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Showing metabocard for 10Z-heptadecenoyl-CoA (HMDB0062213)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:33:28 UTC
Update Date2022-03-07 03:17:50 UTC
HMDB IDHMDB0062213
Secondary Accession Numbers
  • HMDB62213
Metabolite Identification
Common Name10Z-heptadecenoyl-CoA
Description4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(heptadec-10-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-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. 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(heptadec-10-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid is a very strong basic compound (based on its pKa).
Structure
Data?1563866280
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062213 (10Z-heptadecenoyl-CoA)


  Mrv1652305171805162D          

 66 68  0  0  0  0            999 V2000
   15.8580   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1435   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4291   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7146   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0001   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2857   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5712   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5725   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2870   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0014   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7159   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4304   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1448   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8593   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5738   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2883   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0027   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0027   -7.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7172   -9.0215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.4317   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1461   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8606   -8.6090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5751   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2896   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0040   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7185   -8.6090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4330   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1474   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8619   -9.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1474   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9724   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3224   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1474   -6.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8619   -6.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8619   -5.7215    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.6869   -5.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0369   -5.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8619   -4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5764   -4.4840    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.9889   -5.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1639   -3.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2909   -4.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2909   -3.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0053   -2.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0916   -2.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8985   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2341   -1.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8216   -0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3736    0.2392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1273   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8810    0.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9672    1.0597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.5484   -0.2457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.4622   -1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7085   -1.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0411   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3110   -2.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1315   -2.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7590   -3.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9305   -3.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3174   -4.5286    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.7654   -3.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5751   -9.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4330   -9.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8695   -5.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7043   -5.0806    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
  1  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  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
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 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  1  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
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 46 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 59 44  1  0  0  0  0
 56 47  1  0  0  0  0
 56 50  1  0  0  0  0
 63 23  1  0  0  0  0
 64 27  1  0  0  0  0
 65 61  1  0  0  0  0
 66 61  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062213 (10Z-heptadecenoyl-CoA)

