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Showing metabocard for (2E)-Tricosenoyl-CoA (HMDB0062232)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:35:46 UTC
Update Date2022-03-07 03:17:50 UTC
HMDB IDHMDB0062232
Secondary Accession Numbers
  • HMDB62232
Metabolite Identification
Common Name(2E)-Tricosenoyl-CoA
Description4-({[({[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-(tricos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. 4-({[({[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-(tricos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid is a very strong basic compound (based on its pKa).
Structure
Data?1563866283
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062232 ((2E)-Tricosenoyl-CoA)


  Mrv1652305171818452D          

 72 74  0  0  0  0            999 V2000
   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
   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
   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
   24.8953   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6097   -7.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3242   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0387   -7.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7531   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4676   -7.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1821   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8966   -7.1219    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
   14.1782   -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
    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
    7.0335   -7.1219    0.0000 C   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  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  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  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  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
   10.6058   -5.8844    0.0000 O   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
    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  4  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 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
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 52 63  1  0  0  0  0
 63 64  1  0  0  0  0
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 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 65 50  1  0  0  0  0
 62 53  1  0  0  0  0
 62 56  1  0  0  0  0
 69 29  1  0  0  0  0
 70 33  1  0  0  0  0
 71 67  1  0  0  0  0
 72 67  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062232 ((2E)-Tricosenoyl-CoA)

HMDB0062232
     RDKit          3D
(2E)-Tricosenoyl-CoA
150152  0  0  0  0  0  0  0  0999 V2000
  -18.3345   -3.3225   -2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1283   -3.5210   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5543   -2.3010   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5282   -1.3948    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5400   -0.7918   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6620    0.1293    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6034    0.8261   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6337   -0.1069   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9239   -0.9940   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1573   -0.2197    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0769    0.6581    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9959   -0.0840   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9922    0.9446   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8147    0.3629   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0653   -0.6372   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5580   -0.0289    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6081    1.1076    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3288    0.7425   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    1.9605   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    2.5693    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    1.7838    1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    0.6291    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -0.0238    2.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    0.5562    3.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068   -1.5793    2.2370 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -1.9467    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -0.9299   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -1.2027    0.3348 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -1.2013   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794   -1.5035    0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743   -0.9095   -1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    0.2590   -1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    1.3945   -1.0974 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    2.4030   -0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.3986   -0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883    2.5300   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732    3.6778   -1.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6212    2.5377    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723    1.2415    1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    3.6635    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065    2.7002    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632    3.8938    0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1203    4.1347   -0.0552 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.3984    5.2012   -1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6326    4.7083    1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910    2.6780   -0.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4902    2.6982    0.1150 P   0  0  0  0  0  5  0  0  0  0  0  0
   11.5159    2.2990    1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1529    4.2497    0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868    1.6591   -0.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5634    0.4021   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4879   -0.4358   -1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233   -1.7227   -0.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9612   -1.9408   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3577   -3.3087   -0.2966 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406   -4.0852   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0237   -5.3199   -0.8757 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8319   -5.3708    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9587   -6.3492    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3913   -7.6370    1.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6773   -6.0679    2.7055 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2699   -4.8290    3.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1466   -3.8867    2.1118 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4141   -4.1081    0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7565   -1.0274   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8216   -1.4536   -2.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8281    0.1978   -1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0138    0.9546   -2.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5813    2.4930   -1.9017 P   0  0  0  0  0  5  0  0  0  0  0  0
   14.7677    3.5476   -2.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4628    2.7022   -0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2178    2.6485   -2.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2771   -3.6268   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4789   -2.3053   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7478   -3.9901   -2.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5912   -4.1972   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0574   -4.1129   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2422   -2.5663    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0062232 ((2E)-Tricosenoyl-CoA)


  Mrv1652305171818452D          

 72 74  0  0  0  0            999 V2000
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 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 52 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 65 50  1  0  0  0  0
 62 53  1  0  0  0  0
 62 56  1  0  0  0  0
 69 29  1  0  0  0  0
 70 33  1  0  0  0  0
 71 67  1  0  0  0  0
 72 67  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062232

