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Showing metabocard for 11Z-eicosenoyl-CoA (HMDB0062214)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:33:32 UTC
Update Date2022-03-07 03:17:50 UTC
HMDB IDHMDB0062214
Secondary Accession Numbers
  • HMDB62214
Metabolite Identification
Common Name11Z-eicosenoyl-CoA
Description(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(11Z)-icos-11-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms (2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(11Z)-icos-11-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid is a very strong basic compound (based on its pKa).
Structure
Data?1563866280
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062214 (11Z-eicosenoyl-CoA)


  Mrv1652309042000402D          

 76 78  0  0  1  0            999 V2000
   18.3960  -10.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5243   -9.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8827   -9.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1127   -9.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4711   -9.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7012   -9.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0596   -9.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2896   -9.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6480   -8.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8781   -9.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2942   -9.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9358  -10.2057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4225   -8.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1925   -8.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8341   -9.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6040   -8.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2456   -9.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0156   -9.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1439   -8.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9138   -7.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5555   -8.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3254   -8.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4537   -7.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9670   -8.6499    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.7369   -8.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3786   -8.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1485   -8.5758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7901   -9.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6618   -9.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5600   -8.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2017   -9.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9716   -9.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6132   -9.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4849  -10.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3831   -9.2426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.2548  -10.0575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.0248   -9.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5115   -8.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3264   -8.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6965   -8.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6398   -7.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4097   -7.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5381   -6.5014    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.3530   -6.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7231   -6.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6664   -5.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4363   -5.3901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.7327   -6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1400   -4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.2062   -5.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3346   -4.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1045   -3.9824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.0190   -4.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.3173   -3.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1411   -3.1414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   37.9617   -3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.5898   -2.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2935   -1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9342   -1.1594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6265   -1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4232   -1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6360   -0.5968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.0071   -1.9767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.7943   -2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9976   -2.9880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4137   -2.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4375   -3.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6097   -4.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.2346   -4.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.7968   -4.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7529   -3.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.8407   -5.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1492   -5.7049    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   35.6993   -5.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5992   -6.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4577   -6.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 52 51  1  1  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  1  0  0  0
 57 58  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  2  0  0  0  0
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 65 66  2  0  0  0  0
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 55 67  1  0  0  0  0
 67 68  1  0  0  0  0
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 67 70  1  0  0  0  0
 52 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  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
Download

3D MOL for HMDB0062214 (11Z-eicosenoyl-CoA)

HMDB0062214
     RDKit          3D
11Z-eicosenoyl-CoA
141143  0  0  0  0  0  0  0  0999 V2000
   20.0921   -0.2738    1.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0595   -0.3901    3.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6850   -0.7083    2.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2432    0.3544    1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8418    0.0570    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8253   -1.2245    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   -1.6614   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8618   -0.8911   -1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3907    0.4475   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0906    0.7917   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9962   -0.1253   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035   -0.1871   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4496    1.1918   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7570    1.8204   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453    1.0294   -1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361    1.7201   -2.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549    1.0690   -3.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    0.9062   -2.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736    0.1520   -1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656   -1.2784   -1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1429   -1.7652   -2.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015   -2.2991   -0.0860 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -1.5075    1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506   -0.9863    1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -2.0111    1.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -2.0053    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -3.1299    0.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -0.8823   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -0.4846   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    0.6223   -0.8650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    1.1486   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810    2.2357   -1.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362    0.6931   -0.3395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4057   -0.3174    0.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    0.2283   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -0.9282   -2.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    1.3929   -2.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9243   -0.1702   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4621    0.8737    0.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4761    0.9787 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1217    1.5164    2.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1479    0.5285   -0.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8253   -1.0494    1.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3861   -1.5889    2.0653 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.7062   -1.0667    3.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4159   -3.2624    2.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5283   -1.0042    0.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4340   -0.1077    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3865    0.3266    0.4809 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1025   -0.7147   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2418   -0.2053   -0.6594 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.3608   -0.9533   -0.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3742   -2.0221    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6346   -2.4150    0.9517 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4582   -1.5921    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8209   -1.4997    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6704   -2.4219    0.8579 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4216   -0.5422   -0.5708 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6240    0.3242   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2853    0.2474   -1.1050 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6694   -0.6867   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4178    1.2235   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8957    2.0653   -1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4774    1.2265    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1711    0.6150    2.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3747    1.5983    3.3893 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.4238    2.7496    3.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9944    2.1467    3.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2019    0.6091    4.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0457   -0.7542    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7859   -0.6838    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3029    0.8129    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3484   -1.2311    3.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0062214 (11Z-eicosenoyl-CoA)


