Hmdb loader

Showing metabocard for (2E)-Hexadecenoyl-CoA (HMDB0003945)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (114)transporters (1) Show 115 proteinsXML
enzymes (114)transporters (1) Show 115 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 07:51:53 UTC
Update Date2022-03-07 02:49:20 UTC
HMDB IDHMDB0003945
Secondary Accession Numbers
  • HMDB0006533
  • HMDB03945
  • HMDB06533
Metabolite Identification
Common Name(2E)-Hexadecenoyl-CoA
Description(2E)-Hexadecenoyl-CoA, also known as (e)-C16:1 N-14-CoA or trans-2-hexadecenoyl-CoA, 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 (2E)-Hexadecenoyl-CoA is a strong basic compound (based on its pKa).
Structure
Data?1582752292
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003945 ((2E)-Hexadecenoyl-CoA)


  Mrv1652305161800562D          

 65 67  0  0  0  0            999 V2000
  -23.6695   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9550   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2405   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5260   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8116   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0971   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3826   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6682   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9537   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2392   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5248   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8103   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0958   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3813   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6669   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9524   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9524   -1.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2379   -2.4320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2379   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5235   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5235   -4.4945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8090   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0945   -4.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8090   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0945   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0945   -6.9695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3800   -7.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6656   -6.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0945   -8.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0781   -9.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2531   -7.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9511   -9.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6491  -10.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3472  -11.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5222  -12.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8077  -12.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8077  -13.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402  -14.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952  -14.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2202  -14.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7051  -15.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4751  -14.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2597  -13.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6243  -12.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103  -15.5065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652  -16.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978  -16.7760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303  -16.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853  -15.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332  -14.8934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263  -15.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713  -15.8495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234  -16.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684  -17.2473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8241   -9.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972  -11.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2382  -13.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6028  -12.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 62 36  1  0  0  0  0
 63 39  1  0  0  0  0
 64 50  1  0  0  0  0
 65 50  1  0  0  0  0
M  END
Download

3D MOL for HMDB0003945 ((2E)-Hexadecenoyl-CoA)

HMDB0003945
     RDKit          3D
(2E)-Hexadecenoyl-CoA
129131  0  0  0  0  0  0  0  0999 V2000
   16.8716    1.8423    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    1.0000    2.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6646    1.0090    3.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5442    0.4394    2.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8233   -0.9861    1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7362   -1.6147    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6160   -0.8954   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5642   -1.4344   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1700   -1.3455   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1315   -1.8310   -1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7742   -1.7203   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4972   -2.5826    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346   -2.2301    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -0.8146    1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    0.1961    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    0.2880   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978    1.4671   -0.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868   -1.0446   -1.6268 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.3835   -3.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    0.4784   -3.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552   -0.1224   -2.6470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    0.7042   -2.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631    1.9358   -2.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    0.1905   -2.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    1.4066   -1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    1.1821   -1.7081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6188    2.2887   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240    3.4375   -1.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0421    2.1914   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081    0.9486   -1.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5270    2.1989    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0927    2.1758   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1619    3.3848    0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2613    0.8996    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609    0.4955    0.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0174   -1.0110    2.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937   -2.2541    0.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5935   -1.2498    2.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4188   -2.5283    1.6678 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.9608   -2.6912    0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0631   -3.9699    2.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0885   -2.2410    1.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3900   -0.9517    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8911   -0.6824    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1550    0.6343    0.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4550    0.7256   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7027    1.4367   -0.6133 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3145    1.6597   -1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4474    2.3723   -1.5842 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5719    2.6155   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5176    3.2869    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6154    3.8786   -0.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3382    3.3496    1.8069 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2496    2.7592    2.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3269    2.1039    1.6585 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4648    2.0184    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4005   -0.6230   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4658   -0.8616   -1.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5131   -1.5451    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8892   -1.7374    0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3740   -3.3159    0.1463 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.7278   -3.2790   -0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3239   -4.1943   -0.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6245   -4.1472    1.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0401    2.5948    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7975    2.4420    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7009    1.2711    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3001   -0.0359    2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7301    1.4859    3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7665    0.4432    4.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4040    2.0790    3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4710    1.0676    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6285    0.5160    2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7886   -1.0555    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9023   -1.5740    2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7534   -1.5721    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9612   -2.6768    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6088   -0.8535   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3071    0.1837   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7194   -2.5024   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5322   -0.8065   -2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115   -0.3269   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903   -1.9833    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3878   -2.8587   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2317   -1.1376   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5268   -0.6476   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119   -2.0640   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1211   -2.3176    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991   -3.6271   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7598   -2.8903    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381   -2.4324   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6693   -0.6159    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6108    1.1743    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2191    0.2108   -3.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -1.2464   -3.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053    0.9701   -4.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    1.3201   -2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -1.1186   -2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -0.3286   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -0.5413   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493    1.9982   -2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325    2.0006   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898    0.1999   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314    2.9839   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449    0.1886   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5523    2.0196    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3826    3.1308   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3529    1.3660   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0080    4.1312    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576    3.9200    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597    3.1553    2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8421    0.0514    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6593    0.9728    1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5289   -1.9284   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5736   -4.7371    2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0079   -0.8636    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8368   -0.1960    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2523   -0.9432    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6945    1.3560   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9415    1.3105   -2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4402    4.7116   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5878    3.5227   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1512    2.8382    3.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4132   -0.8005   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5049   -1.8051   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9690   -2.4915    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7835   -4.7807   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9845   -3.5353    2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
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 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
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 39 40  1  0
 40 41  2  0
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 49 50  2  0
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 55 56  1  0
 56 57  2  0
 47 58  1  0
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 61 62  1  0
 62 63  2  0
 62 64  1  0
 62 65  1  0
 60 45  1  0
 57 48  1  0
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  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
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  3 71  1  0
  3 72  1  0
  4 73  1  0
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  5 75  1  0
  5 76  1  0
  6 77  1  0
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  7 80  1  0
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 10 86  1  0
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 11 88  1  0
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 12 90  1  0
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 13 92  1  0
 14 93  1  0
 15 94  1  0
 19 95  1  0
 19 96  1  0
 20 97  1  0
 20 98  1  0
 21 99  1  0
 24100  1  0
 24101  1  0
 25102  1  0
 25103  1  0
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 29105  1  0
 30106  1  0
 32107  1  0
 32108  1  0
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 33110  1  0
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 33112  1  0
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 45119  1  0
 47120  1  0
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 53122  1  0
 53123  1  0
 55124  1  0
 58125  1  0
 59126  1  0
 60127  1  0
 64128  1  0
 65129  1  0
M  END
Download

