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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-16 03:35:38 UTC

Update Date

2022-03-07 03:17:50 UTC

HMDB ID

HMDB0062229

Secondary Accession Numbers

HMDB62229

Metabolite Identification

Common Name

(2E)-Pentadecenoyl-CoA

Description

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-(pentadec-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms. 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-(pentadec-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652305171807442D          

 64 66  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
   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
  1 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 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
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 44 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 57 42  1  0  0  0  0
 54 45  1  0  0  0  0
 54 48  1  0  0  0  0
 61 21  1  0  0  0  0
 62 25  1  0  0  0  0
 63 59  1  0  0  0  0
 64 59  1  0  0  0  0
M  END

HMDB0062229
     RDKit          3D
(2E)-Pentadecenoyl-CoA
126128  0  0  0  0  0  0  0  0999 V2000
   15.9207   -4.8312    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7456   -3.3248    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6503   -2.6450   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5608   -1.1462   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1291   -0.6733   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0739    0.8136   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8335    1.5141   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5848    1.3364   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    0.0311   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6089    0.2367    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7977   -1.0139    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574   -0.8060    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    0.0007    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    0.6628    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5600    0.9361   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280    0.4870   -1.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6392    1.9954   -2.2965 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064    2.4139   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562    1.2502   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    1.7129   -1.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    1.1760   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    0.1550    0.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    1.6224    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    2.7399   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475    3.1713    0.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    2.4634    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    1.2398   -0.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939    2.9419    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987    1.9726    1.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3078    3.1452   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5746    3.6394    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503    4.2205   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743    1.9073   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817    0.9064   -0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033   -0.5073   -0.8781 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.7620   -1.6521   -0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502   -0.4124   -2.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1648   -0.8275   -0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4475   -1.1902    0.9004 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.4813    0.1145    1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1591   -2.1021    1.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8948   -1.9860    1.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9923   -1.1260    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2830   -1.8857    1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3567   -1.0393    1.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3955   -1.6627    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3367   -0.6950    0.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4361   -1.0087   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1036    0.1265   -0.8986 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4269    1.1750   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5931    2.5427   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7162    3.0771   -1.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6612    3.2892    0.1965 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5919    2.7628    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4191    1.4295    0.8377 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3181    0.6399    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6550   -2.2909   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4062   -3.2610   -1.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4595   -2.8759    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7624   -4.1069    0.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6773   -5.3089    0.2980 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.4165   -6.5372   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6010   -4.7261   -0.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7768   -5.7604    1.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8540   -5.0935    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9585   -5.0534   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0751   -5.3666    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6811   -3.0716    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9355   -3.0117    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6860   -2.9595   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4501   -3.0396   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2172   -0.6914   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8594   -0.8027    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5488   -1.0509    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6963   -1.1500   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3738    1.1168    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9469    1.2295   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0652    2.6434   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6144    1.3599   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7089    1.6618    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8457    2.0946   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5592   -0.2698   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3955   -0.8027    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0399    1.0808    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0411    0.5128    1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6014   -1.4319   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4466   -1.7903    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1104   -1.8607    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7979   -0.5174    2.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266    0.1008    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517    1.2112    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256    3.2514   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    2.7861   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4670    0.3784   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    0.9080   -2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -0.6080    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673    0.7936    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006    1.9250    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    2.4084   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    3.5829   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    0.3757    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319    3.9038    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914    1.7498    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9177    2.8751    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3240    3.8089   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3992    4.6257    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7795    4.2227   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912    3.9772   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629    5.2236   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690    2.0821   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    1.6224   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800   -1.2453   -2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405   -1.5352    2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9892   -0.5363    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8275   -0.4072    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1995   -2.4047    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8560   -2.4711    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7879   -1.9912   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6883    3.2313   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5953    3.3335   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8741    3.4314    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2902   -1.4953   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1819   -3.1573   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5664   -2.9255   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0976   -4.5617   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0684   -6.6520    2.0070 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  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 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
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
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 38 39  1  0
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 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
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 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 46 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 61 64  1  0
 59 44  1  0
 56 47  1  0
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  1 65  1  0
  1 66  1  0
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  3 70  1  0
  3 71  1  0
  4 72  1  0
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 12 88  1  0
 12 89  1  0
 13 90  1  0
 14 91  1  0
 18 92  1  0
 18 93  1  0
 19 94  1  0
 19 95  1  0
 22 96  1  0
 23 97  1  0
 23 98  1  0
 24 99  1  0
 24100  1  0
 27101  1  0
 28102  1  0
 29103  1  0
 31104  1  0
 31105  1  0
 31106  1  0
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 37112  1  0
 41113  1  0
 43114  1  0
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 57122  1  0
 58123  1  0
 59124  1  0
 63125  1  0
 64126  1  0
M  END