  Mrv1652309042000402D          

 76 78  0  0  1  0            999 V2000
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 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 57 66  1  0  0  0  0
 60 66  1  0  0  0  0
 55 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
 52 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  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>
HMDB0062214

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b12-11-/t30-,34?,35?,36+,40-/m1/s1

> <INCHI_KEY>
ZDRKXADSROCWCG-WWGPTAPKSA-N

> <FORMULA>
C41H72N7O17P3S

> <MOLECULAR_WEIGHT>
1060.04

> <EXACT_MASS>
1059.391826054

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
107.6911539891542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(11Z)-icos-11-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
2.2769330896395688

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8864429258961062

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191568826489903

> <JCHEM_PKA_STRONGEST_BASIC>
6.431293194740969

> <JCHEM_POLAR_SURFACE_AREA>
370.60999999999996

> <JCHEM_REFRACTIVITY>
257.21190000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-[2-({2-[(11Z)-icos-11-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062214 (11Z-eicosenoyl-CoA)

HMDB0062214
     RDKit          3D
11Z-eicosenoyl-CoA
141143  0  0  0  0  0  0  0  0999 V2000
   20.0921   -0.2738    1.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0595   -0.3901    3.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6850   -0.7083    2.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2432    0.3544    1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8418    0.0570    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8253   -1.2245    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   -1.6614   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8618   -0.8911   -1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3907    0.4475   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0906    0.7917   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9962   -0.1253   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035   -0.1871   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4496    1.1918   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7570    1.8204   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453    1.0294   -1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361    1.7201   -2.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549    1.0690   -3.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    0.9062   -2.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736    0.1520   -1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656   -1.2784   -1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1429   -1.7652   -2.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015   -2.2991   -0.0860 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -1.5075    1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506   -0.9863    1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -2.0111    1.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -2.0053    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -3.1299    0.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -0.8823   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -0.4846   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    0.6223   -0.8650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    1.1486   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810    2.2357   -1.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362    0.6931   -0.3395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4057   -0.3174    0.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    0.2283   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -0.9282   -2.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    1.3929   -2.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9243   -0.1702   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4621    0.8737    0.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4761    0.9787 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1217    1.5164    2.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1479    0.5285   -0.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8253   -1.0494    1.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3861   -1.5889    2.0653 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.7062   -1.0667    3.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4159   -3.2624    2.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5283   -1.0042    0.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4340   -0.1077    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3865    0.3266    0.4809 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1025   -0.7147   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2418   -0.2053   -0.6594 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.3608   -0.9533   -0.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3742   -2.0221    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6346   -2.4150    0.9517 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4582   -1.5921    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8209   -1.4997    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6704   -2.4219    0.8579 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4216   -0.5422   -0.5708 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6240    0.3242   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2853    0.2474   -1.1050 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6694   -0.6867   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4178    1.2235   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8957    2.0653   -1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4774    1.2265    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1711    0.6150    2.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3747    1.5983    3.3893 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.4238    2.7496    3.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9944    2.1467    3.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2019    0.6091    4.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0457   -0.7542    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7859   -0.6838    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3029    0.8129    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3484   -1.2311    3.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9840    0.5564    3.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8129   -1.6967    1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9592   -0.8443    3.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9267    0.3613    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2864    1.3671    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6186    0.9550    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1138   -0.0147    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2172   -2.0804    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6337   -1.2165   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5995   -2.7535   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8468   -1.8019    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1063   -1.5095   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6587   -0.7507   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0307    1.3200   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8135    1.8475   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2599   -1.1682   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002    0.2745   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5704   -0.5217    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1881   -0.8947   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792    1.0364    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2233    1.8894    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3940    1.9996   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3681    2.8061   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8903    0.7500   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    0.0466   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7362    1.6979   -3.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249    2.8271   -2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    1.6080   -4.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1227    0.0652   -3.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    1.9312   -2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661    0.4258   -3.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    0.0593   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835    0.5778   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196   -2.2198    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -0.6379    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -0.5850    2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -0.1024    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -3.2835    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    0.0071   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -1.2052   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -0.2394    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -1.3807   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563    2.6717   -2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0758    1.5641    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    0.0224    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034   -1.5081   -2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -1.6454   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -0.5913   -3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951    1.2638   -3.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9940    1.2547   -2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    2.3685   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6968   -0.9953    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6793   -0.5599   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9361    1.0075   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9871   -3.6737    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9689   -0.6648    2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9043    0.7780    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8644    0.8312   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2471   -0.3177   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4852   -2.5068    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4005   -2.9761    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5784   -2.5652    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0188    1.1262   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4455    1.4695    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7353    1.5482   -2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1382    2.2543    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0545    3.0930    3.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0491    0.0594    4.7791 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  2  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  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 51 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 66 68  1  0
 66 69  1  0
 64 49  1  0
 61 52  1  0
 61 55  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  2 73  1  0
  2 74  1  0
  3 75  1  0
  3 76  1  0
  4 77  1  0
  4 78  1  0
  5 79  1  0
  5 80  1  0
  6 81  1  0
  6 82  1  0
  7 83  1  0
  7 84  1  0
  8 85  1  0
  8 86  1  0
  9 87  1  0
 10 88  1  0
 11 89  1  0
 11 90  1  0
 12 91  1  0
 12 92  1  0
 13 93  1  0
 13 94  1  0
 14 95  1  0
 14 96  1  0
 15 97  1  0
 15 98  1  0
 16 99  1  0
 16100  1  0
 17101  1  0
 17102  1  0
 18103  1  0
 18104  1  0
 19105  1  0
 19106  1  0
 23107  1  0
 23108  1  0
 24109  1  0
 24110  1  0
 27111  1  0
 28112  1  0
 28113  1  0
 29114  1  0
 29115  1  0
 32116  1  0
 33117  1  1
 34118  1  0
 36119  1  0
 36120  1  0
 36121  1  0
 37122  1  0
 37123  1  0
 37124  1  0
 38125  1  0
 38126  1  0
 42127  1  0
 46128  1  0
 48129  1  0
 48130  1  0
 49131  1  6
 51132  1  6
 53133  1  0
 57134  1  0
 57135  1  0
 59136  1  0
 62137  1  0
 63138  1  0
 64139  1  0
 68140  1  0
 69141  1  0
M  END
Download

