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Showing metabocard for (2E)-Tetradecenoyl-CoA (HMDB0003946)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (113)transporters (1) Show 114 proteinsXML
enzymes (113)transporters (1) Show 114 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 07:53:12 UTC
Update Date2022-03-07 02:49:20 UTC
HMDB IDHMDB0003946
Secondary Accession Numbers
  • HMDB0013082
  • HMDB03946
  • HMDB13082
Metabolite Identification
Common Name(2E)-Tetradecenoyl-CoA
Description(2E)-Tetradecenoyl-CoA is an intermediate in fatty acid metabolism, the substrate of the enzymes acyl-CoA oxidase and Oxidoreductases [EC 1.3.3.6-1.3.99.-] and enzymes acyl-CoA dehydrogenase, long-chain-acyl-CoA dehydrogenase [EC 1.3.99.3-1.3.99.13]; (2E)-Tetradecenoyl-CoA is an intermediate in fatty acid elongation in mitochondria, being the substrate of the enzyme trans-2-enoyl-CoA reductase (NADPH) [EC 1.3.1.38]. (KEGG).
Structure
Data?1582752292
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003946 ((2E)-Tetradecenoyl-CoA)


  Mrv0541 02231219502D          

 63 65  0  0  1  0            999 V2000
   27.3431  -12.8285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0659  -12.4972    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.6403  -13.5199    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.0616  -13.3731    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491  -14.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128  -13.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4553  -14.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9719  -14.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6190  -11.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4537  -11.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3085  -13.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6780  -13.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8148  -13.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1240  -14.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1565  -12.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0741  -14.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3985  -12.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7247  -14.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5727  -12.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4155  -12.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1811  -13.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5078  -16.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5078  -17.3413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0126  -15.8523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2981  -17.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0126  -18.3274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4107  -13.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2534  -13.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7663  -13.8943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2803  -14.5609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5505  -14.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7640  -15.2293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2188  -13.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7271  -16.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9892  -16.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7271  -17.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2361  -13.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0126  -17.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9892  -13.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4830  -13.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2981  -16.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5730  -12.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8992  -14.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6575  -13.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7818  -12.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0287  -12.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4501  -12.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3604  -12.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2032  -12.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6073  -12.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8715  -11.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9390  -12.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0789  -13.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6246  -12.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1859  -12.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8320  -13.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2928  -11.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5176  -13.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5003  -13.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7645  -12.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9217  -12.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6748  -13.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0962  -13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 29  6  1  6  0  0  0
 30  7  1  6  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 16 39  1  0  0  0  0
 19 44  2  0  0  0  0
 20 59  2  0  0  0  0
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 58 60  2  0  0  0  0
 60 63  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
Download

3D MOL for HMDB0003946 ((2E)-Tetradecenoyl-CoA)

