   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682    2.5148   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378    1.5866   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    1.9669   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137   -0.7535   -2.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2028   -0.6284   -2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    0.8288   -3.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0825    1.4492   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2998   -0.3169   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0198    3.2143    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9266   -1.4431   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4186   -1.3582   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7731   -1.4634    2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.7687   -3.4904   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5863   -3.4544   -1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
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  8 82  1  0
  9 83  1  0
  9 84  1  0
 10 85  1  0
 10 86  1  0
 11 87  1  0
 12 88  1  0
 12 89  1  0
 12 90  1  0
 13 91  1  0
 13 92  1  0
 14 93  1  0
 14 94  1  0
 15 95  1  0
 15 96  1  0
 16 97  1  0
 17 98  1  0
 17 99  1  0
 17100  1  0
 18101  1  0
 18102  1  0
 18103  1  0
 22104  1  0
 22105  1  0
 23106  1  0
 23107  1  0
 26108  1  0
 27109  1  0
 27110  1  0
 28111  1  0
 28112  1  0
 31113  1  0
 32114  1  1
 33115  1  0
 35116  1  0
 35117  1  0
 35118  1  0
 36119  1  0
 36120  1  0
 36121  1  0
 37122  1  0
 37123  1  0
 41124  1  0
 45125  1  0
 47126  1  0
 47127  1  0
 48128  1  1
 50129  1  1
 52130  1  0
 56131  1  0
 56132  1  0
 58133  1  0
 61134  1  6
 62135  1  0
 63136  1  6
 67137  1  0
 68138  1  0
M  END
Download

PDB for HMDB0062535 (trans-2,3-dehydropristanoyl-CoA)

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0      29.133 -14.834   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      29.133 -13.294   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.467 -12.524   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.801 -13.294   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.134 -12.524   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      31.801 -11.754   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      33.134 -10.984   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.468 -13.294   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.802 -12.524   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      37.135 -13.294   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.469 -12.524   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      37.135 -11.754   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      38.469 -10.984   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.803 -13.294   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.136 -12.524   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      42.470 -13.294   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      43.804 -12.524   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      45.137 -13.294   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.804 -10.984   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.800 -12.524   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.800 -10.984   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.466 -13.294   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      26.466 -14.834   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      25.132 -12.524   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0      23.799 -13.294   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.465 -12.524   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      21.131 -13.294   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      19.798 -12.524   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      19.798 -10.984   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      18.464 -13.294   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.130 -12.524   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      15.797 -13.294   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      14.463 -12.524   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.463 -10.984   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.129 -13.294   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      13.129 -11.754   0.000  0.00  0.00           H+0