PDB for HMDB0062214 (11Z-eicosenoyl-CoA)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  H   UNK     0      34.339 -20.157   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      34.579 -18.636   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.381 -17.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.944 -18.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.746 -17.253   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.309 -17.806   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.111 -16.838   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.674 -17.391   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.476 -16.423   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.039 -16.976   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.016 -18.083   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      37.213 -19.051   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      36.255 -16.561   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.693 -16.008   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.890 -16.976   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.327 -16.423   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.525 -17.391   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      42.962 -16.838   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.202 -15.317   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      44.639 -14.763   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      45.837 -15.732   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      47.274 -15.178   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      47.514 -13.657   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      48.472 -16.146   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0      49.909 -15.593   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      51.107 -16.561   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      52.544 -16.008   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      53.742 -16.976   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      53.502 -18.498   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      55.179 -16.423   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      56.377 -17.391   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      57.814 -16.838   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      59.011 -17.806   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      58.772 -19.327   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      60.448 -17.253   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      60.209 -18.774   0.000  0.00  0.00           H+0
HETATM   37  O   UNK     0      61.646 -18.221   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      60.688 -15.732   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      62.209 -15.971   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      59.167 -15.492   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      60.928 -14.210   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      62.365 -13.657   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      62.604 -12.136   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      64.126 -12.375   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      61.083 -11.896   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      62.844 -10.615   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0      64.281 -10.062   0.000  0.00  0.00           P+0
HETATM   48  O   UNK     0      64.834 -11.499   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      63.728  -8.624   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      65.718  -9.508   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      65.958  -7.987   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      67.395  -7.434   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0      67.235  -8.966   0.000  0.00  0.00           H+0
HETATM   54  O   UNK     0      67.792  -5.946   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      69.330  -5.864   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0      70.862  -6.024   0.000  0.00  0.00           H+0
HETATM   57  N   UNK     0      70.168  -4.572   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      69.615  -3.135   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      70.811  -2.164   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      72.103  -3.002   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      73.590  -2.602   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      73.987  -1.114   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      74.680  -3.690   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      74.283  -5.178   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      72.796  -5.578   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      71.706  -4.490   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      69.883  -7.301   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0      70.205  -8.807   0.000  0.00  0.00           H+0
HETATM   69  O   UNK     0      71.371  -7.698   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      68.687  -8.271   0.000  0.00  0.00           C+0
HETATM   71  H   UNK     0      68.605  -6.734   0.000  0.00  0.00           H+0
HETATM   72  O   UNK     0      68.769  -9.809   0.000  0.00  0.00           O+0
HETATM   73  P   UNK     0      67.479 -10.649   0.000  0.00  0.00           P+0
HETATM   74  O   UNK     0      66.639  -9.358   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      68.319 -11.940   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      66.188 -11.489   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
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                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   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   22                                                       
CONECT   22   21   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 HMDB0062214 (11Z-eicosenoyl-CoA)