  Mrv1652305171807442D          

 64 66  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
   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
  1 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 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
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 44 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 57 42  1  0  0  0  0
 54 45  1  0  0  0  0
 54 48  1  0  0  0  0
 61 21  1  0  0  0  0
 62 25  1  0  0  0  0
 63 59  1  0  0  0  0
 64 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062229

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC=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/C36H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h15-16,23-25,29-31,35,46-47H,4-14,17-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)

> <INCHI_KEY>
BUFWYEICGKLDLP-UHFFFAOYSA-N

> <FORMULA>
C36H62N7O17P3S

> <MOLECULAR_WEIGHT>
989.91

> <EXACT_MASS>
989.313575732

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
98.5871195702227

> <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-(pentadec-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
0.6472369465230887

> <ALOGPS_LOGS>
-2.59

> <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>
234.18360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e+00 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-(pentadec-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062229
     RDKit          3D
(2E)-Pentadecenoyl-CoA
126128  0  0  0  0  0  0  0  0999 V2000
   15.9207   -4.8312    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7456   -3.3248    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6503   -2.6450   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5608   -1.1462   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1291   -0.6733   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0739    0.8136   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8335    1.5141   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5848    1.3364   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    0.0311   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6089    0.2367    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7977   -1.0139    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574   -0.8060    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    0.0007    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    0.6628    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5600    0.9361   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
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HETATM   55  C   UNK     0       5.357 -24.592   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.826 -24.431   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.388 -23.448   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       6.067 -21.942   0.000  0.00  0.00           O+0
HETATM   59  P   UNK     0       7.212 -20.911   0.000  0.00  0.00           P+0
HETATM   60  O   UNK     0       8.242 -22.056   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      19.798 -10.984   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      14.463 -10.984   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.181 -19.767   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.356 -19.881   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
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                                                            
CONECT   14    1   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   61                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   62                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   57                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   55                                                  
CONECT   45   44   46   54                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   54                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   45   48                                                  
CONECT   55   44   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   42                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   63   64                                             
CONECT   60   59                                                            
CONECT   61   21                                                            
CONECT   62   25                                                            
CONECT   63   59                                                            
CONECT   64   59                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