HMDB0062213
     RDKit          3D
10Z-heptadecenoyl-CoA
132134  0  0  0  0  0  0  0  0999 V2000
   19.2494   -0.7208   -2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8488    0.7059   -1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6295    0.7727   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4966    0.0367   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2555    0.1459   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5369   -0.4373    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4868   -0.4273    1.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2834   -0.0062    1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4895    0.6405    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2422   -0.2397    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4270   -0.4013    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -1.1762    1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1489   -0.5898    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8128    0.7988    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043    1.5222    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379    0.9394    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -0.3590   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -0.6468   -1.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302   -1.6563    0.1129 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556   -1.0987    1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -0.0891    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -0.7117    0.1302 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.5000   -1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341    0.4242   -1.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814   -1.2782   -1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -0.3052   -2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835    0.4413   -1.4408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181    1.0500   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    2.5202   -0.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174    0.5894    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362    1.5683    0.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815   -0.6779    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344   -0.9744    1.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -1.9008    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142   -0.4646   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3398   -1.6413   -0.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5287   -1.5005   -2.0879 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.9379   -2.9164   -2.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9601   -0.7316   -3.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8660   -0.6840   -1.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1728   -1.0421    0.1506 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.6977   -2.4344    0.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3756    0.0067    1.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8246   -0.8401    0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3954    0.1353   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8763    0.2141    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8491    0.5761    1.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0703    1.2423    1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0660    0.2954    1.9130 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7796   -0.9299    2.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8816   -1.6398    2.5871 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9185   -0.8856    2.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2773   -1.0928    2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7850   -2.3333    2.4767 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0277   -0.1076    1.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4880    1.0578    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1609    1.2712    1.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3900    0.3177    1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1380    2.1577    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2757    2.8252    0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5526    1.3459   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5112    0.9880   -1.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2641    1.4242   -3.1124 P   0  0  0  0  0  5  0  0  0  0  0  0
  -14.0514    2.7083   -3.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6586    1.7504   -3.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8572    0.2793   -4.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8609   -1.0588   -3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8233   -1.3435   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3752   -0.7590   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6549    1.2561   -2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6826    1.2315   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9915    0.2235    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4208    1.8238   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1848    0.5070   -2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6936   -1.0468   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1094    1.2562   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4895   -0.4085   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4663    0.0954    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9407   -1.5055    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8572   -0.9186    2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7672   -0.1589    2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928    1.5807    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9338    0.8829   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6494    0.2437   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6556   -1.1672    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876    0.5710    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0756   -0.9984    2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3777   -2.2204    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7065   -1.2300    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4820   -0.7413   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2425   -1.2359    0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7547    1.4481    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839    0.8239    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139    1.6122   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7583    2.6032    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    1.6525   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    0.9505    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436   -0.6292    2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -1.9545    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    0.2742    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    0.7775    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    0.1767   -2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -1.6834   -2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -2.0619   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653   -0.9837   -3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.3137   -3.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    2.9719   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    0.5551    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    2.4151    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6261   -1.4542    2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963   -1.6374    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -0.0034    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617   -2.0422   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -1.8713    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401   -2.7979    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2410    0.3839   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -0.2439   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9780    0.2571   -3.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2341    0.8956    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2909   -0.2006   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9783    1.1538   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3682   -0.7693   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8702    1.8161    2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7898   -1.3129    2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5431   -2.4638    3.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3726   -3.1945    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1907    1.7953    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3552    2.9621    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1373    3.7672    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7808    1.9142   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6768    2.0581   -4.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2686   -0.4636   -3.7301 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  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  2  0
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 49 50  1  0
 50 51  2  0
 51 52  1  0
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 56 57  1  0
 57 58  2  0
 48 59  1  0
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 61 46  1  0
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 58 52  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  2 70  1  0
  2 71  1  0
  3 72  1  0
  3 73  1  0
  4 74  1  0
  4 75  1  0
  5 76  1  0
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  6 78  1  0
  6 79  1  0
  7 80  1  0
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  9 82  1  0
  9 83  1  0
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 10 85  1  0
 11 86  1  0
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 12 89  1  0
 13 90  1  0
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 14 93  1  0
 15 94  1  0
 15 95  1  0
 16 96  1  0
 16 97  1  0
 20 98  1  0
 20 99  1  0
 21100  1  0
 21101  1  0
 24102  1  0
 25103  1  0
 25104  1  0
 26105  1  0
 26106  1  0
 29107  1  0
 30108  1  0
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 33110  1  0
 33111  1  0
 33112  1  0
 34113  1  0
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 43119  1  0
 45120  1  0
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 48123  1  0
 50124  1  0
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 54126  1  0
 56127  1  0
 59128  1  0
 60129  1  0
 61130  1  0
 65131  1  0
 66132  1  0
M  END
Download

3D SDF for HMDB0062213 (10Z-heptadecenoyl-CoA)


  Mrv1652305171805162D          

 66 68  0  0  0  0            999 V2000
   15.8580   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1435   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4291   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7146   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0001   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2857   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5712   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5725   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2870   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0014   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7159   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4304   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1448   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8593   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5738   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2883   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0027   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0027   -7.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7172   -9.0215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.4317   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1461   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8606   -8.6090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5751   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2896   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0040   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7185   -8.6090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4330   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1474   -8.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8619   -9.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1474   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9724   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3224   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1474   -6.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8619   -6.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8619   -5.7215    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.6869   -5.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0369   -5.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8619   -4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5764   -4.4840    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.9889   -5.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1639   -3.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2909   -4.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2909   -3.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0053   -2.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0916   -2.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8985   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2341   -1.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8216   -0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3736    0.2392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1273   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8810    0.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9672    1.0597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.5484   -0.2457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.4622   -1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7085   -1.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0411   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3110   -2.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1315   -2.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7590   -3.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9305   -3.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3174   -4.5286    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.7654   -3.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5751   -9.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4330   -9.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8695   -5.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7043   -5.0806    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
  1  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  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
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 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  1  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
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 46 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 59 44  1  0  0  0  0
 56 47  1  0  0  0  0
 56 50  1  0  0  0  0
 63 23  1  0  0  0  0
 64 27  1  0  0  0  0
 65 61  1  0  0  0  0
 66 61  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062213

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC=CCCCCCCCCC(=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/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h9-10,25-27,31-33,37,48-49H,4-8,11-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)