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C44H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(53)72-28-27-46-34(52)25-26-47-42(56)39(55)44(2,3)30-65-71(62,63)68-70(60,61)64-29-33-38(67-69(57,58)59)37(54)43(66-33)51-32-50-36-40(45)48-31-49-41(36)51/h23-24,31-33,37-39,43,54-55H,4-22,25-30H2,1-3H3,(H,46,52)(H,47,56)(H,60,61)(H,62,63)(H2,45,48,49)(H2,57,58,59)

> <INCHI_KEY>
CAWFROVHOZZJJP-UHFFFAOYSA-N

> <FORMULA>
C44H78N7O17P3S

> <MOLECULAR_WEIGHT>
1102.12

> <EXACT_MASS>
1101.438776248

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
116.10606051680908

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[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-(tricos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.203786266523094

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8862538653223098

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191391536460024

> <JCHEM_PKA_STRONGEST_BASIC>
6.412266322548324

> <JCHEM_POLAR_SURFACE_AREA>
370.6100000000001

> <JCHEM_REFRACTIVITY>
270.9916

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({[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-(tricos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062232 ((2E)-Tricosenoyl-CoA)

HMDB0062232
     RDKit          3D
(2E)-Tricosenoyl-CoA
150152  0  0  0  0  0  0  0  0999 V2000
  -18.3345   -3.3225   -2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1283   -3.5210   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5543   -2.3010   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5282   -1.3948    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5400   -0.7918   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6620    0.1293    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6034    0.8261   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6337   -0.1069   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9239   -0.9940   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1573   -0.2197    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0769    0.6581    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9959   -0.0840   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9922    0.9446   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8147    0.3629   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0653   -0.6372   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5580   -0.0289    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6081    1.1076    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3288    0.7425   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    1.9605   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    2.5693    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    1.7838    1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    0.6291    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -0.0238    2.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    0.5562    3.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068   -1.5793    2.2370 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -1.9467    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -0.9299   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -1.2027    0.3348 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -1.2013   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794   -1.5035    0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743   -0.9095   -1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    0.2590   -1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    1.3945   -1.0974 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    2.4030   -0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.3986   -0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883    2.5300   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732    3.6778   -1.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6212    2.5377    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723    1.2415    1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    3.6635    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065    2.7002    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632    3.8938    0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1203    4.1347   -0.0552 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.3984    5.2012   -1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6326    4.7083    1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910    2.6780   -0.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4902    2.6982    0.1150 P   0  0  0  0  0  5  0  0  0  0  0  0
   11.5159    2.2990    1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1529    4.2497    0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868    1.6591   -0.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5634    0.4021   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4879   -0.4358   -1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233   -1.7227   -0.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9612   -1.9408   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3577   -3.3087   -0.2966 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406   -4.0852   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0237   -5.3199   -0.8757 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8319   -5.3708    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9587   -6.3492    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3913   -7.6370    1.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6773   -6.0679    2.7055 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2699   -4.8290    3.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1466   -3.8867    2.1118 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4141   -4.1081    0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7565   -1.0274   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8216   -1.4536   -2.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8281    0.1978   -1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0138    0.9546   -2.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5813    2.4930   -1.9017 P   0  0  0  0  0  5  0  0  0  0  0  0
   14.7677    3.5476   -2.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4628    2.7022   -0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2178    2.6485   -2.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2771   -3.6268   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4789   -2.3053   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7478   -3.9901   -2.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5912   -4.1972   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0574   -4.1129   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2422   -2.5663    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1875   -1.6774   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9174   -1.8857    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0744   -0.5722    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9148   -1.6214   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0996   -0.2278   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3610    0.8337    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2522   -0.5062    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0956    1.4528   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0387    1.4664    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0966   -0.7597   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8442    0.4799   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7004   -1.5857    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3145   -1.7086   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6528   -0.9871    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8343    0.3214    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5765    1.1200    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4416    1.5079   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4859   -0.7376    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3999   -0.6584   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5109    1.6271   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6800    1.5477    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1877   -0.1754   -2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1651    1.1914   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7465   -1.4546   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2626   -1.0552   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4243    0.3348    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0222   -0.8289    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0550    1.9919   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3349    1.4328    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731   -0.1528    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6261    0.5101   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297    2.7016   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372    1.7495   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567    3.5521    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9735    2.9065    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752    2.2144    2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    0.1224    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -2.9726    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -1.7913    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    0.0734    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -1.0043   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -1.2162    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706   -1.7964   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -0.5997   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701   -0.0720   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    0.4610   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    4.0312   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    1.6708   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    3.9977   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    0.4106    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819    1.3756    2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    1.0327    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    4.5821    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    3.9214    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    3.3107    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5678    1.8681    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542    2.6710    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    4.9974    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    4.7704    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5610   -0.0268   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9974    0.4118    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0356   -0.5128   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144   -1.5421    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8153   -3.7780   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7807   -8.4668    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3212   -7.7826    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0313   -4.5524    4.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7311   -0.7695   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8935   -1.5857   -2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0769    0.7426   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6886    3.6581   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7854    2.5085   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 47 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  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 54 65  1  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
 69 72  1  0
 67 52  1  0
 64 55  1  0
 64 58  1  0
  1 73  1  0
  1 74  1  0
  1 75  1  0
  2 76  1  0
  2 77  1  0
  3 78  1  0
  3 79  1  0
  4 80  1  0
  4 81  1  0
  5 82  1  0
  5 83  1  0
  6 84  1  0
  6 85  1  0
  7 86  1  0
  7 87  1  0
  8 88  1  0
  8 89  1  0
  9 90  1  0
  9 91  1  0
 10 92  1  0
 10 93  1  0
 11 94  1  0
 11 95  1  0
 12 96  1  0
 12 97  1  0
 13 98  1  0
 13 99  1  0
 14100  1  0
 14101  1  0
 15102  1  0
 15103  1  0
 16104  1  0
 16105  1  0
 17106  1  0
 17107  1  0
 18108  1  0
 18109  1  0
 19110  1  0
 19111  1  0
 20112  1  0
 20113  1  0
 21114  1  0
 22115  1  0
 26116  1  0
 26117  1  0
 27118  1  0
 27119  1  0
 30120  1  0
 31121  1  0
 31122  1  0
 32123  1  0
 32124  1  0
 35125  1  0
 36126  1  0
 37127  1  0
 39128  1  0
 39129  1  0
 39130  1  0
 40131  1  0
 40132  1  0
 40133  1  0
 41134  1  0
 41135  1  0
 45136  1  0
 49137  1  0
 51138  1  0
 51139  1  0
 52140  1  0
 54141  1  0
 56142  1  0
 60143  1  0
 60144  1  0
 62145  1  0
 65146  1  0
 66147  1  0
 67148  1  0
 71149  1  0
 72150  1  0
M  END
Download