HMDB0003946
     RDKit          3D
(2E)-Tetradecenoyl-CoA
123125  0  0  0  0  0  0  0  0999 V2000
   15.3704    4.6905   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9570    4.5012   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6876    2.9987   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3000    2.7687   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0141    1.2737   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9730    0.5343    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6456   -0.9341    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2719   -1.2315    1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0222   -2.7404    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626   -3.3141   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548   -2.8258   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6513   -3.1597   -0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1762   -3.9017    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662   -4.1392    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171   -4.8648    1.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072   -3.4359   -0.9664 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628   -4.0671   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -3.5305   -1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -2.1034   -1.4225 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -1.4220   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -2.0704    0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2058    0.0553   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    0.4992    1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -0.1750    1.7656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -0.0452    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    0.6792    0.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -0.7888    1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577   -1.5876    2.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    0.0781    2.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243    1.0539    3.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097   -0.8476    3.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    0.8273    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750   -0.0178    0.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7743    0.9091   -0.7530 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.2256    2.2270   -0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    1.2644   -2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1358    0.0458   -1.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8921   -0.7271    0.0243 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.2572   -0.2810    1.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6698   -2.3953   -0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5305   -0.4045   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2877   -1.2647    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7659   -0.8811    0.7033 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9195    0.4177    1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1002    0.8465    0.5692 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1573    2.3080    0.5688 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3919    3.1561    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7643    4.4334    0.9773 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7626    4.3946    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4801    5.3990   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2530    6.7773   -0.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4450    5.0502   -1.3758 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7010    3.7402   -1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9900    2.7773   -1.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0095    3.0388   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9367    0.4273   -0.8787 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.1293    0.3008   -1.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2047   -0.8745   -0.7105 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9558   -1.9700   -1.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2895   -2.9094   -2.2962 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.0328   -4.2136   -2.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6373   -3.1791   -2.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4260   -2.0530   -3.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3760    4.7171   -2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0052    3.8245   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7784    5.6434   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2504    4.9550   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    4.9146    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8205    2.5493   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4360    2.5779   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452    3.1719    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5224    3.2044   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9688    1.1585    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1204    0.8649   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8395    0.8989    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0295    0.6554    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7682   -1.2827   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3984   -1.5212    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4698   -0.7025    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2573   -0.9265    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1638   -2.9095    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9090   -3.1595    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0737   -3.1610   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9360   -4.4340   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3128   -3.3088   -2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1618   -1.7352   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9339   -2.7193   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8418   -4.3662    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -3.8286    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338   -5.1930   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246   -3.8898   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -4.0166   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456   -1.5660   -2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746    0.3869   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    0.5378   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    1.6119    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    0.2762    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -0.7993    2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402   -1.5183    1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -2.4331    2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288    1.9758    2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061    1.3877    4.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    0.5800    4.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565   -0.2045    3.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -1.5510    2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141   -1.4916    3.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733    1.4419    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981    1.5381    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049    0.8188   -2.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1927   -2.6971   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0800   -2.2874    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9284   -1.1355    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3734   -1.5245    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9337    0.3786    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6117    2.8200    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2870    7.1694   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0095    7.4623   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4786    3.4756   -2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3020    1.1704   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9903    0.5632   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2936   -0.8869   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4459   -3.9847   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7495   -2.6139   -4.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 56119  1  6
 57120  1  0
 58121  1  6
 62122  1  0
 63123  1  0
M  END
Download

3D SDF for HMDB0003946 ((2E)-Tetradecenoyl-CoA)


  Mrv0541 02231219502D          

 63 65  0  0  1  0            999 V2000
   27.3431  -12.8285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0659  -12.4972    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.6403  -13.5199    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.0616  -13.3731    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491  -14.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128  -13.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4553  -14.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9719  -14.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6190  -11.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4537  -11.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3085  -13.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6780  -13.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8148  -13.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1240  -14.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1565  -12.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0741  -14.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3985  -12.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7247  -14.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5727  -12.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4155  -12.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1811  -13.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5078  -16.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5078  -17.3413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0126  -15.8523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2981  -17.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0126  -18.3274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4107  -13.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2534  -13.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7663  -13.8943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2803  -14.5609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5505  -14.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7640  -15.2293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2188  -13.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7271  -16.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9892  -16.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7271  -17.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2361  -13.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0126  -17.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9892  -13.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4830  -13.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2981  -16.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5730  -12.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8992  -14.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6575  -13.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7818  -12.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0287  -12.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4501  -12.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3604  -12.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2032  -12.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6073  -12.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8715  -11.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9390  -12.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0789  -13.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6246  -12.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1859  -12.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8320  -13.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2928  -11.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5176  -13.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5003  -13.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7645  -12.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9217  -12.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6748  -13.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0962  -13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 29  6  1  6  0  0  0
 30  7  1  6  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 16 39  1  0  0  0  0
 19 44  2  0  0  0  0
 20 59  2  0  0  0  0
 21 63  2  0  0  0  0
 32 22  1  1  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 36  1  0  0  0  0
 24 34  1  0  0  0  0
 24 41  2  0  0  0  0
 25 38  2  0  0  0  0
 25 41  1  0  0  0  0
 26 38  1  0  0  0  0
 27 44  1  0  0  0  0
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 28 61  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 33  1  1  0  0  0
 34 36  2  0  0  0  0
 36 38  1  0  0  0  0
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 37 40  1  0  0  0  0
 37 42  1  0  0  0  0
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 39 44  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 58  1  0  0  0  0
 56 59  1  0  0  0  0
 58 60  2  0  0  0  0
 60 63  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003946

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b15-14+/t24-,28-,29-,30?,34-/m1/s1