COMPND    HMDB0062229
HETATM    1  C1  UNL     1      15.921  -4.831   0.581  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.746  -3.325   0.717  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.650  -2.645  -0.281  1.00  0.00           C  
HETATM    4  C4  UNL     1      16.561  -1.146  -0.229  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.129  -0.673  -0.530  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.074   0.814  -0.477  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.834   1.514  -0.800  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.585   1.336  -0.066  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.898   0.031  -0.049  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.609   0.237   0.778  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.798  -1.014   0.879  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.557  -0.806   1.629  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.460   0.001   1.196  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.066   0.663   0.175  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.560   0.936  -1.138  1.00  0.00           C  
HETATM   16  O1  UNL     1       8.628   0.487  -1.592  1.00  0.00           O  
HETATM   17  S1  UNL     1       6.639   1.995  -2.297  1.00  0.00           S  
HETATM   18  C16 UNL     1       5.006   2.414  -1.667  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.056   1.250  -1.648  1.00  0.00           C  
HETATM   20  N1  UNL     1       2.785   1.713  -1.106  1.00  0.00           N  
HETATM   21  C18 UNL     1       2.307   1.176  -0.036  1.00  0.00           C  
HETATM   22  O2  UNL     1       3.012   0.155   0.594  1.00  0.00           O  
HETATM   23  C19 UNL     1       1.030   1.622   0.533  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.402   2.740  -0.272  1.00  0.00           C  
HETATM   25  N2  UNL     1      -0.848   3.171   0.295  1.00  0.00           N  
HETATM   26  C21 UNL     1      -1.934   2.463   0.224  1.00  0.00           C  
HETATM   27  O3  UNL     1      -1.900   1.240  -0.423  1.00  0.00           O  
HETATM   28  C22 UNL     1      -3.194   2.942   0.818  1.00  0.00           C  
HETATM   29  O4  UNL     1      -3.599   1.973   1.751  1.00  0.00           O  
HETATM   30  C23 UNL     1      -4.308   3.145  -0.163  1.00  0.00           C  
HETATM   31  C24 UNL     1      -5.575   3.639   0.522  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.950   4.221  -1.185  1.00  0.00           C  
HETATM   33  C26 UNL     1      -4.674   1.907  -0.923  1.00  0.00           C  
HETATM   34  O5  UNL     1      -5.082   0.906  -0.043  1.00  0.00           O  
HETATM   35  P1  UNL     1      -5.503  -0.507  -0.878  1.00  0.00           P  
HETATM   36  O6  UNL     1      -4.762  -1.652  -0.229  1.00  0.00           O  
HETATM   37  O7  UNL     1      -5.050  -0.412  -2.506  1.00  0.00           O  
HETATM   38  O8  UNL     1      -7.165  -0.828  -0.724  1.00  0.00           O  
HETATM   39  P2  UNL     1      -7.448  -1.190   0.900  1.00  0.00           P  
HETATM   40  O9  UNL     1      -7.481   0.115   1.663  1.00  0.00           O  
HETATM   41  O10 UNL     1      -6.159  -2.102   1.542  1.00  0.00           O  
HETATM   42  O11 UNL     1      -8.895  -1.986   1.136  1.00  0.00           O  
HETATM   43  C27 UNL     1      -9.992  -1.126   1.125  1.00  0.00           C  
HETATM   44  C28 UNL     1     -11.283  -1.886   1.341  1.00  0.00           C  
HETATM   45  O12 UNL     1     -12.357  -1.039   1.328  1.00  0.00           O  
HETATM   46  C29 UNL     1     -13.396  -1.663   0.648  1.00  0.00           C  
HETATM   47  N3  UNL     1     -14.337  -0.695   0.134  1.00  0.00           N  
HETATM   48  C30 UNL     1     -15.436  -1.009  -0.563  1.00  0.00           C  
HETATM   49  N4  UNL     1     -16.104   0.126  -0.899  1.00  0.00           N  
HETATM   50  C31 UNL     1     -15.427   1.175  -0.413  1.00  0.00           C  
HETATM   51  C32 UNL     1     -15.593   2.543  -0.426  1.00  0.00           C  
HETATM   52  N5  UNL     1     -16.716   3.077  -1.081  1.00  0.00           N  
HETATM   53  N6  UNL     1     -14.661   3.289   0.197  1.00  0.00           N  
HETATM   54  C33 UNL     1     -13.592   2.763   0.819  1.00  0.00           C  
HETATM   55  N7  UNL     1     -13.419   1.429   0.838  1.00  0.00           N  
HETATM   56  C34 UNL     1     -14.318   0.640   0.233  1.00  0.00           C  
HETATM   57  C35 UNL     1     -12.655  -2.291  -0.517  1.00  0.00           C  
HETATM   58  O13 UNL     1     -13.406  -3.261  -1.167  1.00  0.00           O  
HETATM   59  C36 UNL     1     -11.460  -2.876   0.207  1.00  0.00           C  
HETATM   60  O14 UNL     1     -11.762  -4.107   0.779  1.00  0.00           O  
HETATM   61  P3  UNL     1     -10.677  -5.309   0.298  1.00  0.00           P  
HETATM   62  O15 UNL     1     -11.417  -6.537  -0.190  1.00  0.00           O  
HETATM   63  O16 UNL     1      -9.601  -4.726  -0.869  1.00  0.00           O  
HETATM   64  O17 UNL     1      -9.777  -5.760   1.656  1.00  0.00           O  
HETATM   65  H1  UNL     1      16.854  -5.093   1.122  1.00  0.00           H  
HETATM   66  H2  UNL     1      15.958  -5.053  -0.501  1.00  0.00           H  
HETATM   67  H3  UNL     1      15.075  -5.367   1.045  1.00  0.00           H  
HETATM   68  H4  UNL     1      14.681  -3.072   0.440  1.00  0.00           H  
HETATM   69  H5  UNL     1      15.935  -3.012   1.749  1.00  0.00           H  
HETATM   70  H6  UNL     1      17.686  -2.959  -0.040  1.00  0.00           H  
HETATM   71  H7  UNL     1      16.450  -3.040  -1.302  1.00  0.00           H  
HETATM   72  H8  UNL     1      17.217  -0.691  -0.990  1.00  0.00           H  