COMPND    HMDB0062214
HETATM    1  C1  UNL     1      20.092  -0.274   1.945  1.00  0.00           C  
HETATM    2  C2  UNL     1      19.060  -0.390   3.032  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.685  -0.708   2.452  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.243   0.354   1.509  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.842   0.057   0.934  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.825  -1.224   0.194  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.537  -1.661  -0.374  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.862  -0.891  -1.416  1.00  0.00           C  
HETATM    9  C9  UNL     1      13.391   0.447  -1.148  1.00  0.00           C  
HETATM   10  C10 UNL     1      12.091   0.792  -1.197  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.996  -0.125  -1.521  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.004  -0.187  -0.361  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.450   1.192  -0.069  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.757   1.820  -1.219  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.545   1.029  -1.712  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.936   1.720  -2.873  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.755   1.069  -3.426  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.508   0.906  -2.704  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.374   0.152  -1.452  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.766  -1.278  -1.519  1.00  0.00           C  
HETATM   21  O1  UNL     1       5.143  -1.765  -2.589  1.00  0.00           O  
HETATM   22  S1  UNL     1       4.701  -2.299  -0.086  1.00  0.00           S  
HETATM   23  C21 UNL     1       4.265  -1.507   1.426  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.851  -0.986   1.525  1.00  0.00           C  
HETATM   25  N1  UNL     1       1.872  -2.011   1.333  1.00  0.00           N  
HETATM   26  C23 UNL     1       0.858  -2.005   0.572  1.00  0.00           C  
HETATM   27  O2  UNL     1       0.044  -3.130   0.556  1.00  0.00           O  
HETATM   28  C24 UNL     1       0.496  -0.882  -0.293  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.969  -0.485  -0.010  1.00  0.00           C  
HETATM   30  N2  UNL     1      -1.278   0.622  -0.865  1.00  0.00           N  
HETATM   31  C26 UNL     1      -2.419   1.149  -1.026  1.00  0.00           C  
HETATM   32  O3  UNL     1      -2.581   2.236  -1.903  1.00  0.00           O  
HETATM   33  C27 UNL     1      -3.636   0.693  -0.339  1.00  0.00           C  
HETATM   34  O4  UNL     1      -3.406  -0.317   0.579  1.00  0.00           O  
HETATM   35  C28 UNL     1      -4.692   0.228  -1.326  1.00  0.00           C  
HETATM   36  C29 UNL     1      -4.230  -0.928  -2.176  1.00  0.00           C  
HETATM   37  C30 UNL     1      -4.944   1.393  -2.264  1.00  0.00           C  
HETATM   38  C31 UNL     1      -5.924  -0.170  -0.582  1.00  0.00           C  
HETATM   39  O5  UNL     1      -6.462   0.874   0.161  1.00  0.00           O  
HETATM   40  P1  UNL     1      -7.859   0.476   0.979  1.00  0.00           P  
HETATM   41  O6  UNL     1      -8.122   1.516   2.043  1.00  0.00           O  