> <INCHI_KEY>
MBCVYCOKMMMWLX-IKUURZALSA-N

> <FORMULA>
C35H60N7O17P3S

> <MOLECULAR_WEIGHT>
975.874

> <EXACT_MASS>
975.297923755

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
95.68439777092169

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-tetradec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
-1.1532628849663547

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.67877117985815

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
228.53920000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-tetradec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0003946 ((2E)-Tetradecenoyl-CoA)

HMDB0003946
     RDKit          3D
(2E)-Tetradecenoyl-CoA
123125  0  0  0  0  0  0  0  0999 V2000
   15.3704    4.6905   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9570    4.5012   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6876    2.9987   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3000    2.7687   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0141    1.2737   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9730    0.5343    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6456   -0.9341    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2719   -1.2315    1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0222   -2.7404    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626   -3.3141   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548   -2.8258   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6513   -3.1597   -0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1762   -3.9017    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662   -4.1392    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171   -4.8648    1.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072   -3.4359   -0.9664 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628   -4.0671   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0003946 ((2E)-Tetradecenoyl-CoA)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      51.040 -23.947   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      26.256 -23.328   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      31.062 -25.237   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      33.715 -24.963   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      27.158 -27.955   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      25.224 -24.471   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      23.250 -27.178   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      29.814 -26.140   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      27.289 -22.185   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      25.114 -22.295   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      32.309 -24.334   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      27.399 -24.361   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      35.121 -25.592   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      31.965 -26.485   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      30.159 -23.990   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      39.338 -27.478   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      34.344 -23.557   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      33.086 -26.369   0.000  0.00  0.00           O+0
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HETATM   21  O   UNK     0      52.605 -26.107   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      25.215 -29.892   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      25.215 -32.370   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      22.424 -29.591   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      21.090 -31.901   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      22.424 -34.211   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      41.833 -25.672   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      47.140 -25.124   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      25.697 -25.936   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.790 -27.180   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.161 -26.415   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.693 -28.428   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.408 -25.512   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.757 -30.361   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.113 -31.131   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.757 -31.901   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.774 -25.318   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.424 -32.671   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      39.180 -25.946   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      36.368 -24.689   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.090 -30.361   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      38.403 -23.912   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.145 -26.724   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      40.427 -25.044   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      63.059 -23.478   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      61.654 -22.849   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      64.307 -22.575   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      60.406 -23.753   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      65.713 -23.204   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      59.000 -23.124   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      66.960 -22.301   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      57.753 -24.027   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      43.081 -24.769   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      68.366 -22.930   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      56.347 -23.398   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      44.486 -25.398   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      69.613 -22.027   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      55.100 -24.301   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      45.734 -24.495   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      53.694 -23.672   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      48.387 -24.221   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      49.793 -24.850   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      52.446 -24.575   0.000  0.00  0.00           C+0
CONECT    1   62   63                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   15                                             
CONECT    4   11   13   17   18                                             
CONECT    5   31   32                                                       
CONECT    6    2   29                                                       
CONECT    7   30                                                            
CONECT    8    3   33                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    4   40                                                       
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16   39                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   44                                                            
CONECT   20   59                                                            
CONECT   21   63                                                            
CONECT   22   32   34   35                                                  
CONECT   23   35   36                                                       
CONECT   24   34   41                                                       
CONECT   25   38   41                                                       
CONECT   26   38                                                            
CONECT   27   44   53                                                       
CONECT   28   59   61                                                       
CONECT   29    6   30   31                                                  
CONECT   30    7   29   32                                                  
CONECT   31    5   29   33                                                  
CONECT   32    5   22   30                                                  
CONECT   33    8   31                                                       
CONECT   34   22   24   36                                                  
CONECT   35   22   23                                                       
CONECT   36   23   34   38                                                  
CONECT   37   39   40   42   43                                             
CONECT   38   25   26   36                                                  
CONECT   39   16   37   44                                                  
CONECT   40   13   37                                                       
CONECT   41   24   25                                                       
CONECT   42   37                                                            
CONECT   43   37                                                            
CONECT   44   19   27   39                                                  
CONECT   45   46   47                                                       
CONECT   46   45   48                                                       
CONECT   47   45   49                                                       
CONECT   48   46   50                                                       
CONECT   49   47   51                                                       
CONECT   50   48   52                                                       
CONECT   51   49   54                                                       
CONECT   52   50   55                                                       
CONECT   53   27   56                                                       
CONECT   54   51   57                                                       
CONECT   55   52   58                                                       
CONECT   56   53   59                                                       
CONECT   57   54                                                            
CONECT   58   55   60                                                       
CONECT   59   20   28   56                                                  
CONECT   60   58   63                                                       
CONECT   61   28   62                                                       
CONECT   62    1   61                                                       
CONECT   63    1   21   60                                                  
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END
Download