3D SDF for HMDB0003945 ((2E)-Hexadecenoyl-CoA)


  Mrv1652305161800562D          

 65 67  0  0  0  0            999 V2000
  -23.6695   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9550   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2405   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5260   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8116   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0971   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3826   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6682   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9537   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2392   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5248   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8103   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0958   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3813   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6669   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9524   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9524   -1.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2379   -2.4320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2379   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5235   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5235   -4.4945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8090   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0945   -4.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8090   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0945   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0945   -6.9695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3800   -7.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6656   -6.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3800   -8.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0945   -8.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6656   -8.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0781   -9.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2531   -7.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9511   -9.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9511   -9.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2366  -10.2695    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6491  -10.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5222  -10.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5222  -11.5070    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3472  -11.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5222  -12.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8077  -12.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8077  -13.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402  -14.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952  -14.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2202  -14.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7051  -15.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4751  -14.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2597  -13.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4313  -12.9925    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6243  -12.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103  -15.5065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652  -16.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978  -16.7760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303  -16.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853  -15.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332  -14.8934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263  -15.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713  -15.8495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234  -16.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684  -17.2473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8241   -9.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972  -11.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2382  -13.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6028  -12.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 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  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 52  1  0  0  0  0
 52 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
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 48 43  1  0  0  0  0
 56 52  1  0  0  0  0
 60 55  1  0  0  0  0
 62 36  1  0  0  0  0
 63 39  1  0  0  0  0
 64 50  1  0  0  0  0
 65 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003945

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)

> <INCHI_KEY>
JUPAQFRKPHPXLD-UHFFFAOYSA-N

> <FORMULA>
C37H64N7O17P3S

> <MOLECULAR_WEIGHT>
1003.93

> <EXACT_MASS>
1003.329225797

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
100.03402098219695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(hexadec-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
0.8294662018520389

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398175

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.63

> <JCHEM_REFRACTIVITY>
237.74120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(hexadec-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0003945 ((2E)-Hexadecenoyl-CoA)

HMDB0003945
     RDKit          3D
(2E)-Hexadecenoyl-CoA
129131  0  0  0  0  0  0  0  0999 V2000
   16.8716    1.8423    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    1.0000    2.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6646    1.0090    3.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5442    0.4394    2.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8233   -0.9861    1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7362   -1.6147    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6160   -0.8954   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0003945 ((2E)-Hexadecenoyl-CoA)