HETATM   73  H9  UNL     1      16.859  -0.803   0.770  1.00  0.00           H  
HETATM   74  H10 UNL     1      14.549  -1.051   0.368  1.00  0.00           H  
HETATM   75  H11 UNL     1      14.696  -1.150  -1.410  1.00  0.00           H  
HETATM   76  H12 UNL     1      15.374   1.117   0.580  1.00  0.00           H  
HETATM   77  H13 UNL     1      15.947   1.229  -1.076  1.00  0.00           H  
HETATM   78  H14 UNL     1      14.065   2.643  -0.760  1.00  0.00           H  
HETATM   79  H15 UNL     1      13.614   1.360  -1.910  1.00  0.00           H  
HETATM   80  H16 UNL     1      12.709   1.662   1.016  1.00  0.00           H  
HETATM   81  H17 UNL     1      11.846   2.095  -0.460  1.00  0.00           H  
HETATM   82  H18 UNL     1      11.559  -0.270  -1.081  1.00  0.00           H  
HETATM   83  H19 UNL     1      12.395  -0.803   0.446  1.00  0.00           H  
HETATM   84  H20 UNL     1      10.040   1.081   0.470  1.00  0.00           H  
HETATM   85  H21 UNL     1      11.041   0.513   1.803  1.00  0.00           H  
HETATM   86  H22 UNL     1       9.601  -1.432  -0.123  1.00  0.00           H  
HETATM   87  H23 UNL     1      10.447  -1.790   1.441  1.00  0.00           H  
HETATM   88  H24 UNL     1       8.110  -1.861   1.826  1.00  0.00           H  
HETATM   89  H25 UNL     1       8.798  -0.517   2.725  1.00  0.00           H  
HETATM   90  H26 UNL     1       6.627   0.101   2.047  1.00  0.00           H  
HETATM   91  H27 UNL     1       6.052   1.211   0.328  1.00  0.00           H  
HETATM   92  H28 UNL     1       4.626   3.251  -2.305  1.00  0.00           H  
HETATM   93  H29 UNL     1       5.067   2.786  -0.611  1.00  0.00           H  
HETATM   94  H30 UNL     1       4.467   0.378  -1.143  1.00  0.00           H  
HETATM   95  H31 UNL     1       3.819   0.908  -2.706  1.00  0.00           H  
HETATM   96  H32 UNL     1       2.496  -0.608   1.024  1.00  0.00           H  
HETATM   97  H33 UNL     1       0.267   0.794   0.594  1.00  0.00           H  
HETATM   98  H34 UNL     1       1.201   1.925   1.582  1.00  0.00           H  
HETATM   99  H35 UNL     1       0.307   2.408  -1.324  1.00  0.00           H  
HETATM  100  H36 UNL     1       1.104   3.583  -0.258  1.00  0.00           H  
HETATM  101  H37 UNL     1      -2.174   0.376   0.024  1.00  0.00           H  
HETATM  102  H38 UNL     1      -3.032   3.904   1.377  1.00  0.00           H  
HETATM  103  H39 UNL     1      -2.791   1.750   2.269  1.00  0.00           H  
HETATM  104  H40 UNL     1      -5.918   2.875   1.252  1.00  0.00           H  
HETATM  105  H41 UNL     1      -6.324   3.809  -0.286  1.00  0.00           H  
HETATM  106  H42 UNL     1      -5.399   4.626   1.021  1.00  0.00           H  
HETATM  107  H43 UNL     1      -4.779   4.223  -1.931  1.00  0.00           H  
HETATM  108  H44 UNL     1      -2.991   3.977  -1.682  1.00  0.00           H  
HETATM  109  H45 UNL     1      -3.963   5.224  -0.713  1.00  0.00           H  
HETATM  110  H46 UNL     1      -5.569   2.082  -1.587  1.00  0.00           H  
HETATM  111  H47 UNL     1      -3.860   1.622  -1.593  1.00  0.00           H  
HETATM  112  H48 UNL     1      -4.580  -1.245  -2.786  1.00  0.00           H  
HETATM  113  H49 UNL     1      -5.541  -1.535   2.050  1.00  0.00           H  
HETATM  114  H50 UNL     1      -9.989  -0.536   0.200  1.00  0.00           H  
HETATM  115  H51 UNL     1      -9.827  -0.407   1.959  1.00  0.00           H  
HETATM  116  H52 UNL     1     -11.200  -2.405   2.321  1.00  0.00           H  
HETATM  117  H53 UNL     1     -13.856  -2.471   1.222  1.00  0.00           H  
HETATM  118  H54 UNL     1     -15.788  -1.991  -0.844  1.00  0.00           H  
HETATM  119  H55 UNL     1     -16.688   3.231  -2.110  1.00  0.00           H  
HETATM  120  H56 UNL     1     -17.595   3.333  -0.585  1.00  0.00           H  
HETATM  121  H57 UNL     1     -12.874   3.431   1.305  1.00  0.00           H  
HETATM  122  H58 UNL     1     -12.290  -1.495  -1.204  1.00  0.00           H  
HETATM  123  H59 UNL     1     -13.182  -3.157  -2.146  1.00  0.00           H  
HETATM  124  H60 UNL     1     -10.566  -2.925  -0.448  1.00  0.00           H  
HETATM  125  H61 UNL     1     -10.098  -4.562  -1.700  1.00  0.00           H  
HETATM  126  H62 UNL     1     -10.068  -6.652   2.007  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4   70   71
CONECT    4    5   72   73
CONECT    5    6   74   75
CONECT    6    7   76   77
CONECT    7    8   78   79
CONECT    8    9   80   81
CONECT    9   10   82   83
CONECT   10   11   84   85
CONECT   11   12   86   87
CONECT   12   13   88   89
CONECT   13   14   14   90
CONECT   14   15   91
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   92   93
CONECT   19   20   94   95
CONECT   20   21   21
CONECT   21   22   23
CONECT   22   96
CONECT   23   24   97   98
CONECT   24   25   99  100
CONECT   25   26   26
CONECT   26   27   28
CONECT   27  101
CONECT   28   29   30  102
CONECT   29  103
CONECT   30   31   32   33
CONECT   31  104  105  106
CONECT   32  107  108  109
CONECT   33   34  110  111
CONECT   34   35
CONECT   35   36   36   37   38
CONECT   37  112
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  113
CONECT   42   43
CONECT   43   44  114  115
CONECT   44   45   59  116
CONECT   45   46
CONECT   46   47   57  117
CONECT   47   48   56
CONECT   48   49   49  118
CONECT   49   50
CONECT   50   51   51   56
CONECT   51   52   53
CONECT   52  119  120
CONECT   53   54   54
CONECT   54   55  121
CONECT   55   56   56
CONECT   57   58   59  122
CONECT   58  123
CONECT   59   60  124
CONECT   60   61
CONECT   61   62   62   63   64
CONECT   63  125
CONECT   64  126
END