PDB for HMDB0062232 ((2E)-Tricosenoyl-CoA)

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0      29.133 -13.294   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.467 -12.524   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.801 -13.294   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.134 -12.524   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.468 -13.294   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.802 -12.524   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.135 -13.294   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.469 -12.524   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.803 -13.294   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.136 -12.524   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.470 -13.294   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.804 -12.524   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.137 -13.294   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.471 -12.524   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      47.805 -13.294   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      49.139 -12.524   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.472 -13.294   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.806 -12.524   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      53.140 -13.294   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      54.473 -12.524   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      55.807 -13.294   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.800 -12.524   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.466 -13.294   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      26.466 -14.834   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0      25.132 -12.524   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      23.799 -13.294   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.465 -12.524   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      21.131 -13.294   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      19.798 -12.524   0.000  0.00  0.00           C+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  C   UNK     0      13.129 -13.294   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.795 -12.524   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.129 -14.834   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.589 -14.834   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.669 -14.834   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.129 -16.374   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.795 -17.144   0.000  0.00  0.00           O+0
HETATM   41  P   UNK     0      11.795 -18.684   0.000  0.00  0.00           P+0
HETATM   42  O   UNK     0      10.255 -18.684   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.335 -18.684   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      11.795 -20.224   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0      10.462 -20.994   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0       9.692 -19.661   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      11.232 -22.328   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.128 -21.764   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.128 -23.304   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.794 -24.074   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.633 -25.606   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.127 -25.926   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       5.501 -27.333   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       6.271 -28.667   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       5.240 -29.811   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       3.833 -29.185   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.427 -29.811   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0       2.266 -31.343   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       1.181 -28.906   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       1.342 -27.374   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0       2.749 -26.748   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0       3.994 -27.653   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.357 -24.592   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       3.826 -24.431   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       6.388 -23.448   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       6.067 -21.942   0.000  0.00  0.00           O+0
HETATM   67  P   UNK     0       7.212 -20.911   0.000  0.00  0.00           P+0
HETATM   68  O   UNK     0       8.242 -22.056   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      19.798 -10.984   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      14.463 -10.984   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       6.181 -19.767   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       8.356 -19.881   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22    1   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   69                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   70                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   65                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   63                                                  
CONECT   53   52   54   62                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   62                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   53   56                                                  
CONECT   63   52   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   50                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   71   72                                             
CONECT   68   67                                                            
CONECT   69   29                                                            
CONECT   70   33                                                            
CONECT   71   67                                                            
CONECT   72   67                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END
Download