3D PDB for HMDB0003946 ((2E)-Tetradecenoyl-CoA)

COMPND    HMDB0003946
HETATM    1  C1  UNL     1      15.370   4.690  -1.402  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.957   4.501  -0.875  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.688   2.999  -0.833  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.300   2.769  -0.310  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.014   1.274  -0.269  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.973   0.534   0.599  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.646  -0.934   0.612  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.272  -1.232   1.160  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.022  -2.740   1.156  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.063  -3.314  -0.212  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.055  -2.826  -1.183  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.651  -3.160  -0.923  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.176  -3.902   0.047  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.766  -4.139   0.175  1.00  0.00           C  
HETATM   15  O1  UNL     1       6.317  -4.865   1.118  1.00  0.00           O  
HETATM   16  S1  UNL     1       5.607  -3.436  -0.966  1.00  0.00           S  
HETATM   17  C15 UNL     1       3.963  -4.067  -0.565  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.887  -3.530  -1.458  1.00  0.00           C  
HETATM   19  N1  UNL     1       2.719  -2.103  -1.423  1.00  0.00           N  
HETATM   20  C17 UNL     1       2.388  -1.422  -0.224  1.00  0.00           C  
HETATM   21  O2  UNL     1       2.240  -2.070   0.860  1.00  0.00           O  
HETATM   22  C18 UNL     1       2.206   0.055  -0.201  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.991   0.499   1.230  1.00  0.00           C  
HETATM   24  N2  UNL     1       0.840  -0.175   1.766  1.00  0.00           N  
HETATM   25  C20 UNL     1      -0.464  -0.045   1.221  1.00  0.00           C  
HETATM   26  O3  UNL     1      -0.667   0.679   0.234  1.00  0.00           O  
HETATM   27  C21 UNL     1      -1.560  -0.789   1.851  1.00  0.00           C  
HETATM   28  O4  UNL     1      -1.058  -1.588   2.904  1.00  0.00           O  
HETATM   29  C22 UNL     1      -2.644   0.078   2.391  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.124   1.054   3.437  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.610  -0.848   3.144  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.365   0.827   1.337  1.00  0.00           C  
HETATM   33  O5  UNL     1      -3.975  -0.018   0.398  1.00  0.00           O  
HETATM   34  P1  UNL     1      -4.774   0.909  -0.753  1.00  0.00           P  
HETATM   35  O6  UNL     1      -5.226   2.227  -0.132  1.00  0.00           O  
HETATM   36  O7  UNL     1      -3.786   1.264  -2.077  1.00  0.00           O  
HETATM   37  O8  UNL     1      -6.136   0.046  -1.272  1.00  0.00           O  
HETATM   38  P2  UNL     1      -6.892  -0.727   0.024  1.00  0.00           P  
HETATM   39  O9  UNL     1      -6.257  -0.281   1.327  1.00  0.00           O  
HETATM   40  O10 UNL     1      -6.670  -2.395  -0.156  1.00  0.00           O  
HETATM   41  O11 UNL     1      -8.531  -0.405  -0.014  1.00  0.00           O  
HETATM   42  C26 UNL     1      -9.288  -1.265   0.786  1.00  0.00           C  
HETATM   43  C27 UNL     1     -10.766  -0.881   0.703  1.00  0.00           C  
HETATM   44  O12 UNL     1     -10.919   0.418   1.146  1.00  0.00           O  
HETATM   45  C28 UNL     1     -12.100   0.847   0.569  1.00  0.00           C  
HETATM   46  N3  UNL     1     -12.157   2.308   0.569  1.00  0.00           N  
HETATM   47  C29 UNL     1     -11.392   3.156   1.270  1.00  0.00           C  
HETATM   48  N4  UNL     1     -11.764   4.433   0.977  1.00  0.00           N  
HETATM   49  C30 UNL     1     -12.763   4.395   0.094  1.00  0.00           C  
HETATM   50  C31 UNL     1     -13.480   5.399  -0.512  1.00  0.00           C  
HETATM   51  N5  UNL     1     -13.253   6.777  -0.275  1.00  0.00           N  
HETATM   52  N6  UNL     1     -14.445   5.050  -1.376  1.00  0.00           N  
HETATM   53  C32 UNL     1     -14.701   3.740  -1.639  1.00  0.00           C  
HETATM   54  N7  UNL     1     -13.990   2.777  -1.038  1.00  0.00           N  
HETATM   55  C33 UNL     1     -13.009   3.039  -0.163  1.00  0.00           C  
HETATM   56  C34 UNL     1     -11.937   0.427  -0.879  1.00  0.00           C  
HETATM   57  O13 UNL     1     -13.129   0.301  -1.549  1.00  0.00           O  
HETATM   58  C35 UNL     1     -11.205  -0.875  -0.711  1.00  0.00           C  
HETATM   59  O14 UNL     1     -11.956  -1.970  -1.083  1.00  0.00           O  
HETATM   60  P3  UNL     1     -11.290  -2.909  -2.296  1.00  0.00           P  
HETATM   61  O15 UNL     1     -12.033  -4.214  -2.480  1.00  0.00           O  
HETATM   62  O16 UNL     1      -9.637  -3.179  -2.047  1.00  0.00           O  
HETATM   63  O17 UNL     1     -11.426  -2.053  -3.759  1.00  0.00           O  
HETATM   64  H1  UNL     1      15.376   4.717  -2.510  1.00  0.00           H  
HETATM   65  H2  UNL     1      16.005   3.824  -1.087  1.00  0.00           H  
HETATM   66  H3  UNL     1      15.778   5.643  -0.951  1.00  0.00           H  
HETATM   67  H4  UNL     1      13.250   4.955  -1.586  1.00  0.00           H  
HETATM   68  H5  UNL     1      13.796   4.915   0.122  1.00  0.00           H  
HETATM   69  H6  UNL     1      13.821   2.549  -1.830  1.00  0.00           H  
HETATM   70  H7  UNL     1      14.436   2.578  -0.117  1.00  0.00           H  
HETATM   71  H8  UNL     1      12.145   3.172   0.694  1.00  0.00           H  
HETATM   72  H9  UNL     1      11.522   3.204  -0.975  1.00  0.00           H  
HETATM   73  H10 UNL     1      10.969   1.158   0.023  1.00  0.00           H  
HETATM   74  H11 UNL     1      12.120   0.865  -1.306  1.00  0.00           H  
HETATM   75  H12 UNL     1      12.840   0.899   1.656  1.00  0.00           H  
HETATM   76  H13 UNL     1      14.029   0.655   0.280  1.00  0.00           H  
HETATM   77  H14 UNL     1      12.768  -1.283  -0.449  1.00  0.00           H  
HETATM   78  H15 UNL     1      13.398  -1.521   1.188  1.00  0.00           H  
HETATM   79  H16 UNL     1      10.470  -0.702   0.637  1.00  0.00           H  
HETATM   80  H17 UNL     1      11.257  -0.927   2.221  1.00  0.00           H  
HETATM   81  H18 UNL     1      10.164  -2.910   1.778  1.00  0.00           H  
HETATM   82  H19 UNL     1      11.909  -3.159   1.711  1.00  0.00           H  
HETATM   83  H20 UNL     1      12.074  -3.161  -0.657  1.00  0.00           H  
HETATM   84  H21 UNL     1      10.936  -4.434  -0.100  1.00  0.00           H  
HETATM   85  H22 UNL     1      10.313  -3.309  -2.176  1.00  0.00           H  
HETATM   86  H23 UNL     1      10.162  -1.735  -1.400  1.00  0.00           H  
HETATM   87  H24 UNL     1       7.934  -2.719  -1.649  1.00  0.00           H  
HETATM   88  H25 UNL     1       8.842  -4.366   0.748  1.00  0.00           H  
HETATM   89  H26 UNL     1       3.685  -3.829   0.501  1.00  0.00           H  
HETATM   90  H27 UNL     1       4.034  -5.193  -0.666  1.00  0.00           H  
HETATM   91  H28 UNL     1       3.125  -3.890  -2.496  1.00  0.00           H  