HMDB0062229
     RDKit          3D
(2E)-Pentadecenoyl-CoA
126128  0  0  0  0  0  0  0  0999 V2000
   15.9207   -4.8312    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7456   -3.3248    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6503   -2.6450   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5608   -1.1462   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1291   -0.6733   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0739    0.8136   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8335    1.5141   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5848    1.3364   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    0.0311   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6089    0.2367    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7977   -1.0139    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574   -0.8060    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    0.0007    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    0.6628    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5600    0.9361   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280    0.4870   -1.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6392    1.9954   -2.2965 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064    2.4139   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562    1.2502   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    1.7129   -1.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    1.1760   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    0.1550    0.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    1.6224    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    2.7399   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475    3.1713    0.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    2.4634    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    1.2398   -0.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
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-(pentadec-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidate	Generator
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-(pentadec-2-enoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidate	Generator
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-(pentadec-2-enoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid	Generator
(e)-2-Pentadecenoyl-CoA(4-)	HMDB
(e)-Pentadec-2-enoyl-CoA(4-)	HMDB
trans-Pentadec-2-enoyl-CoA(4-)	HMDB

Chemical Formula

C₃₆H₆₂N₇O₁₇P₃S

Average Molecular Weight

989.91

Monoisotopic Molecular Weight

989.313575732

IUPAC Name

Traditional Name

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-(pentadec-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC=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/C36H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h15-16,23-25,29-31,35,46-47H,4-14,17-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)