3D PDB for HMDB0062232 ((2E)-Tricosenoyl-CoA)

COMPND    HMDB0062232
HETATM    1  C1  UNL     1     -18.334  -3.323  -2.019  1.00  0.00           C  
HETATM    2  C2  UNL     1     -19.128  -3.521  -0.768  1.00  0.00           C  
HETATM    3  C3  UNL     1     -19.554  -2.301  -0.052  1.00  0.00           C  
HETATM    4  C4  UNL     1     -18.528  -1.395   0.513  1.00  0.00           C  
HETATM    5  C5  UNL     1     -17.540  -0.792  -0.444  1.00  0.00           C  
HETATM    6  C6  UNL     1     -16.662   0.129   0.402  1.00  0.00           C  
HETATM    7  C7  UNL     1     -15.603   0.826  -0.373  1.00  0.00           C  
HETATM    8  C8  UNL     1     -14.634  -0.107  -1.050  1.00  0.00           C  
HETATM    9  C9  UNL     1     -13.924  -0.994  -0.048  1.00  0.00           C  
HETATM   10  C10 UNL     1     -13.157  -0.220   0.969  1.00  0.00           C  
HETATM   11  C11 UNL     1     -12.077   0.658   0.448  1.00  0.00           C  
HETATM   12  C12 UNL     1     -10.996  -0.084  -0.295  1.00  0.00           C  
HETATM   13  C13 UNL     1      -9.992   0.945  -0.739  1.00  0.00           C  
HETATM   14  C14 UNL     1      -8.815   0.363  -1.490  1.00  0.00           C  
HETATM   15  C15 UNL     1      -8.065  -0.637  -0.625  1.00  0.00           C  
HETATM   16  C16 UNL     1      -7.558  -0.029   0.636  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.608   1.108   0.481  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.329   0.742  -0.257  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.458   1.961  -0.351  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.061   2.569   0.930  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.200   1.784   1.789  1.00  0.00           C  
HETATM   22  C22 UNL     1      -2.657   0.629   1.516  1.00  0.00           C  
HETATM   23  C23 UNL     1      -1.808  -0.024   2.535  1.00  0.00           C  
HETATM   24  O1  UNL     1      -1.649   0.556   3.659  1.00  0.00           O  
HETATM   25  S1  UNL     1      -1.007  -1.579   2.237  1.00  0.00           S  
HETATM   26  C24 UNL     1      -1.119  -1.947   0.444  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.174  -0.930  -0.225  1.00  0.00           C  
HETATM   28  N1  UNL     1       1.120  -1.203   0.335  1.00  0.00           N  
HETATM   29  C26 UNL     1       2.239  -1.201  -0.253  1.00  0.00           C  
HETATM   30  O2  UNL     1       3.379  -1.503   0.508  1.00  0.00           O  
HETATM   31  C27 UNL     1       2.474  -0.909  -1.682  1.00  0.00           C  
HETATM   32  C28 UNL     1       3.465   0.259  -1.754  1.00  0.00           C  
HETATM   33  N2  UNL     1       2.905   1.394  -1.097  1.00  0.00           N  
HETATM   34  C29 UNL     1       3.524   2.403  -0.626  1.00  0.00           C  
HETATM   35  O3  UNL     1       2.732   3.399  -0.020  1.00  0.00           O  
HETATM   36  C30 UNL     1       4.988   2.530  -0.704  1.00  0.00           C  
HETATM   37  O4  UNL     1       5.373   3.678  -1.420  1.00  0.00           O  
HETATM   38  C31 UNL     1       5.621   2.538   0.678  1.00  0.00           C  
HETATM   39  C32 UNL     1       5.272   1.242   1.361  1.00  0.00           C  
HETATM   40  C33 UNL     1       5.047   3.664   1.518  1.00  0.00           C  
HETATM   41  C34 UNL     1       7.107   2.700   0.628  1.00  0.00           C  
HETATM   42  O5  UNL     1       7.463   3.894   0.017  1.00  0.00           O  