HETATM   37  O   UNK     0      11.795 -12.524   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.129 -14.834   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.589 -14.834   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.669 -14.834   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.129 -16.374   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.795 -17.144   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      11.795 -18.684   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      10.255 -18.684   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.335 -18.684   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      11.795 -20.224   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0      10.462 -20.994   0.000  0.00  0.00           P+0
HETATM   48  O   UNK     0       9.692 -19.661   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      11.232 -22.328   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.128 -21.764   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.128 -23.304   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.794 -24.074   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0       7.714 -22.536   0.000  0.00  0.00           H+0
HETATM   54  O   UNK     0       7.633 -25.606   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.127 -25.926   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0       4.589 -26.007   0.000  0.00  0.00           H+0
HETATM   57  N   UNK     0       5.501 -27.333   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       6.271 -28.667   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0       5.240 -29.811   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       3.833 -29.185   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.427 -29.811   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0       2.266 -31.343   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0       1.181 -28.906   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0       1.342 -27.374   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0       2.749 -26.748   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0       3.994 -27.653   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.357 -24.592   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0       4.805 -23.155   0.000  0.00  0.00           H+0
HETATM   69  O   UNK     0       3.826 -24.431   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       6.388 -23.448   0.000  0.00  0.00           C+0
HETATM   71  H   UNK     0       6.708 -24.954   0.000  0.00  0.00           H+0
HETATM   72  O   UNK     0       6.067 -21.942   0.000  0.00  0.00           O+0
HETATM   73  P   UNK     0       7.212 -20.911   0.000  0.00  0.00           P+0
HETATM   74  O   UNK     0       8.242 -22.056   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       6.181 -19.767   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       8.356 -19.881   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    2   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54   70                                             
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   57   67                                             
CONECT   56   55                                                            
CONECT   57   55   58   66                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   66                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   57   60                                                  
CONECT   67   55   68   69   70                                             
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   67   52   71   72                                             
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74   75   76                                             
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   73                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END
Download

3D PDB for HMDB0062535 (trans-2,3-dehydropristanoyl-CoA)

COMPND    HMDB0062535
HETATM    1  C1  UNL     1       6.256  -4.378   0.128  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.848  -3.068   0.774  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.738  -2.104   0.722  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.045  -2.395   0.034  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.092  -2.585   1.109  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.367  -3.015   0.472  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.336  -3.263   1.680  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.006  -1.806  -0.273  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.232  -2.298  -0.967  1.00  0.00           C  
HETATM   10  C10 UNL     1      13.068  -1.302  -1.644  1.00  0.00           C  
HETATM   11  C11 UNL     1      13.800  -0.315  -0.817  1.00  0.00           C  
HETATM   12  C12 UNL     1      14.729  -0.981   0.189  1.00  0.00           C  
HETATM   13  C13 UNL     1      13.165   0.931  -0.366  1.00  0.00           C  
HETATM   14  C14 UNL     1      14.189   1.717   0.498  1.00  0.00           C  
HETATM   15  C15 UNL     1      13.607   2.997   0.959  1.00  0.00           C  
HETATM   16  C16 UNL     1      13.252   3.938  -0.153  1.00  0.00           C  
HETATM   17  C17 UNL     1      14.547   4.234  -0.919  1.00  0.00           C  
HETATM   18  C18 UNL     1      12.799   5.287   0.430  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.559  -2.974   1.345  1.00  0.00           C  
HETATM   20  O1  UNL     1       3.913  -4.149   1.322  1.00  0.00           O  
HETATM   21  S1  UNL     1       3.720  -1.632   2.026  1.00  0.00           S  
HETATM   22  C20 UNL     1       4.036   0.011   1.495  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.605   0.248   0.029  1.00  0.00           C  
HETATM   24  N1  UNL     1       2.300   0.005  -0.175  1.00  0.00           N  
HETATM   25  C22 UNL     1       1.136  -0.212  -0.352  1.00  0.00           C  
HETATM   26  O2  UNL     1       0.152  -0.315   0.653  1.00  0.00           O  
HETATM   27  C23 UNL     1       0.650  -0.396  -1.766  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.682   0.247  -1.963  1.00  0.00           C  
HETATM   29  N2  UNL     1      -1.721  -0.299  -1.295  1.00  0.00           N  
HETATM   30  C25 UNL     1      -2.398  -1.037  -0.642  1.00  0.00           C  
HETATM   31  O3  UNL     1      -1.948  -2.249  -0.102  1.00  0.00           O  
HETATM   32  C26 UNL     1      -3.845  -0.735  -0.323  1.00  0.00           C  
HETATM   33  O4  UNL     1      -4.627  -1.862  -0.656  1.00  0.00           O  
HETATM   34  C27 UNL     1      -4.299   0.391  -1.230  1.00  0.00           C  
HETATM   35  C28 UNL     1      -3.520   1.661  -1.042  1.00  0.00           C  
HETATM   36  C29 UNL     1      -4.246  -0.066  -2.695  1.00  0.00           C  
HETATM   37  C30 UNL     1      -5.762   0.649  -0.949  1.00  0.00           C  
HETATM   38  O5  UNL     1      -5.949   0.997   0.358  1.00  0.00           O  
HETATM   39  P1  UNL     1      -7.590   1.272   0.672  1.00  0.00           P  
HETATM   40  O6  UNL     1      -8.164   0.018   1.280  1.00  0.00           O  
HETATM   41  O7  UNL     1      -7.700   2.547   1.783  1.00  0.00           O  
HETATM   42  O8  UNL     1      -8.427   1.656  -0.718  1.00  0.00           O  
HETATM   43  P2  UNL     1      -9.712   0.624  -0.937  1.00  0.00           P  
HETATM   44  O9  UNL     1     -10.726   1.279  -1.879  1.00  0.00           O  
HETATM   45  O10 UNL     1      -9.184  -0.781  -1.757  1.00  0.00           O  
HETATM   46  O11 UNL     1     -10.545   0.215   0.450  1.00  0.00           O  
HETATM   47  C31 UNL     1     -11.696  -0.487   0.061  1.00  0.00           C  
HETATM   48  C32 UNL     1     -12.445  -0.876   1.322  1.00  0.00           C  
HETATM   49  O12 UNL     1     -12.772   0.265   1.992  1.00  0.00           O  
HETATM   50  C33 UNL     1     -14.141   0.454   1.920  1.00  0.00           C  
HETATM   51  N3  UNL     1     -14.439   1.503   0.978  1.00  0.00           N  
HETATM   52  C34 UNL     1     -15.093   1.475  -0.169  1.00  0.00           C  
HETATM   53  N4  UNL     1     -15.135   2.705  -0.747  1.00  0.00           N  
HETATM   54  C35 UNL     1     -14.479   3.518   0.080  1.00  0.00           C  
HETATM   55  C36 UNL     1     -14.209   4.867   0.011  1.00  0.00           C  
HETATM   56  N5  UNL     1     -14.663   5.623  -1.104  1.00  0.00           N  
HETATM   57  N6  UNL     1     -13.515   5.422   1.016  1.00  0.00           N  
HETATM   58  C37 UNL     1     -13.069   4.729   2.086  1.00  0.00           C  
HETATM   59  N7  UNL     1     -13.345   3.397   2.141  1.00  0.00           N  
HETATM   60  C38 UNL     1     -14.030   2.796   1.171  1.00  0.00           C  
HETATM   61  C39 UNL     1     -14.781  -0.824   1.572  1.00  0.00           C  
HETATM   62  O13 UNL     1     -15.273  -1.512   2.698  1.00  0.00           O  
HETATM   63  C40 UNL     1     -13.670  -1.655   0.976  1.00  0.00           C  
HETATM   64  O14 UNL     1     -13.659  -2.938   1.535  1.00  0.00           O  
HETATM   65  P3  UNL     1     -13.833  -4.057   0.286  1.00  0.00           P  
HETATM   66  O15 UNL     1     -13.300  -5.418   0.707  1.00  0.00           O  
HETATM   67  O16 UNL     1     -15.478  -4.235  -0.135  1.00  0.00           O  
HETATM   68  O17 UNL     1     -12.982  -3.558  -1.083  1.00  0.00           O  
HETATM   69  H1  UNL     1       5.499  -5.155   0.408  1.00  0.00           H  
HETATM   70  H2  UNL     1       6.226  -4.263  -0.969  1.00  0.00           H  
HETATM   71  H3  UNL     1       7.215  -4.740   0.516  1.00  0.00           H  
HETATM   72  H4  UNL     1       6.584  -1.152   1.142  1.00  0.00           H  
HETATM   73  H5  UNL     1       7.936  -3.259  -0.636  1.00  0.00           H  
HETATM   74  H6  UNL     1       8.248  -1.452  -0.551  1.00  0.00           H  
HETATM   75  H7  UNL     1       8.764  -3.278   1.895  1.00  0.00           H  
HETATM   76  H8  UNL     1       9.268  -1.578   1.571  1.00  0.00           H  
HETATM   77  H9  UNL     1      10.332  -3.870  -0.168  1.00  0.00           H  
HETATM   78  H10 UNL     1      12.164  -3.913   1.383  1.00  0.00           H  
HETATM   79  H11 UNL     1      11.661  -2.261   2.005  1.00  0.00           H  
HETATM   80  H12 UNL     1      10.700  -3.665   2.490  1.00  0.00           H  
HETATM   81  H13 UNL     1      10.308  -1.397  -1.023  1.00  0.00           H  
HETATM   82  H14 UNL     1      11.150  -1.071   0.517  1.00  0.00           H  
HETATM   83  H15 UNL     1      11.857  -3.012  -1.776  1.00  0.00           H  
HETATM   84  H16 UNL     1      12.828  -2.990  -0.297  1.00  0.00           H  
HETATM   85  H17 UNL     1      13.761  -1.833  -2.371  1.00  0.00           H  
HETATM   86  H18 UNL     1      12.381  -0.722  -2.350  1.00  0.00           H  
HETATM   87  H19 UNL     1      14.612   0.085  -1.598  1.00  0.00           H  
HETATM   88  H20 UNL     1      15.609  -0.352   0.313  1.00  0.00           H  
HETATM   89  H21 UNL     1      14.249  -1.081   1.177  1.00  0.00           H  
HETATM   90  H22 UNL     1      15.003  -1.951  -0.251  1.00  0.00           H  
HETATM   91  H23 UNL     1      13.022   1.628  -1.252  1.00  0.00           H  
HETATM   92  H24 UNL     1      12.253   0.877   0.228  1.00  0.00           H  
HETATM   93  H25 UNL     1      14.533   1.053   1.304  1.00  0.00           H  
HETATM   94  H26 UNL     1      15.036   1.919  -0.197  1.00  0.00           H  
HETATM   95  H27 UNL     1      14.359   3.467   1.652  1.00  0.00           H  
HETATM   96  H28 UNL     1      12.681   2.854   1.571  1.00  0.00           H  
HETATM   97  H29 UNL     1      12.512   3.561  -0.862  1.00  0.00           H  
HETATM   98  H30 UNL     1      14.576   3.644  -1.856  1.00  0.00           H  
HETATM   99  H31 UNL     1      15.421   3.912  -0.302  1.00  0.00           H  
HETATM  100  H32 UNL     1      14.647   5.312  -1.122  1.00  0.00           H  
HETATM  101  H33 UNL     1      13.241   6.143  -0.154  1.00  0.00           H  
HETATM  102  H34 UNL     1      11.708   5.383   0.370  1.00  0.00           H  
HETATM  103  H35 UNL     1      13.182   5.374   1.460  1.00  0.00           H  
HETATM  104  H36 UNL     1       3.331   0.694   2.061  1.00  0.00           H  
HETATM  105  H37 UNL     1       5.031   0.407   1.700  1.00  0.00           H  
HETATM  106  H38 UNL     1       3.978   1.275  -0.262  1.00  0.00           H  
HETATM  107  H39 UNL     1       4.319  -0.427  -0.556  1.00  0.00           H  
HETATM  108  H40 UNL     1      -0.350   0.473   1.000  1.00  0.00           H  
HETATM  109  H41 UNL     1       0.581  -1.505  -1.956  1.00  0.00           H  
HETATM  110  H42 UNL     1       1.413  -0.045  -2.499  1.00  0.00           H  
HETATM  111  H43 UNL     1      -0.859   0.235  -3.114  1.00  0.00           H  
HETATM  112  H44 UNL     1      -0.535   1.369  -1.791  1.00  0.00           H  
HETATM  113  H45 UNL     1      -1.417  -2.888  -0.689  1.00  0.00           H  
HETATM  114  H46 UNL     1      -4.019  -0.513   0.725  1.00  0.00           H  
HETATM  115  H47 UNL     1      -4.055  -2.487  -1.146  1.00  0.00           H  
HETATM  116  H48 UNL     1      -4.168   2.515  -0.738  1.00  0.00           H  
HETATM  117  H49 UNL     1      -2.738   1.587  -0.264  1.00  0.00           H  
HETATM  118  H50 UNL     1      -3.019   1.967  -2.003  1.00  0.00           H  
HETATM  119  H51 UNL     1      -3.414  -0.753  -2.887  1.00  0.00           H  
HETATM  120  H52 UNL     1      -5.203  -0.628  -2.883  1.00  0.00           H  
HETATM  121  H53 UNL     1      -4.200   0.829  -3.318  1.00  0.00           H  
HETATM  122  H54 UNL     1      -6.083   1.449  -1.674  1.00  0.00           H  
HETATM  123  H55 UNL     1      -6.300  -0.317  -1.208  1.00  0.00           H  
HETATM  124  H56 UNL     1      -7.020   3.214   1.497  1.00  0.00           H  
HETATM  125  H57 UNL     1      -8.927  -1.443  -1.049  1.00  0.00           H  
HETATM  126  H58 UNL     1     -11.419  -1.358  -0.548  1.00  0.00           H  
HETATM  127  H59 UNL     1     -12.385   0.166  -0.546  1.00  0.00           H  
HETATM  128  H60 UNL     1     -11.773  -1.463   2.000  1.00  0.00           H  
HETATM  129  H61 UNL     1     -14.441   0.803   2.949  1.00  0.00           H  
HETATM  130  H62 UNL     1     -15.555   0.628  -0.636  1.00  0.00           H  
HETATM  131  H63 UNL     1     -14.776   6.667  -0.995  1.00  0.00           H  
HETATM  132  H64 UNL     1     -14.890   5.212  -2.019  1.00  0.00           H  
HETATM  133  H65 UNL     1     -12.512   5.196   2.885  1.00  0.00           H  
HETATM  134  H66 UNL     1     -15.597  -0.713   0.828  1.00  0.00           H  
HETATM  135  H67 UNL     1     -14.498  -1.621   3.304  1.00  0.00           H  
HETATM  136  H68 UNL     1     -13.769  -1.696  -0.132  1.00  0.00           H  
HETATM  137  H69 UNL     1     -15.769  -3.490  -0.700  1.00  0.00           H  
HETATM  138  H70 UNL     1     -13.586  -3.454  -1.854  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3    3   19
CONECT    3    4   72
CONECT    4    5   73   74
CONECT    5    6   75   76
CONECT    6    7    8   77
CONECT    7   78   79   80
CONECT    8    9   81   82
CONECT    9   10   83   84
CONECT   10   11   85   86
CONECT   11   12   13   87
CONECT   12   88   89   90
CONECT   13   14   91   92
CONECT   14   15   93   94
CONECT   15   16   95   96
CONECT   16   17   18   97
CONECT   17   98   99  100
CONECT   18  101  102  103
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23  104  105
CONECT   23   24  106  107
CONECT   24   25   25
CONECT   25   26   27
CONECT   26  108
CONECT   27   28  109  110
CONECT   28   29  111  112
CONECT   29   30   30
CONECT   30   31   32
CONECT   31  113
CONECT   32   33   34  114
CONECT   33  115
CONECT   34   35   36   37
CONECT   35  116  117  118
CONECT   36  119  120  121
CONECT   37   38  122  123
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  124
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  125
CONECT   46   47
CONECT   47   48  126  127
CONECT   48   49   63  128
CONECT   49   50
CONECT   50   51   61  129
CONECT   51   52   60
CONECT   52   53   53  130
CONECT   53   54
CONECT   54   55   55   60
CONECT   55   56   57
CONECT   56  131  132
CONECT   57   58   58
CONECT   58   59  133
CONECT   59   60   60
CONECT   61   62   63  134
CONECT   62  135
CONECT   63   64  136
CONECT   64   65
CONECT   65   66   66   67   68
CONECT   67  137
CONECT   68  138
END
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SMILES for HMDB0062535 (trans-2,3-dehydropristanoyl-CoA)

[H]\C(CCC([H])(C)CCCC([H])(C)CCCC(C)C)=C(\C)C(=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)[C@]1([H])OP(O)(O)=O
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INCHI for HMDB0062535 (trans-2,3-dehydropristanoyl-CoA)

InChI=1S/C40H70N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h16,23-27,29,32-34,38,49-50H,8-15,17-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/b28-16+/t26?,27?,29-,32-,33-,34+,38-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
trans-2,3-Dehydropristanoyl-CoAChEBI
trans-2,3-Didehydropristanoyl-CoAChEBI
Chemical FormulaC40H70N7O17P3S
Average Molecular Weight1046.01
Monoisotopic Molecular Weight1045.37617599
IUPAC Name(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E)-2,6,10,14-tetramethylpentadec-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid
Traditional Name(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E)-2,6,10,14-tetramethylpentadec-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCC([H])(C)CCCC([H])(C)CCCC(C)C)=C(\C)C(=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)[C@]1([H])OP(O)(O)=O
InChI Identifier
InChI=1S/C40H70N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h16,23-27,29,32-34,38,49-50H,8-15,17-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/b28-16+/t26?,27?,29-,32-,33-,34+,38-/m1/s1
InChI KeyWLOASZHRLIOYIA-TXRROMTDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
Class5'-deoxyribonucleosides
Sub ClassNot Available
Direct Parent5'-deoxyribonucleosides
Alternative Parents
Substituents
  • 5'-deoxyribonucleoside
  • N-glycosyl compound
  • Glycosyl compound
  • Pentose monosaccharide
  • 6-aminopurine
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • L-alpha-amino acid
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Imidolactam
  • Pyrimidine
  • Monosaccharide
  • N-substituted imidazole
  • Azole
  • Tetrahydrofuran
  • Imidazole
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Amino acid
  • Secondary alcohol
  • 1,2-diol
  • Oxacycle
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organoheterocyclic compound
  • Selenoether
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Primary amine
  • Organoselenium compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.97 g/lALOGPS
LogP2.71ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.07ALOGPS
logP3.28ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.16ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area370.61 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity252.19 m³·mol⁻¹ChemAxon
Polarizability103.39 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]-322.78530932474
DeepCCS[M+Na]+296.39630932474
AllCCS[M+H]+307.332859911
AllCCS[M+H-H2O]+307.732859911
AllCCS[M+NH4]+306.832859911
AllCCS[M+Na]+306.732859911
AllCCS[M-H]-294.532859911
AllCCS[M+Na-2H]-300.832859911
AllCCS[M+HCOO]-307.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.5.38 minutes32390414
Predicted by Siyang on May 30, 202214.7657 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.0 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2757.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid111.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid206.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid155.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid214.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid634.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid704.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)391.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1053.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid779.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid950.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid412.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid391.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate125.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA53.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water15.4 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2,3-dehydropristanoyl-CoA 10V, Positive-QTOFsplash10-002r-4906510200-b8869cad0134b6d203202017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2,3-dehydropristanoyl-CoA 20V, Positive-QTOFsplash10-000i-1915210000-c2348c12a6e3fb0dd4232017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2,3-dehydropristanoyl-CoA 40V, Positive-QTOFsplash10-000i-1912200000-b46746d80b68fda466612017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2,3-dehydropristanoyl-CoA 10V, Negative-QTOFsplash10-0059-9751332600-da51082bb80d8f5c69122017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2,3-dehydropristanoyl-CoA 20V, Negative-QTOFsplash10-003r-5920210000-ada2071309d2c9133a062017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2,3-dehydropristanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900000000-56877c69a35897b12f4e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2,3-dehydropristanoyl-CoA 10V, Negative-QTOFsplash10-0006-9000000000-98d325ef7163e719f5b52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2,3-dehydropristanoyl-CoA 20V, Negative-QTOFsplash10-004l-9031103300-43c231971a0bae08e6832021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2,3-dehydropristanoyl-CoA 40V, Negative-QTOFsplash10-00p0-8003522902-150301604a930652c8ac2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2,3-dehydropristanoyl-CoA 10V, Positive-QTOFsplash10-0002-9000000005-e2f3ecd149ec1307810d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2,3-dehydropristanoyl-CoA 20V, Positive-QTOFsplash10-001i-4000000339-1b75471468a57ec568f22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2,3-dehydropristanoyl-CoA 40V, Positive-QTOFsplash10-000i-0000790000-b9b29c1933086d4bc9202021-09-24Wishart 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 Compound56927963
PDB IDNot Available
ChEBI ID63803
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.