InChI Key

BUFWYEICGKLDLP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain 2-enoyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Purine
Imidazopyrimidine
Monoalkyl phosphate
Aminopyrimidine
Alkyl phosphate
Imidolactam
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Pyrimidine
Phosphoric acid ester
Oxolane
Heteroaromatic compound
Azole
Imidazole
Carbothioic s-ester
Amino acid or derivatives
Thiocarboxylic acid ester
Secondary alcohol
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Azacycle
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Primary amine
Alcohol
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Amine
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.71 g/l	ALOGPS
LogP	3.07	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.46	ALOGPS
logP	0.65	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	6.41	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	370.61 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	234.18 m³·mol⁻¹	ChemAxon
Polarizability	98.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	298.978	30932474
DeepCCS	[M+Na]+	272.861	30932474
AllCCS	[M+H]+	288.3	32859911
AllCCS	[M+H-H2O]+	288.8	32859911
AllCCS	[M+NH4]+	287.7	32859911
AllCCS	[M+Na]+	287.5	32859911
AllCCS	[M-H]-	294.7	32859911
AllCCS	[M+Na-2H]-	300.6	32859911
AllCCS	[M+HCOO]-	307.1	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentadecenoyl-CoA 10V, Positive-QTOF	splash10-000i-2945000202-584b9c81b147436ffeb1	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentadecenoyl-CoA 20V, Positive-QTOF	splash10-000j-1973200000-c9ed98ccc25658f8a43c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentadecenoyl-CoA 40V, Positive-QTOF	splash10-000i-1921000000-15432b4095dd3b2a1f4b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentadecenoyl-CoA 10V, Negative-QTOF	splash10-00ar-4951233507-6bb531ea61d0808848bf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentadecenoyl-CoA 20V, Negative-QTOF	splash10-001i-3910201000-f81b78e3da024c93165b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentadecenoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-b3ae06a0b3925250bd58	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentadecenoyl-CoA 10V, Negative-QTOF	splash10-000i-0000000009-f6616b6f38e71eeeac6a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentadecenoyl-CoA 20V, Negative-QTOF	splash10-000i-5020304319-dbac8da4112543cd7012	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentadecenoyl-CoA 40V, Negative-QTOF	splash10-00ba-2102200209-0ded0603d0169b74f5e3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentadecenoyl-CoA 10V, Positive-QTOF	splash10-0006-0000000009-411ffba75f49602b3315	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentadecenoyl-CoA 20V, Positive-QTOF	splash10-0g2c-1000100349-61ac7764783047731e7f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentadecenoyl-CoA 40V, Positive-QTOF	splash10-001i-0101900000-c45b6dea5e717893adb2	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

M00061

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Ensenauer R, He M, Willard JM, Goetzman ES, Corydon TJ, Vandahl BB, Mohsen AW, Isaya G, Vockley J: Human acyl-CoA dehydrogenase-9 plays a novel role in the mitochondrial beta-oxidation of unsaturated fatty acids. J Biol Chem. 2005 Sep 16;280(37):32309-16. Epub 2005 Jul 14. [PubMed:16020546 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (2E)-Pentadecenoyl-CoA (HMDB0062229)

MOL for HMDB0062229 ((2E)-Pentadecenoyl-CoA)

3D MOL for HMDB0062229 ((2E)-Pentadecenoyl-CoA)

3D SDF for HMDB0062229 ((2E)-Pentadecenoyl-CoA)

3D-SDF for HMDB0062229 ((2E)-Pentadecenoyl-CoA)

PDB for HMDB0062229 ((2E)-Pentadecenoyl-CoA)

3D PDB for HMDB0062229 ((2E)-Pentadecenoyl-CoA)

SMILES for HMDB0062229 ((2E)-Pentadecenoyl-CoA)

INCHI for HMDB0062229 ((2E)-Pentadecenoyl-CoA)

Structure for HMDB0062229 ((2E)-Pentadecenoyl-CoA)

3D Structure for HMDB0062229 ((2E)-Pentadecenoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra