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Showing metabocard for (2E)-Dodecenoyl-CoA (HMDB0003712)

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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 03:47:32 UTC
Update Date2021-09-14 15:43:12 UTC
HMDB IDHMDB0003712
Secondary Accession Numbers
  • HMDB03712
Metabolite Identification
Common Name(2E)-Dodecenoyl-CoA
Description(2E)-Dodecenoyl-CoA is an intermediate in fatty acid metabolism, the substrate of the enzyme acyl-CoA oxidase [EC-1.3.3.6], and enzymes acyl-CoA dehydrogenase, long-chain-acyl-CoA dehydrogenase [EC 1.3.99.3-1.3.99.13]; (2E)-Dodecenoyl-CoA is an intermediate in fatty acid elongation in mitochondria, being the substrate of the enzyme enoyl-CoA hydratase and [EC 4.2.1.17]. (KEGG).
Structure
Data?1582752286
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003712 ((2E)-Dodecenoyl-CoA)


  Mrv1652305171801242D          

 61 63  0  0  0  0            999 V2000
  -19.1865   -2.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1865   -2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4720   -1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4720   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7575   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7575    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0431    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0431    1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3286    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3286    2.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6141    3.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6141    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3286    4.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8996    4.5020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1852    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4707    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7562    4.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0418    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0418    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3273    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6128    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8983    4.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1839    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1839    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4694    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4694    3.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7549    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0405    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3260    4.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6115    4.9145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826    4.9145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681    4.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2855    4.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8104    2.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    3.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    3.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    3.3844    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957    4.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870    4.3107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    3.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.0332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    4.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995    5.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    5.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    6.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    5.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    5.2952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0240    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    3.6394    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
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
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 12 13  2  0  0  0  0
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 18 19  2  0  0  0  0
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 20 21  1  0  0  0  0
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 60 46  1  0  0  0  0
 61 46  1  0  0  0  0
M  END
Download

3D MOL for HMDB0003712 ((2E)-Dodecenoyl-CoA)

     RDKit          3D

117119  0  0  0  0  0  0  0  0999 V2000
  -14.5143    1.4263    4.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8565    0.9212    2.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0232    1.6019    1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5608    1.3773    2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7741    2.0674    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1804    1.5336   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9647    0.0417   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5129   -0.2883   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3398   -1.8173   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7348   -2.3300   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0841   -2.9548   -2.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7643   -3.4245   -2.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6627   -4.0703   -3.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2703   -3.4695   -1.8545 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7641   -2.6899   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6732   -1.1686   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7654   -0.8089   -1.6155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4028   -1.1551   -1.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719   -1.8323   -0.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -0.6909   -2.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932   -1.2964   -3.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   -0.9921   -1.9186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971   -1.4836   -1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -2.2083   -2.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187   -1.1988   -0.7288 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2067   -0.3762    0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -0.6006   -1.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9131    0.7129   -1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -1.6306   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503   -0.3896   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    0.4497    0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447    0.6289    2.1777 P   0  0  2  0  0  5  0  0  0  0  0  0
    3.4969   -0.2839    3.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    2.2350    2.7426 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801    0.4213    1.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    1.4924    2.1314 P   0  0  2  0  0  5  0  0  0  0  0  0
    6.3314    1.4730    3.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600    3.0870    1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9674    1.1886    1.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749    0.1700    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4621   -0.1362    0.2915 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0916    0.9376   -0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7415    1.6456    0.6731 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8766    2.3960    0.1861 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2536    3.6438    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3656    3.9752   -0.1509 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6997    2.9447   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7475    2.7736   -1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7177    3.8157   -2.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8210    1.6058   -2.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9211    0.6194   -2.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9137    0.8045   -1.4184 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7687    1.9472   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0303    0.7275    1.8019 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3931    0.5786    2.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3945   -0.5799    1.3871 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3257   -1.4358    0.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5005   -2.8987    1.5829 P   0  0  1  0  0  5  0  0  0  0  0  0
   12.6736   -2.8339    2.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123   -3.4186    2.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9163   -4.0917    0.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3690    1.2308    4.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2848    2.5101    4.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6218    0.8423    4.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5779   -0.1655    2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9126    1.0991    2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3103    1.1191    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2563    2.6761    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7049   -3.0324   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6599   -0.7067   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296   -0.8297    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1890   -0.2302   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3895   -2.3902   -3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0729   -2.1462   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -0.8875    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.3154   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    1.3059   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    0.6341   -2.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -2.6542   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -1.3620   -3.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620   -1.5869   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -1.3647    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351    0.0266   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    2.2581    3.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    3.1633    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842    0.4898   -0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899   -0.7682    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3796   -0.9208   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921    2.4145    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7255    4.2462    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6345    4.2904   -2.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4182    4.0499   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0523   -0.3001   -2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4961    1.0431    2.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5789    0.9950    2.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8996   -1.0865    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737   -4.1482    2.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8847   -3.9903    0.2678 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  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
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 23 24  2  0
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 25 26  1  0
 25 27  1  0
 27 28  1  6
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 30 31  1  0
 32 31  1  6
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 32 34  1  0
 32 35  1  0
 36 35  1  6
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  1 62  1  0
  1 63  1  0
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  2 65  1  0
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 25 93  1  1
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 34103  1  0
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 40105  1  0
 40106  1  0
 41107  1  6
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 49111  1  0
 51112  1  0
 54113  1  1
 55114  1  0
 56115  1  1
 60116  1  0
 61117  1  0
M  END
Download