HETATM   42  O7  UNL     1      -9.148   0.529  -0.130  1.00  0.00           O  
HETATM   43  O8  UNL     1      -7.825  -1.049   1.695  1.00  0.00           O  
HETATM   44  P2  UNL     1      -9.386  -1.589   2.065  1.00  0.00           P  
HETATM   45  O9  UNL     1      -9.706  -1.067   3.448  1.00  0.00           O  
HETATM   46  O10 UNL     1      -9.416  -3.262   2.142  1.00  0.00           O  
HETATM   47  O11 UNL     1     -10.528  -1.004   0.999  1.00  0.00           O  
HETATM   48  C32 UNL     1     -11.434  -0.108   1.556  1.00  0.00           C  
HETATM   49  C33 UNL     1     -12.387   0.327   0.481  1.00  0.00           C  
HETATM   50  O12 UNL     1     -13.102  -0.715  -0.064  1.00  0.00           O  
HETATM   51  C34 UNL     1     -14.242  -0.205  -0.659  1.00  0.00           C  
HETATM   52  N3  UNL     1     -15.361  -0.953  -0.124  1.00  0.00           N  
HETATM   53  C35 UNL     1     -15.374  -2.022   0.693  1.00  0.00           C  
HETATM   54  N4  UNL     1     -16.635  -2.415   0.952  1.00  0.00           N  
HETATM   55  C36 UNL     1     -17.458  -1.592   0.295  1.00  0.00           C  
HETATM   56  C37 UNL     1     -18.821  -1.500   0.180  1.00  0.00           C  
HETATM   57  N5  UNL     1     -19.670  -2.422   0.858  1.00  0.00           N  
HETATM   58  N6  UNL     1     -19.422  -0.542  -0.571  1.00  0.00           N  
HETATM   59  C38 UNL     1     -18.624   0.324  -1.207  1.00  0.00           C  
HETATM   60  N7  UNL     1     -17.285   0.247  -1.105  1.00  0.00           N  
HETATM   61  C39 UNL     1     -16.669  -0.687  -0.371  1.00  0.00           C  
HETATM   62  C40 UNL     1     -14.418   1.223  -0.195  1.00  0.00           C  
HETATM   63  O13 UNL     1     -13.896   2.065  -1.192  1.00  0.00           O  
HETATM   64  C41 UNL     1     -13.477   1.226   1.021  1.00  0.00           C  
HETATM   65  O14 UNL     1     -14.171   0.615   2.034  1.00  0.00           O  
HETATM   66  P3  UNL     1     -14.375   1.598   3.389  1.00  0.00           P  
HETATM   67  O15 UNL     1     -13.424   2.750   3.430  1.00  0.00           O  
HETATM   68  O16 UNL     1     -15.994   2.147   3.336  1.00  0.00           O  
HETATM   69  O17 UNL     1     -14.202   0.609   4.763  1.00  0.00           O  
HETATM   70  H1  UNL     1      21.046  -0.754   2.265  1.00  0.00           H  
HETATM   71  H2  UNL     1      19.786  -0.684   0.981  1.00  0.00           H  
HETATM   72  H3  UNL     1      20.303   0.813   1.791  1.00  0.00           H  
HETATM   73  H4  UNL     1      19.348  -1.231   3.689  1.00  0.00           H  
HETATM   74  H5  UNL     1      18.984   0.556   3.604  1.00  0.00           H  
HETATM   75  H6  UNL     1      17.813  -1.697   1.945  1.00  0.00           H  
HETATM   76  H7  UNL     1      16.959  -0.844   3.262  1.00  0.00           H  
HETATM   77  H8  UNL     1      17.927   0.361   0.619  1.00  0.00           H  
HETATM   78  H9  UNL     1      17.286   1.367   1.922  1.00  0.00           H  
HETATM   79  H10 UNL     1      15.619   0.955   0.334  1.00  0.00           H  
HETATM   80  H11 UNL     1      15.114  -0.015   1.771  1.00  0.00           H  
HETATM   81  H12 UNL     1      16.217  -2.080   0.854  1.00  0.00           H  
HETATM   82  H13 UNL     1      16.634  -1.217  -0.630  1.00  0.00           H  
HETATM   83  H14 UNL     1      14.599  -2.753  -0.723  1.00  0.00           H  
HETATM   84  H15 UNL     1      13.847  -1.802   0.547  1.00  0.00           H  
HETATM   85  H16 UNL     1      13.106  -1.509  -1.987  1.00  0.00           H  
HETATM   86  H17 UNL     1      14.659  -0.751  -2.264  1.00  0.00           H  
HETATM   87  H18 UNL     1      14.031   1.320  -0.924  1.00  0.00           H  
HETATM   88  H19 UNL     1      11.814   1.847  -0.977  1.00  0.00           H  
HETATM   89  H20 UNL     1      11.260  -1.168  -1.728  1.00  0.00           H  
HETATM   90  H21 UNL     1      10.500   0.275  -2.436  1.00  0.00           H  
HETATM   91  H22 UNL     1      10.570  -0.522   0.529  1.00  0.00           H  
HETATM   92  H23 UNL     1       9.188  -0.895  -0.532  1.00  0.00           H  
HETATM   93  H24 UNL     1       8.679   1.036   0.741  1.00  0.00           H  
HETATM   94  H25 UNL     1      10.223   1.889   0.301  1.00  0.00           H  
HETATM   95  H26 UNL     1       9.394   2.000  -2.098  1.00  0.00           H  
HETATM   96  H27 UNL     1       8.368   2.806  -0.886  1.00  0.00           H  
HETATM   97  H28 UNL     1       6.890   0.750  -0.882  1.00  0.00           H  
HETATM   98  H29 UNL     1       7.995   0.047  -2.055  1.00  0.00           H  
HETATM   99  H30 UNL     1       7.736   1.698  -3.691  1.00  0.00           H  
HETATM  100  H31 UNL     1       6.825   2.827  -2.712  1.00  0.00           H  
HETATM  101  H32 UNL     1       5.499   1.608  -4.414  1.00  0.00           H  
HETATM  102  H33 UNL     1       6.123   0.065  -3.865  1.00  0.00           H  
HETATM  103  H34 UNL     1       4.005   1.931  -2.570  1.00  0.00           H  
HETATM  104  H35 UNL     1       3.766   0.426  -3.439  1.00  0.00           H  
HETATM  105  H36 UNL     1       3.212   0.059  -1.304  1.00  0.00           H  
HETATM  106  H37 UNL     1       4.683   0.578  -0.514  1.00  0.00           H  
HETATM  107  H38 UNL     1       4.420  -2.220   2.280  1.00  0.00           H  
HETATM  108  H39 UNL     1       4.918  -0.638   1.698  1.00  0.00           H  
HETATM  109  H40 UNL     1       2.750  -0.585   2.595  1.00  0.00           H  
HETATM  110  H41 UNL     1       2.724  -0.102   0.912  1.00  0.00           H  
HETATM  111  H42 UNL     1      -0.691  -3.283   1.240  1.00  0.00           H  
HETATM  112  H43 UNL     1       1.124   0.007  -0.219  1.00  0.00           H  
HETATM  113  H44 UNL     1       0.553  -1.205  -1.376  1.00  0.00           H  
HETATM  114  H45 UNL     1      -1.099  -0.239   1.044  1.00  0.00           H  
HETATM  115  H46 UNL     1      -1.579  -1.381  -0.334  1.00  0.00           H  
HETATM  116  H47 UNL     1      -1.756   2.672  -2.318  1.00  0.00           H  
HETATM  117  H48 UNL     1      -4.076   1.564   0.192  1.00  0.00           H  
HETATM  118  H49 UNL     1      -3.524   0.022   1.498  1.00  0.00           H  
HETATM  119  H50 UNL     1      -5.103  -1.508  -2.547  1.00  0.00           H  
HETATM  120  H51 UNL     1      -3.608  -1.645  -1.597  1.00  0.00           H  
HETATM  121  H52 UNL     1      -3.651  -0.591  -3.060  1.00  0.00           H  