> <INCHI_KEY>
KFMWWNZRDBMYES-UHFFFAOYSA-N

> <FORMULA>
C38H66N7O17P3S

> <MOLECULAR_WEIGHT>
1017.96

> <EXACT_MASS>
1017.344875861

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
101.99362097658786

> <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)-N-(2-{[2-(heptadec-10-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
0.9432270946395684

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8864429258961062

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.819156882648989

> <JCHEM_PKA_STRONGEST_BASIC>
6.431293194740966

> <JCHEM_POLAR_SURFACE_AREA>
370.6100000000001

> <JCHEM_REFRACTIVITY>
243.40890000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+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]-N-(2-{[2-(heptadec-10-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062213 (10Z-heptadecenoyl-CoA)

HMDB0062213
     RDKit          3D
10Z-heptadecenoyl-CoA
132134  0  0  0  0  0  0  0  0999 V2000
   19.2494   -0.7208   -2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8488    0.7059   -1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0062213 (10Z-heptadecenoyl-CoA)

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0      29.602 -16.070   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.268 -16.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.934 -16.070   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.601 -16.840   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.267 -16.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.933 -16.840   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.600 -16.070   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.935 -16.840   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.269 -16.070   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.603 -16.840   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.936 -16.070   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.270 -16.840   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.604 -16.070   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.937 -16.840   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.271 -16.070   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.605 -16.840   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.938 -16.070   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      42.938 -14.530   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0      44.272 -16.840   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0      45.606 -16.070   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.939 -16.840   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      48.273 -16.070   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      49.607 -16.840   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      50.941 -16.070   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      52.274 -16.840   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      53.608 -16.070   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      54.942 -16.840   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      56.275 -16.070   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      57.609 -16.840   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      56.275 -14.530   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      57.815 -14.530   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      54.735 -14.530   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      56.275 -12.990   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      57.609 -12.220   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0      57.609 -10.680   0.000  0.00  0.00           P+0
HETATM   36  O   UNK     0      59.149 -10.680   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      56.069 -10.680   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      57.609  -9.140   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0      58.943  -8.370   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0      59.713  -9.704   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      58.173  -7.036   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      60.276  -7.600   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      60.276  -6.060   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      61.610  -5.290   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      61.771  -3.759   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      63.277  -3.438   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      63.904  -2.032   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      63.134  -0.698   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      64.164   0.447   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      65.571  -0.180   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      66.978   0.447   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      67.139   1.978   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      68.224  -0.459   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      68.063  -1.990   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      66.656  -2.617   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      65.410  -1.711   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      64.047  -4.772   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      65.579  -4.933   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      63.017  -5.917   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      63.337  -7.423   0.000  0.00  0.00           O+0
HETATM   61  P   UNK     0      62.193  -8.453   0.000  0.00  0.00           P+0
HETATM   62  O   UNK     0      61.162  -7.309   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      49.607 -18.380   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      54.942 -18.380   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      63.223  -9.598   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      61.048  -9.484   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   63                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   64                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   59                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   57                                                  
CONECT   47   46   48   56                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   56                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   47   50                                                  
CONECT   57   46   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   44                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   65   66                                             
CONECT   62   61                                                            
CONECT   63   23                                                            
CONECT   64   27                                                            
CONECT   65   61                                                            
CONECT   66   61                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END
Download

3D PDB for HMDB0062213 (10Z-heptadecenoyl-CoA)