3D SDF for HMDB0003712 ((2E)-Dodecenoyl-CoA)


  Mrv1652305171801242D          

 61 63  0  0  0  0            999 V2000
  -19.1865   -2.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1865   -2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4720   -1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4720   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7575   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7575    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0431    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0431    1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3286    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3286    2.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6141    3.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6141    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3286    4.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8996    4.5020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1852    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4707    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7562    4.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0418    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0418    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3273    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6128    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8983    4.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1839    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1839    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4694    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4694    3.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7549    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1674    5.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0405    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3260    4.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6115    4.9145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826    4.9145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681    4.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    4.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    4.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    2.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    3.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    3.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    3.3844    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957    4.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870    4.3107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    3.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.0332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    4.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995    5.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    5.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    6.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    5.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    5.2952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0240    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    3.6394    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
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 44 39  1  0  0  0  0
 52 48  1  0  0  0  0
 56 51  1  0  0  0  0
 58 32  1  0  0  0  0
 59 35  1  0  0  0  0
 60 46  1  0  0  0  0
 61 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003712

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC=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/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)

> <INCHI_KEY>
IRFYVBULXZMEDE-UHFFFAOYSA-N

> <FORMULA>
C33H56N7O17P3S

> <MOLECULAR_WEIGHT>
947.82

> <EXACT_MASS>
947.266625539

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
91.59305892608474

> <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-(dodec-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>
1.41

> <JCHEM_LOGP>
-0.9488084581479616

> <ALOGPS_LOGS>
-2.61

> <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>
219.33720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(dodec-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 HMDB0003712 ((2E)-Dodecenoyl-CoA)