HEADER    PROTEIN                                 16-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-18         0                                  
HETATM    1  C   UNK     0     -44.183  -4.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -42.849  -3.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -41.516  -4.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -40.182  -3.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -38.848  -4.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -37.515  -3.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -36.181  -4.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -34.847  -3.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -33.514  -4.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -32.180  -3.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -30.846  -4.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -29.513  -3.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -28.179  -4.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -26.845  -3.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -25.511  -4.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -24.178  -3.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -24.178  -2.230   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0     -22.844  -4.540   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0     -22.844  -6.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -21.510  -6.850   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0     -21.510  -8.390   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0     -20.177  -9.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -18.843  -8.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -20.177 -10.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -18.843 -11.470   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0     -18.843 -13.010   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0     -17.509 -13.780   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -16.176 -13.010   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -17.509 -15.320   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -18.843 -16.090   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -16.176 -16.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -16.946 -17.423   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -15.406 -14.756   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.842 -16.860   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -14.842 -18.400   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0     -13.508 -19.170   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0     -14.278 -20.503   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -12.175 -19.940   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0     -12.175 -21.480   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0     -13.715 -21.480   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -12.175 -23.020   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.841 -23.790   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.841 -25.330   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.595 -26.235   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.071 -27.700   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.611 -27.700   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -12.516 -28.945   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -12.087 -26.235   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -13.552 -25.759   0.000  0.00  0.00           O+0
HETATM   50  P   UNK     0     -13.872 -24.253   0.000  0.00  0.00           P+0
HETATM   51  O   UNK     0     -12.365 -23.933   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      -9.166 -28.945   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      -9.642 -30.410   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      -8.396 -31.315   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      -7.150 -30.410   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.626 -28.945   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      -6.595 -27.801   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      -5.089 -28.121   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      -4.613 -29.586   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      -5.644 -30.730   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      -5.168 -32.195   0.000  0.00  0.00           N+0
HETATM   62  O   UNK     0     -12.738 -17.836   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -10.635 -21.480   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -15.378 -24.573   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -14.192 -22.746   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   62                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41   63                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   43                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   64   65                                             
CONECT   51   50                                                            
CONECT   52   45   53   56                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   52                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   55                                                  
CONECT   61   60                                                            
CONECT   62   36                                                            
CONECT   63   39                                                            
CONECT   64   50                                                            
CONECT   65   50                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END
Download

3D PDB for HMDB0003945 ((2E)-Hexadecenoyl-CoA)

COMPND    HMDB0003945
HETATM    1  C1  UNL     1      16.872   1.842   1.082  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.000   1.000   2.340  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.665   1.009   3.055  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.544   0.439   2.219  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.823  -0.986   1.895  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.736  -1.615   1.029  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.616  -0.895  -0.280  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.564  -1.434  -1.212  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.170  -1.346  -0.582  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.132  -1.831  -1.587  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.774  -1.720  -1.015  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.497  -2.583   0.208  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.035  -2.230   0.639  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.030  -0.815   1.038  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.423   0.196   0.535  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.536   0.288  -0.599  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.098   1.467  -0.884  1.00  0.00           O  
HETATM   18  S1  UNL     1       4.987  -1.045  -1.627  1.00  0.00           S  
HETATM   19  C17 UNL     1       4.383  -0.383  -3.177  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.186   0.478  -3.109  1.00  0.00           C  
HETATM   21  N1  UNL     1       1.955  -0.122  -2.647  1.00  0.00           N  
HETATM   22  C19 UNL     1       0.823   0.704  -2.548  1.00  0.00           C  
HETATM   23  O2  UNL     1       0.963   1.936  -2.842  1.00  0.00           O  
HETATM   24  C20 UNL     1      -0.505   0.190  -2.123  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.373   1.407  -1.976  1.00  0.00           C  
HETATM   26  N2  UNL     1      -2.766   1.182  -1.708  1.00  0.00           N  
HETATM   27  C22 UNL     1      -3.619   2.289  -1.503  1.00  0.00           C  
HETATM   28  O3  UNL     1      -3.024   3.437  -1.531  1.00  0.00           O  
HETATM   29  C23 UNL     1      -5.042   2.191  -1.283  1.00  0.00           C  
HETATM   30  O4  UNL     1      -5.508   0.949  -1.801  1.00  0.00           O  
HETATM   31  C24 UNL     1      -5.527   2.199   0.143  1.00  0.00           C  
HETATM   32  C25 UNL     1      -7.093   2.176  -0.009  1.00  0.00           C  
HETATM   33  C26 UNL     1      -5.162   3.385   0.943  1.00  0.00           C  
HETATM   34  C27 UNL     1      -5.261   0.900   0.844  1.00  0.00           C  
HETATM   35  O5  UNL     1      -3.961   0.496   0.948  1.00  0.00           O  
HETATM   36  P1  UNL     1      -4.032  -1.034   1.754  1.00  0.00           P  
HETATM   37  O6  UNL     1      -3.017  -1.011   2.856  1.00  0.00           O  
HETATM   38  O7  UNL     1      -3.594  -2.254   0.662  1.00  0.00           O  
HETATM   39  O8  UNL     1      -5.594  -1.250   2.365  1.00  0.00           O  
HETATM   40  P2  UNL     1      -6.419  -2.528   1.668  1.00  0.00           P  
HETATM   41  O9  UNL     1      -5.961  -2.691   0.250  1.00  0.00           O  
HETATM   42  O10 UNL     1      -6.063  -3.970   2.484  1.00  0.00           O  
HETATM   43  O11 UNL     1      -8.088  -2.241   1.653  1.00  0.00           O  
HETATM   44  C28 UNL     1      -8.390  -0.952   1.277  1.00  0.00           C  
HETATM   45  C29 UNL     1      -9.891  -0.682   1.277  1.00  0.00           C  
HETATM   46  O12 UNL     1     -10.155   0.634   0.934  1.00  0.00           O  
HETATM   47  C30 UNL     1     -10.455   0.726  -0.393  1.00  0.00           C  
HETATM   48  N3  UNL     1     -11.703   1.437  -0.613  1.00  0.00           N  
HETATM   49  C31 UNL     1     -12.314   1.660  -1.772  1.00  0.00           C  
HETATM   50  N4  UNL     1     -13.447   2.372  -1.584  1.00  0.00           N  
HETATM   51  C32 UNL     1     -13.572   2.615  -0.272  1.00  0.00           C  
HETATM   52  C33 UNL     1     -14.518   3.287   0.467  1.00  0.00           C  
HETATM   53  N5  UNL     1     -15.615   3.879  -0.202  1.00  0.00           N  
HETATM   54  N6  UNL     1     -14.338   3.350   1.807  1.00  0.00           N  
HETATM   55  C34 UNL     1     -13.250   2.759   2.380  1.00  0.00           C  
HETATM   56  N7  UNL     1     -12.327   2.104   1.659  1.00  0.00           N  
HETATM   57  C35 UNL     1     -12.465   2.018   0.327  1.00  0.00           C  
HETATM   58  C36 UNL     1     -10.401  -0.623  -1.013  1.00  0.00           C  
HETATM   59  O13 UNL     1     -11.466  -0.862  -1.848  1.00  0.00           O  
HETATM   60  C37 UNL     1     -10.513  -1.545   0.210  1.00  0.00           C  
HETATM   61  O14 UNL     1     -11.889  -1.737   0.384  1.00  0.00           O  
HETATM   62  P3  UNL     1     -12.374  -3.316   0.146  1.00  0.00           P  
HETATM   63  O15 UNL     1     -13.728  -3.279  -0.576  1.00  0.00           O  
HETATM   64  O16 UNL     1     -11.324  -4.194  -0.815  1.00  0.00           O  
HETATM   65  O17 UNL     1     -12.625  -4.147   1.594  1.00  0.00           O  
HETATM   66  H1  UNL     1      16.040   2.595   1.180  1.00  0.00           H  
HETATM   67  H2  UNL     1      17.797   2.442   0.997  1.00  0.00           H  
HETATM   68  H3  UNL     1      16.701   1.271   0.172  1.00  0.00           H  
HETATM   69  H4  UNL     1      17.300  -0.036   2.158  1.00  0.00           H  
HETATM   70  H5  UNL     1      17.730   1.486   3.034  1.00  0.00           H  
HETATM   71  H6  UNL     1      15.766   0.443   4.011  1.00  0.00           H  
HETATM   72  H7  UNL     1      15.404   2.079   3.296  1.00  0.00           H  
HETATM   73  H8  UNL     1      14.471   1.068   1.306  1.00  0.00           H  
HETATM   74  H9  UNL     1      13.628   0.516   2.861  1.00  0.00           H  
HETATM   75  H10 UNL     1      15.789  -1.056   1.327  1.00  0.00           H  
HETATM   76  H11 UNL     1      14.902  -1.574   2.828  1.00  0.00           H  
HETATM   77  H12 UNL     1      12.753  -1.572   1.560  1.00  0.00           H  
HETATM   78  H13 UNL     1      13.961  -2.677   0.847  1.00  0.00           H  
HETATM   79  H14 UNL     1      14.609  -0.854  -0.771  1.00  0.00           H  
HETATM   80  H15 UNL     1      13.307   0.184  -0.097  1.00  0.00           H  
HETATM   81  H16 UNL     1      12.719  -2.502  -1.496  1.00  0.00           H  
HETATM   82  H17 UNL     1      12.532  -0.806  -2.109  1.00  0.00           H  
HETATM   83  H18 UNL     1      10.911  -0.327  -0.289  1.00  0.00           H  
HETATM   84  H19 UNL     1      11.190  -1.983   0.325  1.00  0.00           H  
HETATM   85  H20 UNL     1      10.388  -2.859  -1.948  1.00  0.00           H  
HETATM   86  H21 UNL     1      10.232  -1.138  -2.453  1.00  0.00           H  
HETATM   87  H22 UNL     1       8.527  -0.648  -0.845  1.00  0.00           H  
HETATM   88  H23 UNL     1       8.012  -2.064  -1.771  1.00  0.00           H  
HETATM   89  H24 UNL     1       9.121  -2.318   1.061  1.00  0.00           H  
HETATM   90  H25 UNL     1       8.499  -3.627  -0.109  1.00  0.00           H  
HETATM   91  H26 UNL     1       6.760  -2.890   1.485  1.00  0.00           H  
HETATM   92  H27 UNL     1       6.438  -2.432  -0.235  1.00  0.00           H  
HETATM   93  H28 UNL     1       7.669  -0.616   1.937  1.00  0.00           H  
HETATM   94  H29 UNL     1       6.611   1.174   1.058  1.00  0.00           H  
HETATM   95  H30 UNL     1       5.219   0.211  -3.623  1.00  0.00           H  
HETATM   96  H31 UNL     1       4.241  -1.246  -3.895  1.00  0.00           H  
HETATM   97  H32 UNL     1       3.005   0.970  -4.125  1.00  0.00           H  
HETATM   98  H33 UNL     1       3.409   1.320  -2.393  1.00  0.00           H  
HETATM   99  H34 UNL     1       1.926  -1.119  -2.401  1.00  0.00           H  
HETATM  100  H35 UNL     1      -0.339  -0.329  -1.147  1.00  0.00           H  
HETATM  101  H36 UNL     1      -0.943  -0.541  -2.834  1.00  0.00           H  
HETATM  102  H37 UNL     1      -1.249   1.998  -2.921  1.00  0.00           H  
HETATM  103  H38 UNL     1      -0.933   2.001  -1.141  1.00  0.00           H  
HETATM  104  H39 UNL     1      -3.090   0.200  -1.675  1.00  0.00           H  
HETATM  105  H40 UNL     1      -5.631   2.984  -1.825  1.00  0.00           H  
HETATM  106  H41 UNL     1      -5.045   0.189  -1.436  1.00  0.00           H  
HETATM  107  H42 UNL     1      -7.552   2.020   0.968  1.00  0.00           H  
HETATM  108  H43 UNL     1      -7.383   3.131  -0.462  1.00  0.00           H  
HETATM  109  H44 UNL     1      -7.353   1.366  -0.708  1.00  0.00           H  
HETATM  110  H45 UNL     1      -6.008   4.131   0.907  1.00  0.00           H  
HETATM  111  H46 UNL     1      -4.258   3.920   0.578  1.00  0.00           H  
HETATM  112  H47 UNL     1      -5.060   3.155   2.035  1.00  0.00           H  
HETATM  113  H48 UNL     1      -5.842   0.051   0.366  1.00  0.00           H  
HETATM  114  H49 UNL     1      -5.659   0.973   1.910  1.00  0.00           H  
HETATM  115  H50 UNL     1      -3.529  -1.928  -0.268  1.00  0.00           H  
HETATM  116  H51 UNL     1      -6.574  -4.737   2.133  1.00  0.00           H  
HETATM  117  H52 UNL     1      -8.008  -0.864   0.209  1.00  0.00           H  
HETATM  118  H53 UNL     1      -7.837  -0.196   1.850  1.00  0.00           H  
HETATM  119  H54 UNL     1     -10.252  -0.943   2.303  1.00  0.00           H  
HETATM  120  H55 UNL     1      -9.694   1.356  -0.957  1.00  0.00           H  
HETATM  121  H56 UNL     1     -11.942   1.310  -2.747  1.00  0.00           H  
HETATM  122  H57 UNL     1     -15.440   4.712  -0.795  1.00  0.00           H  
HETATM  123  H58 UNL     1     -16.588   3.523  -0.135  1.00  0.00           H  
HETATM  124  H59 UNL     1     -13.151   2.838   3.459  1.00  0.00           H  
HETATM  125  H60 UNL     1      -9.413  -0.800  -1.522  1.00  0.00           H  
HETATM  126  H61 UNL     1     -11.505  -1.805  -2.111  1.00  0.00           H  
HETATM  127  H62 UNL     1      -9.969  -2.491   0.018  1.00  0.00           H  
HETATM  128  H63 UNL     1     -10.784  -4.781  -0.249  1.00  0.00           H  
HETATM  129  H64 UNL     1     -12.985  -3.535   2.291  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   69   70
CONECT    3    4   71   72
CONECT    4    5   73   74
CONECT    5    6   75   76
CONECT    6    7   77   78
CONECT    7    8   79   80
CONECT    8    9   81   82
CONECT    9   10   83   84
CONECT   10   11   85   86
CONECT   11   12   87   88
CONECT   12   13   89   90
CONECT   13   14   91   92
CONECT   14   15   15   93
CONECT   15   16   94
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   95   96
CONECT   20   21   97   98
CONECT   21   22   99
CONECT   22   23   23   24
CONECT   24   25  100  101
CONECT   25   26  102  103
CONECT   26   27  104
CONECT   27   28   28   29
CONECT   29   30   31  105
CONECT   30  106
CONECT   31   32   33   34
CONECT   32  107  108  109
CONECT   33  110  111  112
CONECT   34   35  113  114
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38  115
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  116
CONECT   43   44
CONECT   44   45  117  118
CONECT   45   46   60  119
CONECT   46   47
CONECT   47   48   58  120
CONECT   48   49   57
CONECT   49   50   50  121
CONECT   50   51
CONECT   51   52   52   57
CONECT   52   53   54
CONECT   53  122  123
CONECT   54   55   55
CONECT   55   56  124
CONECT   56   57   57
CONECT   58   59   60  125
CONECT   59  126
CONECT   60   61  127
CONECT   61   62
CONECT   62   63   63   64   65
CONECT   64  128
CONECT   65  129
END
Download

SMILES for HMDB0003945 ((2E)-Hexadecenoyl-CoA)

CCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0003945 ((2E)-Hexadecenoyl-CoA)

InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)
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Synonyms
ValueSource
(e)-C16:1 N-14-CoAHMDB
(e)-Hexadec-2-enoyl-CoA tetraanionHMDB
(e)-Hexadec-2-enoyl-coenzyme A tetraanionHMDB
(e)-Hexadec-2-enoyl-coenzyme A(4-)HMDB
trans-2-Hexadecenoyl-CoA(4-)HMDB
trans-2-Hexadecenoyl-coenzyme A tetraanionHMDB
trans-2-Hexadecenoyl-coenzyme A(4-)HMDB
trans-C16:1 N-14-CoAHMDB
trans-Hexadec-2-enoyl-CoA(4-)HMDB
(2E)-Hexadecenoyl-coenzyme AHMDB
trans-2-Hexadecenoyl-CoAHMDB
trans-2-Hexadecenoyl-coenzyme AHMDB
Chemical FormulaC37H64N7O17P3S
Average Molecular Weight1003.93
Monoisotopic Molecular Weight1003.329225797
IUPAC Name{[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(hexadec-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional Name[5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(hexadec-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid
CAS Registry Number4460-95-1
SMILES
CCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)
InChI KeyJUPAQFRKPHPXLD-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain 2-enoyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • 6-aminopurine
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Fatty amide
  • Imidolactam
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Phosphoric acid ester
  • Primary aromatic amine
  • Pyrimidine
  • Oxolane
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Carbothioic s-ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Alcohol
  • Organic nitrogen compound
  • Amine
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organosulfur compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Primary amine
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process