COMPND    HMDB0062213
HETATM    1  C1  UNL     1      19.249  -0.721  -2.027  1.00  0.00           C  
HETATM    2  C2  UNL     1      18.849   0.706  -1.782  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.629   0.773  -0.838  1.00  0.00           C  
HETATM    4  C4  UNL     1      16.497   0.037  -1.456  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.256   0.146  -0.527  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.537  -0.437   0.802  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.487  -0.427   1.803  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.283  -0.006   1.807  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.490   0.641   0.773  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.242  -0.240   0.476  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.427  -0.401   1.710  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.169  -1.176   1.599  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.149  -0.590   0.617  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.813   0.799   1.008  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.804   1.522   0.191  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.438   0.939   0.185  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.346  -0.359  -0.457  1.00  0.00           C  
HETATM   18  O1  UNL     1       6.027  -0.647  -1.429  1.00  0.00           O  
HETATM   19  S1  UNL     1       4.230  -1.656   0.113  1.00  0.00           S  
HETATM   20  C18 UNL     1       3.256  -1.099   1.516  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.236  -0.089   1.048  1.00  0.00           C  
HETATM   22  N1  UNL     1       1.326  -0.712   0.130  1.00  0.00           N  
HETATM   23  C20 UNL     1       1.224  -0.500  -1.110  1.00  0.00           C  
HETATM   24  O2  UNL     1       2.034   0.424  -1.800  1.00  0.00           O  
HETATM   25  C21 UNL     1       0.181  -1.278  -1.863  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.880  -0.305  -2.402  1.00  0.00           C  
HETATM   27  N2  UNL     1      -1.484   0.441  -1.441  1.00  0.00           N  
HETATM   28  C23 UNL     1      -2.018   1.050  -0.594  1.00  0.00           C  
HETATM   29  O3  UNL     1      -1.904   2.520  -0.609  1.00  0.00           O  
HETATM   30  C24 UNL     1      -2.817   0.589   0.542  1.00  0.00           C  
HETATM   31  O4  UNL     1      -3.836   1.568   0.780  1.00  0.00           O  
HETATM   32  C25 UNL     1      -3.582  -0.678   0.345  1.00  0.00           C  
HETATM   33  C26 UNL     1      -4.334  -0.974   1.651  1.00  0.00           C  
HETATM   34  C27 UNL     1      -2.787  -1.901   0.040  1.00  0.00           C  
HETATM   35  C28 UNL     1      -4.614  -0.465  -0.739  1.00  0.00           C  
HETATM   36  O5  UNL     1      -5.340  -1.641  -0.920  1.00  0.00           O  
HETATM   37  P1  UNL     1      -6.529  -1.500  -2.088  1.00  0.00           P  
HETATM   38  O6  UNL     1      -6.938  -2.916  -2.476  1.00  0.00           O  
HETATM   39  O7  UNL     1      -5.960  -0.732  -3.485  1.00  0.00           O  
HETATM   40  O8  UNL     1      -7.866  -0.684  -1.451  1.00  0.00           O  
HETATM   41  P2  UNL     1      -8.173  -1.042   0.151  1.00  0.00           P  
HETATM   42  O9  UNL     1      -7.698  -2.434   0.479  1.00  0.00           O  
HETATM   43  O10 UNL     1      -7.376   0.007   1.221  1.00  0.00           O  
HETATM   44  O11 UNL     1      -9.825  -0.840   0.456  1.00  0.00           O  
HETATM   45  C29 UNL     1     -10.395   0.135  -0.358  1.00  0.00           C  
HETATM   46  C30 UNL     1     -11.876   0.214   0.052  1.00  0.00           C  
HETATM   47  O12 UNL     1     -11.849   0.576   1.392  1.00  0.00           O  
HETATM   48  C31 UNL     1     -13.070   1.242   1.665  1.00  0.00           C  
HETATM   49  N3  UNL     1     -14.066   0.295   1.913  1.00  0.00           N  
HETATM   50  C32 UNL     1     -13.780  -0.930   2.449  1.00  0.00           C  