https://cactus.nci.nih.gov/chemical/structure/CCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:116})
117119  0  0  0  0  0  0  0  0999 V2000
  -22.1763    6.9124   -2.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7531    6.4278   -2.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4856    5.1429   -1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0624    4.6582   -1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7950    3.3734   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3718    2.8887   -1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1043    1.6038   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6811    1.1192   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4136   -0.1657   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0118   -0.6432   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1694   -0.8573    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8011   -1.3232    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4401   -1.5127   -0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6849   -1.6070    1.6108 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2231   -2.1439    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0887   -2.4556    1.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9056   -2.8902    0.9198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7767   -3.2199    1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7404   -3.1569    2.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597   -3.6669    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -3.9786    1.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5165   -4.2637   -2.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436   -2.7542   -0.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -2.1462   -1.3150 P   0  0  1  0  0  0  0  0  0  0  0  0
    8.3073   -3.0137   -1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857   -2.1937   -2.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2310   -0.6193   -0.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1966    0.2290   -1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1707    1.6069   -0.8275 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6280    1.5208    0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0569    2.8383    0.9221 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4842    3.5725   -0.3636 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8759    3.8936   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -22.8887    6.1455   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2873    7.1093   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3668    7.8278   -2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6421    6.2309   -3.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.1260   -0.9327   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6914   -0.8113   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4898   -0.6892    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4641   -3.0386    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9100   -1.3503    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8477   -1.5609    2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4018   -3.2493    2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9346   -2.9406   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007   -4.5617    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466   -2.8733    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -3.0839    2.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384   -4.7722    2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -4.4636    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -6.2344    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023   -4.7403   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -2.5798    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -2.2201    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -3.0425   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -5.1257    2.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016   -3.5165    2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290   -3.6797    3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116   -5.7583    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -4.8986   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8217   -5.2835    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5635   -3.0273   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1890   -0.2083   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9590    0.3319   -2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1687    2.0338   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9017    2.7686    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8897    4.4755   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1194    4.4833    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7679    3.0487   -2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8284    1.0267   -4.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7805    0.2096   -4.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2130    2.5284    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063    6.7991    4.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836    7.1713    4.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193    5.9719    3.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
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  2 65  1  0  0  0  0
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 31 32  1  0  0  0  0
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 32 34  2  6  0  0  0
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 33103  1  0  0  0  0
 35 36  1  0  0  0  0
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 37104  1  0  0  0  0
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 40105  1  0  0  0  0
 40106  1  0  0  0  0
 41 42  1  0  0  0  0
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 41107  1  6  0  0  0
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 49112  1  0  0  0  0
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 57 58  2  0  0  0  0
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 58115  1  0  0  0  0
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 60 61  1  0  0  0  0
 61116  1  0  0  0  0
 61117  1  0  0  0  0
M  END
$$$$
Download

PDB for HMDB0003712 ((2E)-Dodecenoyl-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     -35.815  -5.456   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -35.815  -3.916   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -34.481  -3.146   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -34.481  -1.606   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -33.147  -0.836   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -33.147   0.704   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -31.814   1.474   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -31.814   3.014   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -30.480   3.784   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -30.480   5.324   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -29.146   6.094   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -29.146   7.634   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -30.480   8.404   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0     -27.813   8.404   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0     -26.479   7.634   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -25.145   8.404   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0     -23.812   7.634   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0     -22.478   8.404   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -22.478   9.944   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -21.144   7.634   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -19.811   8.404   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0     -18.477   7.634   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0     -17.143   8.404   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -17.143   9.944   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -15.810   7.634   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -15.810   6.094   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -14.476   8.404   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.706   7.070   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -15.246   9.737   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.142   9.174   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -11.809   8.404   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0     -10.475   9.174   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0      -9.705   7.840   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.141   9.944   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0      -7.807   9.174   0.000  0.00  0.00           P+0
HETATM   36  O   UNK     0      -8.577   7.840   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.474   8.404   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.140   9.174   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.806   8.404   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.400   9.030   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.369   7.886   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.139   6.552   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.513   5.145   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.645   6.872   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.790   5.842   0.000  0.00  0.00           O+0
HETATM   46  P   UNK     0      -6.255   6.318   0.000  0.00  0.00           P+0
HETATM   47  O   UNK     0      -5.779   7.782   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0       0.162   8.047   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       1.193   6.902   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       2.600   7.529   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       2.439   9.060   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.932   9.380   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       0.457  10.845   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       1.487  11.989   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       2.993  11.669   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       3.469  10.205   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0       4.976   9.884   0.000  0.00  0.00           N+0
HETATM   58  O   UNK     0     -11.245  10.507   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -7.037  10.507   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -6.730   4.853   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -7.719   6.794   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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   58                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37   59                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   39                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   60   61                                             
CONECT   47   46                                                            
CONECT   48   41   49   52                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53   48                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   51                                                  
CONECT   57   56                                                            
CONECT   58   32                                                            
CONECT   59   35                                                            
CONECT   60   46                                                            
CONECT   61   46                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END
Download

3D PDB for HMDB0003712 ((2E)-Dodecenoyl-CoA)

COMPND    https://cactus.nci.nih.gov/chemical/structure/CCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  C   UNL     1     -22.176   6.912  -2.188  1.00  0.00           C  
HETATM    2  C   UNL     1     -20.753   6.428  -2.472  1.00  0.00           C  
HETATM    3  C   UNL     1     -20.486   5.143  -1.685  1.00  0.00           C  
HETATM    4  C   UNL     1     -19.062   4.658  -1.969  1.00  0.00           C  
HETATM    5  C   UNL     1     -18.795   3.373  -1.183  1.00  0.00           C  
HETATM    6  C   UNL     1     -17.372   2.889  -1.466  1.00  0.00           C  
HETATM    7  C   UNL     1     -17.104   1.604  -0.680  1.00  0.00           C  
HETATM    8  C   UNL     1     -15.681   1.119  -0.963  1.00  0.00           C  
HETATM    9  C   UNL     1     -15.414  -0.166  -0.177  1.00  0.00           C  
HETATM   10  C   UNL     1     -14.012  -0.643  -0.457  1.00  0.00           C  
HETATM   11  C   UNL     1     -13.169  -0.857   0.550  1.00  0.00           C  
HETATM   12  C   UNL     1     -11.801  -1.323   0.277  1.00  0.00           C  
HETATM   13  O   UNL     1     -11.440  -1.513  -0.869  1.00  0.00           O  
HETATM   14  S   UNL     1     -10.685  -1.607   1.611  1.00  0.00           S  
HETATM   15  C   UNL     1      -9.223  -2.144   0.688  1.00  0.00           C  
HETATM   16  C   UNL     1      -8.089  -2.456   1.666  1.00  0.00           C  
HETATM   17  N   UNL     1      -6.906  -2.890   0.920  1.00  0.00           N  
HETATM   18  C   UNL     1      -5.777  -3.220   1.578  1.00  0.00           C  
HETATM   19  O   UNL     1      -5.740  -3.157   2.789  1.00  0.00           O  
HETATM   20  C   UNL     1      -4.560  -3.667   0.810  1.00  0.00           C  
HETATM   21  C   UNL     1      -3.425  -3.979   1.788  1.00  0.00           C  
HETATM   22  N   UNL     1      -2.242  -4.413   1.042  1.00  0.00           N  
HETATM   23  C   UNL     1      -1.113  -4.743   1.700  1.00  0.00           C  
HETATM   24  O   UNL     1      -1.047  -4.593   2.902  1.00  0.00           O  
HETATM   25  C   UNL     1       0.066  -5.297   0.943  1.00  0.00           C  
HETATM   26  O   UNL     1      -0.308  -5.533  -0.416  1.00  0.00           O  
HETATM   27  C   UNL     1       1.219  -4.292   0.987  1.00  0.00           C  
HETATM   28  C   UNL     1       0.733  -2.936   0.471  1.00  0.00           C  
HETATM   29  C   UNL     1       1.710  -4.143   2.429  1.00  0.00           C  
HETATM   30  C   UNL     1       2.366  -4.792   0.107  1.00  0.00           C  
HETATM   31  O   UNL     1       3.442  -3.854   0.149  1.00  0.00           O  
HETATM   32  P   UNL     1       4.817  -4.059  -0.664  1.00  0.00           P  
HETATM   33  O   UNL     1       5.592  -5.348  -0.089  1.00  0.00           O  
HETATM   34  O   UNL     1       4.516  -4.264  -2.098  1.00  0.00           O  
HETATM   35  O   UNL     1       5.744  -2.754  -0.490  1.00  0.00           O  
HETATM   36  P   UNL     1       6.985  -2.146  -1.315  1.00  0.00           P  
HETATM   37  O   UNL     1       8.307  -3.014  -1.012  1.00  0.00           O  
HETATM   38  O   UNL     1       6.686  -2.194  -2.764  1.00  0.00           O  
HETATM   39  O   UNL     1       7.231  -0.619  -0.868  1.00  0.00           O  
HETATM   40  C   UNL     1       8.197   0.229  -1.492  1.00  0.00           C  
HETATM   41  C   UNL     1       8.171   1.607  -0.828  1.00  0.00           C  
HETATM   42  O   UNL     1       8.628   1.521   0.539  1.00  0.00           O  
HETATM   43  C   UNL     1       9.057   2.838   0.922  1.00  0.00           C  
HETATM   44  C   UNL     1       9.484   3.572  -0.364  1.00  0.00           C  
HETATM   45  O   UNL     1      10.876   3.894  -0.317  1.00  0.00           O  
HETATM   46  C   UNL     1       9.200   2.554  -1.494  1.00  0.00           C  
HETATM   47  O   UNL     1      10.389   1.845  -1.852  1.00  0.00           O  
HETATM   48  P   UNL     1      11.000   1.852  -3.341  1.00  0.00           P  
HETATM   49  O   UNL     1      12.402   1.062  -3.350  1.00  0.00           O  
HETATM   50  O   UNL     1       9.970   1.130  -4.347  1.00  0.00           O  
HETATM   51  O   UNL     1      11.218   3.250  -3.778  1.00  0.00           O  
HETATM   52  N   UNL     1       7.951   3.556   1.562  1.00  0.00           N  
HETATM   53  C   UNL     1       6.622   3.302   1.397  1.00  0.00           C  
HETATM   54  N   UNL     1       5.919   4.129   2.114  1.00  0.00           N  
HETATM   55  C   UNL     1       6.750   4.964   2.783  1.00  0.00           C  
HETATM   56  C   UNL     1       8.064   4.603   2.441  1.00  0.00           C  
HETATM   57  N   UNL     1       9.078   5.278   2.972  1.00  0.00           N  
HETATM   58  C   UNL     1       8.860   6.272   3.807  1.00  0.00           C  
HETATM   59  N   UNL     1       7.643   6.647   4.158  1.00  0.00           N  
HETATM   60  C   UNL     1       6.567   6.030   3.682  1.00  0.00           C  
HETATM   61  N   UNL     1       5.297   6.431   4.055  1.00  0.00           N  
HETATM   62  H   UNL     1     -22.889   6.146  -2.492  1.00  0.00           H  
HETATM   63  H   UNL     1     -22.287   7.109  -1.122  1.00  0.00           H  
HETATM   64  H   UNL     1     -22.367   7.828  -2.748  1.00  0.00           H  
HETATM   65  H   UNL     1     -20.642   6.231  -3.538  1.00  0.00           H  
HETATM   66  H   UNL     1     -20.041   7.195  -2.168  1.00  0.00           H  
HETATM   67  H   UNL     1     -20.597   5.340  -0.619  1.00  0.00           H  
HETATM   68  H   UNL     1     -21.198   4.376  -1.989  1.00  0.00           H  
HETATM   69  H   UNL     1     -18.951   4.461  -3.035  1.00  0.00           H  
HETATM   70  H   UNL     1     -18.350   5.425  -1.665  1.00  0.00           H  
HETATM   71  H   UNL     1     -18.906   3.570  -0.116  1.00  0.00           H  
HETATM   72  H   UNL     1     -19.507   2.606  -1.486  1.00  0.00           H  
HETATM   73  H   UNL     1     -17.261   2.692  -2.533  1.00  0.00           H  
HETATM   74  H   UNL     1     -16.659   3.656  -1.162  1.00  0.00           H  