HETATM  122  H53 UNL     1      -4.295   1.264  -3.145  1.00  0.00           H  
HETATM  123  H54 UNL     1      -5.994   1.255  -2.650  1.00  0.00           H  
HETATM  124  H55 UNL     1      -4.904   2.368  -1.782  1.00  0.00           H  
HETATM  125  H56 UNL     1      -5.697  -0.995   0.118  1.00  0.00           H  
HETATM  126  H57 UNL     1      -6.679  -0.560  -1.301  1.00  0.00           H  
HETATM  127  H58 UNL     1      -8.936   1.007  -0.947  1.00  0.00           H  
HETATM  128  H59 UNL     1      -8.987  -3.674   1.374  1.00  0.00           H  
HETATM  129  H60 UNL     1     -11.969  -0.665   2.347  1.00  0.00           H  
HETATM  130  H61 UNL     1     -10.904   0.778   1.947  1.00  0.00           H  
HETATM  131  H62 UNL     1     -11.864   0.831  -0.359  1.00  0.00           H  
HETATM  132  H63 UNL     1     -14.247  -0.318  -1.755  1.00  0.00           H  
HETATM  133  H64 UNL     1     -14.485  -2.507   1.092  1.00  0.00           H  
HETATM  134  H65 UNL     1     -20.400  -2.976   0.361  1.00  0.00           H  
HETATM  135  H66 UNL     1     -19.578  -2.565   1.885  1.00  0.00           H  
HETATM  136  H67 UNL     1     -19.019   1.126  -1.834  1.00  0.00           H  
HETATM  137  H68 UNL     1     -15.445   1.470   0.065  1.00  0.00           H  
HETATM  138  H69 UNL     1     -13.735   1.548  -2.040  1.00  0.00           H  
HETATM  139  H70 UNL     1     -13.138   2.254   1.245  1.00  0.00           H  
HETATM  140  H71 UNL     1     -16.054   3.093   3.566  1.00  0.00           H  
HETATM  141  H72 UNL     1     -15.049   0.059   4.779  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   73   74
CONECT    3    4   75   76
CONECT    4    5   77   78
CONECT    5    6   79   80
CONECT    6    7   81   82
CONECT    7    8   83   84
CONECT    8    9   85   86
CONECT    9   10   10   87
CONECT   10   11   88
CONECT   11   12   89   90
CONECT   12   13   91   92
CONECT   13   14   93   94
CONECT   14   15   95   96
CONECT   15   16   97   98
CONECT   16   17   99  100
CONECT   17   18  101  102
CONECT   18   19  103  104
CONECT   19   20  105  106
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24  107  108
CONECT   24   25  109  110
CONECT   25   26   26
CONECT   26   27   28
CONECT   27  111
CONECT   28   29  112  113
CONECT   29   30  114  115
CONECT   30   31   31
CONECT   31   32   33
CONECT   32  116
CONECT   33   34   35  117
CONECT   34  118
CONECT   35   36   37   38
CONECT   36  119  120  121
CONECT   37  122  123  124
CONECT   38   39  125  126
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  127
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  128
CONECT   47   48
CONECT   48   49  129  130
CONECT   49   50   64  131
CONECT   50   51
CONECT   51   52   62  132
CONECT   52   53   61
CONECT   53   54   54  133
CONECT   54   55
CONECT   55   56   56   61
CONECT   56   57   58
CONECT   57  134  135
CONECT   58   59   59
CONECT   59   60  136
CONECT   60   61   61
CONECT   62   63   64  137
CONECT   63  138
CONECT   64   65  139
CONECT   65   66
CONECT   66   67   67   68   69
CONECT   68  140
CONECT   69  141
END
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SMILES for HMDB0062214 (11Z-eicosenoyl-CoA)