HETATM   51  N4  UNL     1     -14.882  -1.640   2.587  1.00  0.00           N  
HETATM   52  C33 UNL     1     -15.918  -0.886   2.141  1.00  0.00           C  
HETATM   53  C34 UNL     1     -17.277  -1.093   2.042  1.00  0.00           C  
HETATM   54  N5  UNL     1     -17.785  -2.333   2.477  1.00  0.00           N  
HETATM   55  N6  UNL     1     -18.028  -0.108   1.542  1.00  0.00           N  
HETATM   56  C35 UNL     1     -17.488   1.058   1.143  1.00  0.00           C  
HETATM   57  N7  UNL     1     -16.161   1.271   1.234  1.00  0.00           N  
HETATM   58  C36 UNL     1     -15.390   0.318   1.724  1.00  0.00           C  
HETATM   59  C37 UNL     1     -13.138   2.158   0.528  1.00  0.00           C  
HETATM   60  O13 UNL     1     -14.276   2.825   0.239  1.00  0.00           O  
HETATM   61  C38 UNL     1     -12.553   1.346  -0.624  1.00  0.00           C  
HETATM   62  O14 UNL     1     -13.511   0.988  -1.545  1.00  0.00           O  
HETATM   63  P3  UNL     1     -13.264   1.424  -3.112  1.00  0.00           P  
HETATM   64  O15 UNL     1     -14.051   2.708  -3.384  1.00  0.00           O  
HETATM   65  O16 UNL     1     -11.659   1.750  -3.512  1.00  0.00           O  
HETATM   66  O17 UNL     1     -13.857   0.279  -4.224  1.00  0.00           O  
HETATM   67  H1  UNL     1      18.861  -1.059  -3.003  1.00  0.00           H  
HETATM   68  H2  UNL     1      18.823  -1.344  -1.205  1.00  0.00           H  
HETATM   69  H3  UNL     1      20.375  -0.759  -2.002  1.00  0.00           H  
HETATM   70  H4  UNL     1      18.655   1.256  -2.701  1.00  0.00           H  
HETATM   71  H5  UNL     1      19.683   1.232  -1.232  1.00  0.00           H  
HETATM   72  H6  UNL     1      17.992   0.224   0.073  1.00  0.00           H  
HETATM   73  H7  UNL     1      17.421   1.824  -0.615  1.00  0.00           H  
HETATM   74  H8  UNL     1      16.185   0.507  -2.408  1.00  0.00           H  
HETATM   75  H9  UNL     1      16.694  -1.047  -1.589  1.00  0.00           H  
HETATM   76  H10 UNL     1      15.109   1.256  -0.475  1.00  0.00           H  
HETATM   77  H11 UNL     1      14.489  -0.408  -1.077  1.00  0.00           H  
HETATM   78  H12 UNL     1      16.466   0.095   1.224  1.00  0.00           H  
HETATM   79  H13 UNL     1      15.941  -1.506   0.671  1.00  0.00           H  
HETATM   80  H14 UNL     1      14.857  -0.919   2.799  1.00  0.00           H  
HETATM   81  H15 UNL     1      12.767  -0.159   2.822  1.00  0.00           H  
HETATM   82  H16 UNL     1      11.993   1.581   1.235  1.00  0.00           H  
HETATM   83  H17 UNL     1      12.934   0.883  -0.164  1.00  0.00           H  
HETATM   84  H18 UNL     1      10.649   0.244  -0.332  1.00  0.00           H  
HETATM   85  H19 UNL     1      11.656  -1.167   0.076  1.00  0.00           H  
HETATM   86  H20 UNL     1      10.288   0.571   2.257  1.00  0.00           H  
HETATM   87  H21 UNL     1      11.076  -0.998   2.432  1.00  0.00           H  
HETATM   88  H22 UNL     1       9.378  -2.220   1.262  1.00  0.00           H  
HETATM   89  H23 UNL     1       8.707  -1.230   2.598  1.00  0.00           H  
HETATM   90  H24 UNL     1       8.482  -0.741  -0.405  1.00  0.00           H  
HETATM   91  H25 UNL     1       7.242  -1.236   0.795  1.00  0.00           H  
HETATM   92  H26 UNL     1       8.755   1.448   1.064  1.00  0.00           H  
HETATM   93  H27 UNL     1       7.484   0.824   2.105  1.00  0.00           H  
HETATM   94  H28 UNL     1       7.214   1.612  -0.869  1.00  0.00           H  
HETATM   95  H29 UNL     1       6.758   2.603   0.532  1.00  0.00           H  
HETATM   96  H30 UNL     1       4.770   1.652  -0.397  1.00  0.00           H  
HETATM   97  H31 UNL     1       4.982   0.950   1.216  1.00  0.00           H  
HETATM   98  H32 UNL     1       3.944  -0.629   2.276  1.00  0.00           H  
HETATM   99  H33 UNL     1       2.755  -1.955   2.044  1.00  0.00           H  
HETATM  100  H34 UNL     1       1.617   0.274   1.924  1.00  0.00           H  