HETATM   75  H   UNL     1     -17.215   1.801   0.387  1.00  0.00           H  
HETATM   76  H   UNL     1     -17.817   0.837  -0.984  1.00  0.00           H  
HETATM   77  H   UNL     1     -15.570   0.922  -2.030  1.00  0.00           H  
HETATM   78  H   UNL     1     -14.969   1.886  -0.659  1.00  0.00           H  
HETATM   79  H   UNL     1     -15.525   0.031   0.889  1.00  0.00           H  
HETATM   80  H   UNL     1     -16.126  -0.933  -0.481  1.00  0.00           H  
HETATM   81  H   UNL     1     -13.691  -0.811  -1.474  1.00  0.00           H  
HETATM   82  H   UNL     1     -13.490  -0.689   1.568  1.00  0.00           H  
HETATM   83  H   UNL     1      -9.464  -3.039   0.114  1.00  0.00           H  
HETATM   84  H   UNL     1      -8.910  -1.350   0.010  1.00  0.00           H  
HETATM   85  H   UNL     1      -7.848  -1.561   2.240  1.00  0.00           H  
HETATM   86  H   UNL     1      -8.402  -3.249   2.345  1.00  0.00           H  
HETATM   87  H   UNL     1      -6.935  -2.941  -0.049  1.00  0.00           H  
HETATM   88  H   UNL     1      -4.801  -4.562   0.236  1.00  0.00           H  
HETATM   89  H   UNL     1      -4.247  -2.873   0.132  1.00  0.00           H  
HETATM   90  H   UNL     1      -3.184  -3.084   2.362  1.00  0.00           H  
HETATM   91  H   UNL     1      -3.738  -4.772   2.467  1.00  0.00           H  
HETATM   92  H   UNL     1      -2.271  -4.464   0.073  1.00  0.00           H  
HETATM   93  H   UNL     1       0.383  -6.234   1.400  1.00  0.00           H  
HETATM   94  H   UNL     1      -0.602  -4.740  -0.886  1.00  0.00           H  
HETATM   95  H   UNL     1      -0.084  -2.580   1.098  1.00  0.00           H  
HETATM   96  H   UNL     1       1.555  -2.220   0.503  1.00  0.00           H  
HETATM   97  H   UNL     1       0.384  -3.042  -0.556  1.00  0.00           H  
HETATM   98  H   UNL     1       1.948  -5.126   2.835  1.00  0.00           H  
HETATM   99  H   UNL     1       2.602  -3.517   2.446  1.00  0.00           H  
HETATM  100  H   UNL     1       0.929  -3.680   3.032  1.00  0.00           H  
HETATM  101  H   UNL     1       2.712  -5.758   0.475  1.00  0.00           H  
HETATM  102  H   UNL     1       2.016  -4.899  -0.920  1.00  0.00           H  
HETATM  103  H   UNL     1       5.822  -5.284   0.848  1.00  0.00           H  
HETATM  104  H   UNL     1       8.563  -3.027  -0.079  1.00  0.00           H  
HETATM  105  H   UNL     1       9.189  -0.208  -1.383  1.00  0.00           H  
HETATM  106  H   UNL     1       7.959   0.332  -2.551  1.00  0.00           H  
HETATM  107  H   UNL     1       7.169   2.034  -0.871  1.00  0.00           H  
HETATM  108  H   UNL     1       9.902   2.769   1.607  1.00  0.00           H  
HETATM  109  H   UNL     1       8.890   4.476  -0.503  1.00  0.00           H  
HETATM  110  H   UNL     1      11.119   4.483   0.409  1.00  0.00           H  
HETATM  111  H   UNL     1       8.768   3.049  -2.364  1.00  0.00           H  
HETATM  112  H   UNL     1      12.828   1.027  -4.217  1.00  0.00           H  
HETATM  113  H   UNL     1       9.780   0.210  -4.121  1.00  0.00           H  
HETATM  114  H   UNL     1       6.213   2.528   0.763  1.00  0.00           H  
HETATM  115  H   UNL     1       9.706   6.799   4.220  1.00  0.00           H  
HETATM  116  H   UNL     1       5.184   7.171   4.671  1.00  0.00           H  
HETATM  117  H   UNL     1       4.519   5.972   3.700  1.00  0.00           H  
CONECT    1    2   62   63   64                                       
CONECT    2    1    3   65   66                                       
CONECT    3    2    4   67   68                                       
CONECT    4    3    5   69   70                                       
CONECT    5    4    6   71   72                                       
CONECT    6    5    7   73   74                                       
CONECT    7    6    8   75   76                                       
CONECT    8    7    9   77   78                                       
CONECT    9    8   10   79   80                                       
CONECT   10    9   11   11   81                                       
CONECT   11   10   10   12   82                                       
CONECT   12   11   13   13   14                                       
CONECT   13   12   12                                                 
CONECT   14   12   15                                                 
CONECT   15   14   16   83   84                                       
CONECT   16   15   17   85   86                                       
CONECT   17   16   18   87                                            
CONECT   18   17   19   19   20                                       
CONECT   19   18   18                                                 
CONECT   20   18   21   88   89                                       
CONECT   21   20   22   90   91                                       
CONECT   22   21   23   92                                            
CONECT   23   22   24   24   25                                       
CONECT   24   23   23                                                 
CONECT   25   23   26   27   93                                       
CONECT   26   25   94                                                 
CONECT   27   25   28   29   30                                       
CONECT   28   27   95   96   97                                       
CONECT   29   27   98   99  100                                       
CONECT   30   27   31  101  102                                       
CONECT   31   30   32                                                 
CONECT   32   31   33   34   34                                       
CONECT   32   35                                                      
CONECT   33   32  103                                                 
CONECT   34   32   32                                                 
CONECT   35   32   36                                                 
CONECT   36   35   37   38   38                                       
CONECT   36   39                                                      
CONECT   37   36  104                                                 
CONECT   38   36   36                                                 
CONECT   39   36   40                                                 
CONECT   40   39   41  105  106                                       
CONECT   41   40   42   46  107                                       
CONECT   42   41   43                                                 
CONECT   43   42   44   52  108                                       
CONECT   44   43   45   46  109                                       
CONECT   45   44  110                                                 
CONECT   46   44   41   47  111                                       
CONECT   47   46   48                                                 
CONECT   48   47   49   50   51                                       
CONECT   48   51                                                      
CONECT   49   48  112                                                 
CONECT   50   48  113                                                 
CONECT   51   48   48                                                 
CONECT   52   43   53   56                                            
CONECT   53   52   54   54  114                                       
CONECT   54   53   53   55                                            
CONECT   55   54   56   56   60                                       
CONECT   56   55   55   52   57                                       
CONECT   57   56   58   58                                            
CONECT   58   57   57   59  115                                       
CONECT   59   58   60   60                                            
CONECT   60   59   59   55   61                                       
CONECT   61   60  116  117                                            
CONECT   62    1                                                      
CONECT   63    1                                                      
CONECT   64    1                                                      
CONECT   65    2                                                      
CONECT   66    2                                                      
CONECT   67    3                                                      
CONECT   68    3                                                      
CONECT   69    4                                                      
CONECT   70    4                                                      
CONECT   71    5                                                      
CONECT   72    5                                                      
CONECT   73    6                                                      
CONECT   74    6                                                      
CONECT   75    7                                                      
CONECT   76    7                                                      
CONECT   77    8                                                      
CONECT   78    8                                                      
CONECT   79    9                                                      
CONECT   80    9                                                      
CONECT   81   10                                                      
CONECT   82   11                                                      
CONECT   83   15                                                      
CONECT   84   15                                                      
CONECT   85   16                                                      
CONECT   86   16                                                      
CONECT   87   17                                                      
CONECT   88   20                                                      
CONECT   89   20                                                      
CONECT   90   21                                                      
CONECT   91   21                                                      
CONECT   92   22                                                      
CONECT   93   25                                                      
CONECT   94   26                                                      
CONECT   95   28                                                      
CONECT   96   28                                                      
CONECT   97   28                                                      
CONECT   98   29                                                      
CONECT   99   29                                                      
CONECT  100   29                                                      
CONECT  101   30                                                      
CONECT  102   30                                                      
CONECT  103   33                                                      
CONECT  104   37                                                      
CONECT  105   40                                                      
CONECT  106   40                                                      
CONECT  107   41                                                      
CONECT  108   43                                                      
CONECT  109   44                                                      
CONECT  110   45                                                      
CONECT  111   46                                                      
CONECT  112   49                                                      
CONECT  113   50                                                      
CONECT  114   53                                                      
CONECT  115   58                                                      
CONECT  116   61                                                      
CONECT  117   61                                                      
MASTER        0    0    0    0    0    0    0    0  117    0  117    0
END
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SMILES for HMDB0003712 ((2E)-Dodecenoyl-CoA)

CCCCCCCCCC=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 HMDB0003712 ((2E)-Dodecenoyl-CoA)

InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Dodecenoyl-CoAHMDB
Dodecenoyl+2-dodecenoyl, (e)-isomerHMDB
Dodecenoyl-coenzyme AHMDB
Dodecenoyl+2-dodecenoylHMDB
Chemical FormulaC33H56N7O17P3S
Average Molecular Weight947.82
Monoisotopic Molecular Weight947.266625539
IUPAC Name{[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(dodec-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-(dodec-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 Number1066-12-2
SMILES
CCCCCCCCCC=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/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)
InChI KeyIRFYVBULXZMEDE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentMedium-chain 2-enoyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Imidolactam
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Pyrimidine
  • Alkyl phosphate
  • Fatty amide
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Secondary alcohol
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.519Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.56 g/LALOGPS
logP1.41ALOGPS
logP-0.95ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity219.34 m³·mol⁻¹ChemAxon
Polarizability91.59 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
MSMass Spectrum (Electron Ionization)splash10-05nb-8602198200-e23943fe62a9f5f5297f2021-09-05View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1911100102-0f015aa2662cd015dc132019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0921300000-e08ae94553bbc696f9152019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1900100000-a1c3b4a949ebec134a762019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-3922031304-7a5148734e1f08e8257c2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-3901110000-038ea5434d96880190a12019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057i-5900000000-1c0fd446ddee5cce1b462019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000000009-983824b3dc4935215fda2021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-4200302409-0c27a425d055070575912021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00p0-3302501906-4e51e92e28749536f9b42021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000019-af69a666b358b30d70f22021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1901000456-82b2f81fe92b050b4cdb2021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0002900000-e1034929d627103b76e02021-09-07View Spectrum

NMR

Spectrum TypeDescriptionDeposition DateView
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16View Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB023218
KNApSAcK IDNot Available
Chemspider ID4338537
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5165851
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDDD2COA
MarkerDB IDNot Available
References
Synthesis ReferenceStruijk, Cornelia B.; Beerthuis, R. K. The enzymic conversion of 3cis-and 3trans-alkenoyl-CoA esters into their 2trans-isomers. Biochimica et Biophysica Acta, Lipids and Lipid Metabolism (1966), 116(1), 12-22.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Only showing the first 10 proteins. There are 115 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. 3-ketoacyl-CoA thiolase, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Abolishes BNIP3-mediated apoptosis and mitochondrial damage.
Gene Name:
ACAA2
Uniprot ID:
P42765
Molecular weight:
41923.82
Enzyme Details
2. 3-ketoacyl-CoA thiolase, peroxisomal
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
ACAA1
Uniprot ID:
P09110
Molecular weight:
34664.46
Enzyme Details
3. Trifunctional enzyme subunit beta, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
HADHB
Uniprot ID:
P55084
Molecular weight:
51293.955
Enzyme Details
4. Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Plays a role in valine and pyrimidine metabolism. Binds fatty acyl-CoA.
Gene Name:
ALDH6A1
Uniprot ID:
Q02252
Molecular weight:
57839.31
Enzyme Details
5. Long-chain specific acyl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Not Available
Gene Name:
ACADL
Uniprot ID:
P28330
Molecular weight:
47655.275
Reactions
Lauroyl-CoA + FAD → (2E)-Dodecenoyl-CoA + FADHdetails
Enzyme Details
6. Short-chain specific acyl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Not Available
Gene Name:
ACADS
Uniprot ID:
P16219
Molecular weight:
44296.705
Enzyme Details
7. Medium-chain specific acyl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
This enzyme is specific for acyl chain lengths of 4 to 16.
Gene Name:
ACADM
Uniprot ID:
P11310
Molecular weight:
46587.98
Reactions
Lauroyl-CoA + FAD → (2E)-Dodecenoyl-CoA + FADHdetails
Enzyme Details
8. Peroxisomal acyl-coenzyme A oxidase 1
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Catalyzes the desaturation of acyl-CoAs to 2-trans-enoyl-CoAs. Isoform 1 shows highest activity against medium-chain fatty acyl-CoAs and activity decreases with increasing chain length. Isoform 2 is active against a much broader range of substrates and shows activity towards very long-chain acyl-CoAs. Isoform 2 is twice as active as isoform 1 against 16-hydroxy-palmitoyl-CoA and is 25% more active against 1,16-hexadecanodioyl-CoA.
Gene Name:
ACOX1
Uniprot ID:
Q15067
Molecular weight:
70135.205
Reactions
Lauroyl-CoA + FAD → (2E)-Dodecenoyl-CoA + FADHdetails
Enzyme Details
9. Peroxisomal acyl-coenzyme A oxidase 2
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Oxidizes the CoA esters of the bile acid intermediates di- and tri-hydroxycholestanoic acids.
Gene Name:
ACOX2
Uniprot ID:
Q99424
Molecular weight:
76826.14
Enzyme Details
10. Isovaleryl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Not Available
Gene Name:
IVD
Uniprot ID:
P26440
Molecular weight:
43055.325

Transporters

Enzyme Details
1. Long-chain fatty acid transport protein 1
General function:
Lipid transport and metabolism
Specific function:
Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:
SLC27A1
Uniprot ID:
Q6PCB7
Molecular weight:
71107.5

Only showing the first 10 proteins. There are 115 proteins in total.

Show all enzymes and transporters