HETATM   43  P1  UNL     1       9.120   4.135  -0.055  1.00  0.00           P  
HETATM   44  O6  UNL     1       9.398   5.201  -1.097  1.00  0.00           O  
HETATM   45  O7  UNL     1       9.633   4.708   1.460  1.00  0.00           O  
HETATM   46  O8  UNL     1       9.891   2.678  -0.434  1.00  0.00           O  
HETATM   47  P2  UNL     1      11.490   2.698   0.115  1.00  0.00           P  
HETATM   48  O9  UNL     1      11.516   2.299   1.571  1.00  0.00           O  
HETATM   49  O10 UNL     1      12.153   4.250   0.016  1.00  0.00           O  
HETATM   50  O11 UNL     1      12.487   1.659  -0.745  1.00  0.00           O  
HETATM   51  C35 UNL     1      12.563   0.402  -0.189  1.00  0.00           C  
HETATM   52  C36 UNL     1      13.488  -0.436  -1.049  1.00  0.00           C  
HETATM   53  O12 UNL     1      13.623  -1.723  -0.565  1.00  0.00           O  
HETATM   54  C37 UNL     1      14.961  -1.941  -0.273  1.00  0.00           C  
HETATM   55  N3  UNL     1      15.358  -3.309  -0.297  1.00  0.00           N  
HETATM   56  C38 UNL     1      15.741  -4.085  -1.325  1.00  0.00           C  
HETATM   57  N4  UNL     1      16.024  -5.320  -0.876  1.00  0.00           N  
HETATM   58  C39 UNL     1      15.832  -5.371   0.443  1.00  0.00           C  
HETATM   59  C40 UNL     1      15.959  -6.349   1.420  1.00  0.00           C  
HETATM   60  N5  UNL     1      16.391  -7.637   1.012  1.00  0.00           N  
HETATM   61  N6  UNL     1      15.677  -6.068   2.705  1.00  0.00           N  
HETATM   62  C41 UNL     1      15.270  -4.829   3.045  1.00  0.00           C  
HETATM   63  N7  UNL     1      15.147  -3.887   2.112  1.00  0.00           N  
HETATM   64  C42 UNL     1      15.414  -4.108   0.806  1.00  0.00           C  
HETATM   65  C43 UNL     1      15.756  -1.027  -1.165  1.00  0.00           C  
HETATM   66  O13 UNL     1      15.822  -1.454  -2.489  1.00  0.00           O  
HETATM   67  C44 UNL     1      14.828   0.198  -1.180  1.00  0.00           C  
HETATM   68  O14 UNL     1      15.014   0.955  -2.311  1.00  0.00           O  
HETATM   69  P3  UNL     1      15.581   2.493  -1.902  1.00  0.00           P  
HETATM   70  O15 UNL     1      14.768   3.548  -2.617  1.00  0.00           O  
HETATM   71  O16 UNL     1      15.463   2.702  -0.209  1.00  0.00           O  
HETATM   72  O17 UNL     1      17.218   2.649  -2.370  1.00  0.00           O  
HETATM   73  H1  UNL     1     -17.277  -3.627  -1.949  1.00  0.00           H  
HETATM   74  H2  UNL     1     -18.479  -2.305  -2.418  1.00  0.00           H  
HETATM   75  H3  UNL     1     -18.748  -3.990  -2.849  1.00  0.00           H  
HETATM   76  H4  UNL     1     -18.591  -4.197  -0.050  1.00  0.00           H  
HETATM   77  H5  UNL     1     -20.057  -4.113  -1.034  1.00  0.00           H  
HETATM   78  H6  UNL     1     -20.242  -2.566   0.800  1.00  0.00           H  
HETATM   79  H7  UNL     1     -20.188  -1.677  -0.762  1.00  0.00           H  
HETATM   80  H8  UNL     1     -17.917  -1.886   1.316  1.00  0.00           H  
HETATM   81  H9  UNL     1     -19.074  -0.572   1.046  1.00  0.00           H  
HETATM   82  H10 UNL     1     -16.915  -1.621  -0.849  1.00  0.00           H  
HETATM   83  H11 UNL     1     -18.100  -0.228  -1.210  1.00  0.00           H  
HETATM   84  H12 UNL     1     -17.361   0.834   0.895  1.00  0.00           H  
HETATM   85  H13 UNL     1     -16.252  -0.506   1.222  1.00  0.00           H  
HETATM   86  H14 UNL     1     -16.096   1.453  -1.144  1.00  0.00           H  
HETATM   87  H15 UNL     1     -15.039   1.466   0.334  1.00  0.00           H  
HETATM   88  H16 UNL     1     -15.097  -0.760  -1.803  1.00  0.00           H  
HETATM   89  H17 UNL     1     -13.844   0.480  -1.560  1.00  0.00           H  
HETATM   90  H18 UNL     1     -14.700  -1.586   0.474  1.00  0.00           H  
HETATM   91  H19 UNL     1     -13.315  -1.709  -0.619  1.00  0.00           H  
HETATM   92  H20 UNL     1     -12.653  -0.987   1.628  1.00  0.00           H  
HETATM   93  H21 UNL     1     -13.834   0.321   1.672  1.00  0.00           H  
HETATM   94  H22 UNL     1     -11.577   1.120   1.336  1.00  0.00           H  
HETATM   95  H23 UNL     1     -12.442   1.508  -0.164  1.00  0.00           H  
HETATM   96  H24 UNL     1     -10.486  -0.738   0.443  1.00  0.00           H  
HETATM   97  H25 UNL     1     -11.400  -0.658  -1.153  1.00  0.00           H  
HETATM   98  H26 UNL     1     -10.511   1.627  -1.457  1.00  0.00           H  
HETATM   99  H27 UNL     1      -9.680   1.548   0.125  1.00  0.00           H  
HETATM  100  H28 UNL     1      -9.188  -0.175  -2.362  1.00  0.00           H  
HETATM  101  H29 UNL     1      -8.165   1.191  -1.783  1.00  0.00           H  
HETATM  102  H30 UNL     1      -8.746  -1.455  -0.369  1.00  0.00           H  
HETATM  103  H31 UNL     1      -7.263  -1.055  -1.258  1.00  0.00           H  
HETATM  104  H32 UNL     1      -8.424   0.335   1.226  1.00  0.00           H  
HETATM  105  H33 UNL     1      -7.022  -0.829   1.199  1.00  0.00           H  
HETATM  106  H34 UNL     1      -7.055   1.992  -0.014  1.00  0.00           H  
HETATM  107  H35 UNL     1      -6.335   1.433   1.519  1.00  0.00           H  
HETATM  108  H36 UNL     1      -4.873  -0.153   0.115  1.00  0.00           H  
HETATM  109  H37 UNL     1      -5.626   0.510  -1.332  1.00  0.00           H  
HETATM  110  H38 UNL     1      -5.030   2.702  -0.988  1.00  0.00           H  
HETATM  111  H39 UNL     1      -3.537   1.749  -0.947  1.00  0.00           H  
HETATM  112  H40 UNL     1      -3.557   3.552   0.682  1.00  0.00           H  
HETATM  113  H41 UNL     1      -4.974   2.907   1.511  1.00  0.00           H  
HETATM  114  H42 UNL     1      -2.975   2.214   2.802  1.00  0.00           H  
HETATM  115  H43 UNL     1      -2.763   0.122   0.592  1.00  0.00           H  
HETATM  116  H44 UNL     1      -0.754  -2.973   0.307  1.00  0.00           H  
HETATM  117  H45 UNL     1      -2.161  -1.791   0.103  1.00  0.00           H  
HETATM  118  H46 UNL     1      -0.466   0.073   0.131  1.00  0.00           H  
HETATM  119  H47 UNL     1      -0.190  -1.004  -1.312  1.00  0.00           H  
HETATM  120  H48 UNL     1       3.393  -1.216   1.461  1.00  0.00           H  
HETATM  121  H49 UNL     1       2.971  -1.796  -2.166  1.00  0.00           H  
HETATM  122  H50 UNL     1       1.581  -0.600  -2.227  1.00  0.00           H  
HETATM  123  H51 UNL     1       4.370  -0.072  -1.214  1.00  0.00           H  
HETATM  124  H52 UNL     1       3.706   0.461  -2.831  1.00  0.00           H  
HETATM  125  H53 UNL     1       2.154   4.031  -0.537  1.00  0.00           H  
HETATM  126  H54 UNL     1       5.406   1.671  -1.259  1.00  0.00           H  
HETATM  127  H55 UNL     1       4.606   3.998  -1.955  1.00  0.00           H  
HETATM  128  H56 UNL     1       5.955   0.411   1.063  1.00  0.00           H  
HETATM  129  H57 UNL     1       5.382   1.376   2.456  1.00  0.00           H  
HETATM  130  H58 UNL     1       4.208   1.033   1.109  1.00  0.00           H  
HETATM  131  H59 UNL     1       4.895   4.582   0.887  1.00  0.00           H  
HETATM  132  H60 UNL     1       5.792   3.921   2.296  1.00  0.00           H  
HETATM  133  H61 UNL     1       4.123   3.311   1.980  1.00  0.00           H  
HETATM  134  H62 UNL     1       7.568   1.868   0.038  1.00  0.00           H  
HETATM  135  H63 UNL     1       7.554   2.671   1.630  1.00  0.00           H  
HETATM  136  H64 UNL     1       8.867   4.997   1.992  1.00  0.00           H  
HETATM  137  H65 UNL     1      11.952   4.770   0.829  1.00  0.00           H  
HETATM  138  H66 UNL     1      11.561  -0.027  -0.125  1.00  0.00           H  
HETATM  139  H67 UNL     1      12.997   0.412   0.835  1.00  0.00           H  
HETATM  140  H68 UNL     1      13.036  -0.513  -2.064  1.00  0.00           H  
HETATM  141  H69 UNL     1      15.114  -1.542   0.771  1.00  0.00           H  
HETATM  142  H70 UNL     1      15.815  -3.778  -2.365  1.00  0.00           H  
HETATM  143  H71 UNL     1      15.781  -8.467   1.147  1.00  0.00           H  
HETATM  144  H72 UNL     1      17.321  -7.783   0.573  1.00  0.00           H  
HETATM  145  H73 UNL     1      15.031  -4.552   4.067  1.00  0.00           H  
HETATM  146  H74 UNL     1      16.731  -0.769  -0.743  1.00  0.00           H  
HETATM  147  H75 UNL     1      14.894  -1.586  -2.789  1.00  0.00           H  
HETATM  148  H76 UNL     1      15.077   0.743  -0.240  1.00  0.00           H  
HETATM  149  H77 UNL     1      15.689   3.658  -0.010  1.00  0.00           H  
HETATM  150  H78 UNL     1      17.785   2.509  -1.561  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3   76   77
CONECT    3    4   78   79
CONECT    4    5   80   81
CONECT    5    6   82   83
CONECT    6    7   84   85
CONECT    7    8   86   87
CONECT    8    9   88   89
CONECT    9   10   90   91
CONECT   10   11   92   93
CONECT   11   12   94   95
CONECT   12   13   96   97
CONECT   13   14   98   99
CONECT   14   15  100  101
CONECT   15   16  102  103
CONECT   16   17  104  105
CONECT   17   18  106  107
CONECT   18   19  108  109
CONECT   19   20  110  111
CONECT   20   21  112  113
CONECT   21   22   22  114
CONECT   22   23  115
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27  116  117
CONECT   27   28  118  119
CONECT   28   29   29
CONECT   29   30   31
CONECT   30  120
CONECT   31   32  121  122
CONECT   32   33  123  124
CONECT   33   34   34
CONECT   34   35   36
CONECT   35  125
CONECT   36   37   38  126
CONECT   37  127
CONECT   38   39   40   41
CONECT   39  128  129  130
CONECT   40  131  132  133
CONECT   41   42  134  135
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  136
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  137
CONECT   50   51
CONECT   51   52  138  139
CONECT   52   53   67  140
CONECT   53   54
CONECT   54   55   65  141
CONECT   55   56   64
CONECT   56   57   57  142
CONECT   57   58
CONECT   58   59   59   64
CONECT   59   60   61
CONECT   60  143  144
CONECT   61   62   62
CONECT   62   63  145
CONECT   63   64   64
CONECT   65   66   67  146
CONECT   66  147
CONECT   67   68  148
CONECT   68   69
CONECT   69   70   70   71   72
CONECT   71  149
CONECT   72  150
END
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SMILES for HMDB0062232 ((2E)-Tricosenoyl-CoA)

CCCCCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
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INCHI for HMDB0062232 ((2E)-Tricosenoyl-CoA)

InChI=1S/C44H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(53)72-28-27-46-34(52)25-26-47-42(56)39(55)44(2,3)30-65-71(62,63)68-70(60,61)64-29-33-38(67-69(57,58)59)37(54)43(66-33)51-32-50-36-40(45)48-31-49-41(36)51/h23-24,31-33,37-39,43,54-55H,4-22,25-30H2,1-3H3,(H,46,52)(H,47,56)(H,60,61)(H,62,63)(H2,45,48,49)(H2,57,58,59)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-({[({[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-(tricos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidateGenerator
4-({[({[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-(tricos-2-enoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidateGenerator
4-({[({[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-(tricos-2-enoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acidGenerator
(2E)-Tricosenoyl-coenzyme A(4-)HMDB
trans-2-Tricosenoyl-CoA(4-)HMDB
trans-2-Tricosenoyl-coenzyme A(4-)HMDB
Chemical FormulaC44H78N7O17P3S
Average Molecular Weight1102.12
Monoisotopic Molecular Weight1101.438776248
IUPAC Name4-({[({[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-(tricos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid
Traditional Name4-[({[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-(tricos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C44H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(53)72-28-27-46-34(52)25-26-47-42(56)39(55)44(2,3)30-65-71(62,63)68-70(60,61)64-29-33-38(67-69(57,58)59)37(54)43(66-33)51-32-50-36-40(45)48-31-49-41(36)51/h23-24,31-33,37-39,43,54-55H,4-22,25-30H2,1-3H3,(H,46,52)(H,47,56)(H,60,61)(H,62,63)(H2,45,48,49)(H2,57,58,59)
InChI KeyCAWFROVHOZZJJP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentVery long-chain fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • 6-aminopurine
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Fatty amide
  • Imidolactam
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Phosphoric acid ester
  • Pyrimidine
  • Oxolane
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Amino acid or derivatives
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Carbothioic s-ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Sulfenyl compound
  • Carboxylic acid derivative
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Hydrocarbon derivative
  • Alcohol
  • Organic nitrogen compound
  • Amine
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organosulfur compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Primary amine
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.026 g/lALOGPS
LogP4.81ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.42ALOGPS
logP4.2ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)6.41ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area370.61 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity270.99 m³·mol⁻¹ChemAxon
Polarizability116.11 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]-303.42330932474
DeepCCS[M+Na]+277.230932474
AllCCS[M+H]+312.932859911
AllCCS[M+H-H2O]+313.432859911
AllCCS[M+NH4]+312.432859911
AllCCS[M+Na]+312.332859911
AllCCS[M-H]-306.432859911
AllCCS[M+Na-2H]-312.132859911
AllCCS[M+HCOO]-318.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tricosenoyl-CoA 10V, Positive-QTOFsplash10-0019-3901810200-a93df3a2880ef34068352019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tricosenoyl-CoA 20V, Positive-QTOFsplash10-01p9-1901820000-141b2eac47ac55fa89ea2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tricosenoyl-CoA 40V, Positive-QTOFsplash10-000i-1900300000-5201bb5a58eadae98dca2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tricosenoyl-CoA 10V, Negative-QTOFsplash10-001i-5904141500-d962654eadfb11389cd82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tricosenoyl-CoA 20V, Negative-QTOFsplash10-001i-4902120100-4df04b99dd3ca5df38c82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tricosenoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-04f444efd379e89b78402019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tricosenoyl-CoA 10V, Positive-QTOFsplash10-0udi-0900000000-1237371fddac64d2091b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tricosenoyl-CoA 20V, Positive-QTOFsplash10-0ugi-9100100404-f40c44318fd391c4585d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tricosenoyl-CoA 40V, Positive-QTOFsplash10-0002-0000290000-749f047b70daac1fa4762021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tricosenoyl-CoA 10V, Negative-QTOFsplash10-0udi-0900000000-241602f8681fedff26fe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tricosenoyl-CoA 20V, Negative-QTOFsplash10-0ufr-9802405310-7e809a6006e6e32f51412021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tricosenoyl-CoA 40V, Negative-QTOFsplash10-005c-9102200100-32b09b5d4226c2c5a8242021-09-24Wishart 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDM00067
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.