HETATM  101  H35 UNL     1       2.748   0.778   0.567  1.00  0.00           H  
HETATM  102  H36 UNL     1       2.434   0.177  -2.691  1.00  0.00           H  
HETATM  103  H37 UNL     1       0.701  -1.683  -2.781  1.00  0.00           H  
HETATM  104  H38 UNL     1      -0.214  -2.062  -1.233  1.00  0.00           H  
HETATM  105  H39 UNL     1      -1.565  -0.984  -3.004  1.00  0.00           H  
HETATM  106  H40 UNL     1      -0.280   0.314  -3.157  1.00  0.00           H  
HETATM  107  H41 UNL     1      -2.627   2.972  -1.179  1.00  0.00           H  
HETATM  108  H42 UNL     1      -2.260   0.555   1.489  1.00  0.00           H  
HETATM  109  H43 UNL     1      -3.426   2.415   1.101  1.00  0.00           H  
HETATM  110  H44 UNL     1      -3.626  -1.454   2.352  1.00  0.00           H  
HETATM  111  H45 UNL     1      -5.196  -1.637   1.484  1.00  0.00           H  
HETATM  112  H46 UNL     1      -4.652  -0.003   2.084  1.00  0.00           H  
HETATM  113  H47 UNL     1      -2.662  -2.042  -1.046  1.00  0.00           H  
HETATM  114  H48 UNL     1      -1.769  -1.871   0.521  1.00  0.00           H  
HETATM  115  H49 UNL     1      -3.340  -2.798   0.462  1.00  0.00           H  
HETATM  116  H50 UNL     1      -5.241   0.384  -0.453  1.00  0.00           H  
HETATM  117  H51 UNL     1      -4.134  -0.244  -1.705  1.00  0.00           H  
HETATM  118  H52 UNL     1      -5.978   0.257  -3.391  1.00  0.00           H  
HETATM  119  H53 UNL     1      -7.234   0.896   0.818  1.00  0.00           H  
HETATM  120  H54 UNL     1     -10.291  -0.201  -1.399  1.00  0.00           H  
HETATM  121  H55 UNL     1      -9.978   1.154  -0.162  1.00  0.00           H  
HETATM  122  H56 UNL     1     -12.368  -0.769  -0.107  1.00  0.00           H  
HETATM  123  H57 UNL     1     -12.870   1.816   2.601  1.00  0.00           H  
HETATM  124  H58 UNL     1     -12.790  -1.313   2.739  1.00  0.00           H  
HETATM  125  H59 UNL     1     -18.543  -2.464   3.183  1.00  0.00           H  
HETATM  126  H60 UNL     1     -17.373  -3.195   2.060  1.00  0.00           H  
HETATM  127  H61 UNL     1     -18.191   1.795   0.752  1.00  0.00           H  
HETATM  128  H62 UNL     1     -12.355   2.962   0.714  1.00  0.00           H  
HETATM  129  H63 UNL     1     -14.137   3.767   0.021  1.00  0.00           H  
HETATM  130  H64 UNL     1     -11.781   1.914  -1.192  1.00  0.00           H  
HETATM  131  H65 UNL     1     -11.677   2.058  -4.474  1.00  0.00           H  
HETATM  132  H66 UNL     1     -14.269  -0.464  -3.730  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7   78   79
CONECT    7    8    8   80
CONECT    8    9   81
CONECT    9   10   82   83
CONECT   10   11   84   85
CONECT   11   12   86   87
CONECT   12   13   88   89
CONECT   13   14   90   91
CONECT   14   15   92   93
CONECT   15   16   94   95
CONECT   16   17   96   97
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   98   99
CONECT   21   22  100  101
CONECT   22   23   23
CONECT   23   24   25
CONECT   24  102
CONECT   25   26  103  104
CONECT   26   27  105  106
CONECT   27   28   28
CONECT   28   29   30
CONECT   29  107
CONECT   30   31   32  108
CONECT   31  109
CONECT   32   33   34   35
CONECT   33  110  111  112
CONECT   34  113  114  115
CONECT   35   36  116  117
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39  118
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   43  119
CONECT   44   45
CONECT   45   46  120  121
CONECT   46   47   61  122
CONECT   47   48
CONECT   48   49   59  123
CONECT   49   50   58
CONECT   50   51   51  124
CONECT   51   52
CONECT   52   53   53   58
CONECT   53   54   55
CONECT   54  125  126
CONECT   55   56   56
CONECT   56   57  127
CONECT   57   58   58
CONECT   59   60   61  128
CONECT   60  129
CONECT   61   62  130
CONECT   62   63
CONECT   63   64   64   65   66
CONECT   65  131
CONECT   66  132
END
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SMILES for HMDB0062213 (10Z-heptadecenoyl-CoA)

CCCCCCC=CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
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INCHI for HMDB0062213 (10Z-heptadecenoyl-CoA)

InChI=1S/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h9-10,25-27,31-33,37,48-49H,4-8,11-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(heptadec-10-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidateGenerator
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(heptadec-10-enoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidateGenerator
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(heptadec-10-enoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acidGenerator
Chemical FormulaC38H66N7O17P3S
Average Molecular Weight1017.96
Monoisotopic Molecular Weight1017.344875861
IUPAC Name4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(heptadec-10-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid
Traditional Name4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(heptadec-10-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid
CAS Registry NumberNot Available
SMILES
CCCCCCC=CCCCCCCCCC(=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/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h9-10,25-27,31-33,37,48-49H,4-8,11-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)
InChI KeyKFMWWNZRDBMYES-UHFFFAOYSA-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
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Purine
  • Imidazopyrimidine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Alkyl phosphate
  • Imidolactam
  • Organic phosphoric acid derivative
  • N-substituted imidazole
  • Monosaccharide
  • Pyrimidine
  • Phosphoric acid ester
  • Oxolane
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organoheterocyclic compound
  • Azacycle
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Oxacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Primary amine
  • Alcohol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Amine
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.99 g/lALOGPS
LogP3.53ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.93ALOGPS
logP0.94ChemAxon
logS-2.8ALOGPS
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 Count34ChemAxon
Refractivity243.41 m³·mol⁻¹ChemAxon
Polarizability101.99 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]-300.26330932474
DeepCCS[M+Na]+274.17730932474
AllCCS[M+H]+293.832859911
AllCCS[M+H-H2O]+294.332859911
AllCCS[M+NH4]+293.232859911
AllCCS[M+Na]+293.032859911
AllCCS[M-H]-301.332859911
AllCCS[M+Na-2H]-307.432859911
AllCCS[M+HCOO]-314.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-heptadecenoyl-CoA 10V, Positive-QTOFsplash10-000i-4809010200-a2e54b6d035713e4bea72019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-heptadecenoyl-CoA 20V, Positive-QTOFsplash10-002r-1819020000-b82042a960508dd8189d2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-heptadecenoyl-CoA 40V, Positive-QTOFsplash10-000i-1903000000-6090ecc3a2d96fade8e92019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-heptadecenoyl-CoA 10V, Negative-QTOFsplash10-00nb-8961343503-bff2e9a8e2deeb7a4abd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-heptadecenoyl-CoA 20V, Negative-QTOFsplash10-001i-3920201000-8cfd213fa029fbf2552e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-heptadecenoyl-CoA 40V, Negative-QTOFsplash10-057i-5900000000-fcfa8dad0a34bcc5f5872019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-heptadecenoyl-CoA 10V, Positive-QTOFsplash10-014i-9000000000-802bcab7215589d3d69b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-heptadecenoyl-CoA 20V, Positive-QTOFsplash10-0v00-6000100539-dcb762300565ff8a59e52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-heptadecenoyl-CoA 40V, Positive-QTOFsplash10-03di-0201790000-d28ca4e8f89bf50f77162021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-heptadecenoyl-CoA 10V, Negative-QTOFsplash10-014i-9000000000-658f250313540b4e8b232021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-heptadecenoyl-CoA 20V, Negative-QTOFsplash10-016r-9010203201-bf0589540cfe5a7073e52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-heptadecenoyl-CoA 40V, Negative-QTOFsplash10-004s-4102311209-59efbb43187ce9f1e4212021-09-25Wishart 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 CompoundNot Available
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.