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O
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INCHI for HMDB0062214 (11Z-eicosenoyl-CoA)

InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b12-11-/t30-,34?,35?,36+,40-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(11Z)-icos-11-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidateGenerator
(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(11Z)-icos-11-enoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidateGenerator
(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(11Z)-icos-11-enoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acidGenerator
Chemical FormulaC41H72N7O17P3S
Average Molecular Weight1060.04
Monoisotopic Molecular Weight1059.391826054
IUPAC Name(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(11Z)-icos-11-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid
Traditional Name(2R)-4-[({[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-[2-({2-[(11Z)-icos-11-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O
InChI Identifier
InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b12-11-/t30-,34?,35?,36+,40-/m1/s1
InChI KeyZDRKXADSROCWCG-WWGPTAPKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-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
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.53 g/lALOGPS
LogP3.36ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.66ALOGPS
logP2.28ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)6.43ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area370.61 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity257.21 m³·mol⁻¹ChemAxon
Polarizability107.69 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-323.72130932474
DeepCCS[M+Na]+297.51130932474
AllCCS[M+H]+303.332859911
AllCCS[M+H-H2O]+303.832859911
AllCCS[M+NH4]+302.832859911
AllCCS[M+Na]+302.632859911
AllCCS[M-H]-309.132859911
AllCCS[M+Na-2H]-315.232859911
AllCCS[M+HCOO]-321.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z-eicosenoyl-CoA 10V, Positive-QTOFsplash10-000i-4905410200-91f05fd62c4b30b87a252017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z-eicosenoyl-CoA 20V, Positive-QTOFsplash10-000i-1916320000-563e5fa08bc2ad3582af2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z-eicosenoyl-CoA 40V, Positive-QTOFsplash10-000i-1902200000-de36e618d29ed6cdaab52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z-eicosenoyl-CoA 10V, Negative-QTOFsplash10-0563-9741331500-b0e3b56322f5a06368e52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z-eicosenoyl-CoA 20V, Negative-QTOFsplash10-001i-4910210100-b7d221987f1da5dc2a982017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z-eicosenoyl-CoA 40V, Negative-QTOFsplash10-057i-5900000000-07cf89788db1a074c5742017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z-eicosenoyl-CoA 10V, Negative-QTOFsplash10-0a4i-9000000000-fec77b81c1088dc5ce252021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z-eicosenoyl-CoA 20V, Negative-QTOFsplash10-0a6r-9000102100-78b098ab02a34627ae432021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z-eicosenoyl-CoA 40V, Negative-QTOFsplash10-004i-9000200201-19f00aa3945add251a6d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z-eicosenoyl-CoA 10V, Positive-QTOFsplash10-03di-9000000000-178d4e82024824396edc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z-eicosenoyl-CoA 20V, Positive-QTOFsplash10-0gzc-7000100319-499d42e483681ce5e6652021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z-eicosenoyl-CoA 40V, Positive-QTOFsplash10-0udi-0000590000-7567d27e0ec5662886832021-09-25Wishart 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 Compound52922043
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.