HETATM   92  H29 UNL     1       1.897  -4.017  -1.234  1.00  0.00           H  
HETATM   93  H30 UNL     1       2.846  -1.566  -2.304  1.00  0.00           H  
HETATM   94  H31 UNL     1       1.375   0.387  -0.843  1.00  0.00           H  
HETATM   95  H32 UNL     1       3.148   0.538  -0.556  1.00  0.00           H  
HETATM   96  H33 UNL     1       1.844   1.612   1.266  1.00  0.00           H  
HETATM   97  H34 UNL     1       2.871   0.276   1.845  1.00  0.00           H  
HETATM   98  H35 UNL     1       1.009  -0.799   2.616  1.00  0.00           H  
HETATM   99  H36 UNL     1      -2.040  -1.518   1.160  1.00  0.00           H  
HETATM  100  H37 UNL     1      -0.684  -2.433   2.584  1.00  0.00           H  
HETATM  101  H38 UNL     1      -1.729   1.976   2.925  1.00  0.00           H  
HETATM  102  H39 UNL     1      -3.006   1.388   4.019  1.00  0.00           H  
HETATM  103  H40 UNL     1      -1.371   0.580   4.093  1.00  0.00           H  
HETATM  104  H41 UNL     1      -4.256  -0.204   3.757  1.00  0.00           H  
HETATM  105  H42 UNL     1      -4.126  -1.551   2.476  1.00  0.00           H  
HETATM  106  H43 UNL     1      -3.014  -1.492   3.845  1.00  0.00           H  
HETATM  107  H44 UNL     1      -4.173   1.442   1.838  1.00  0.00           H  
HETATM  108  H45 UNL     1      -2.698   1.538   0.826  1.00  0.00           H  
HETATM  109  H46 UNL     1      -4.105   0.819  -2.922  1.00  0.00           H  
HETATM  110  H47 UNL     1      -7.193  -2.697  -0.930  1.00  0.00           H  
HETATM  111  H48 UNL     1      -9.080  -2.287   0.484  1.00  0.00           H  
HETATM  112  H49 UNL     1      -8.928  -1.136   1.823  1.00  0.00           H  
HETATM  113  H50 UNL     1     -11.373  -1.524   1.370  1.00  0.00           H  
HETATM  114  H51 UNL     1     -12.934   0.379   1.088  1.00  0.00           H  
HETATM  115  H52 UNL     1     -10.612   2.820   1.954  1.00  0.00           H  
HETATM  116  H53 UNL     1     -12.287   7.169  -0.301  1.00  0.00           H  
HETATM  117  H54 UNL     1     -14.010   7.462  -0.066  1.00  0.00           H  
HETATM  118  H55 UNL     1     -15.479   3.476  -2.335  1.00  0.00           H  
HETATM  119  H56 UNL     1     -11.302   1.170  -1.383  1.00  0.00           H  
HETATM  120  H57 UNL     1     -12.990   0.563  -2.494  1.00  0.00           H  
HETATM  121  H58 UNL     1     -10.294  -0.887  -1.377  1.00  0.00           H  
HETATM  122  H59 UNL     1      -9.446  -3.985  -1.500  1.00  0.00           H  
HETATM  123  H60 UNL     1     -11.749  -2.614  -4.488  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6   73   74
CONECT    6    7   75   76
CONECT    7    8   77   78
CONECT    8    9   79   80
CONECT    9   10   81   82
CONECT   10   11   83   84
CONECT   11   12   85   86
CONECT   12   13   13   87
CONECT   13   14   88
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   89   90
CONECT   18   19   91   92
CONECT   19   20   93
CONECT   20   21   21   22
CONECT   22   23   94   95
CONECT   23   24   96   97
CONECT   24   25   98
CONECT   25   26   26   27
CONECT   27   28   29   99
CONECT   28  100
CONECT   29   30   31   32
CONECT   30  101  102  103
CONECT   31  104  105  106
CONECT   32   33  107  108
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36  109
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40  110
CONECT   41   42
CONECT   42   43  111  112
CONECT   43   44   58  113
CONECT   44   45
CONECT   45   46   56  114
CONECT   46   47   55
CONECT   47   48   48  115
CONECT   48   49
CONECT   49   50   50   55
CONECT   50   51   52
CONECT   51  116  117
CONECT   52   53   53
CONECT   53   54  118
CONECT   54   55   55
CONECT   56   57   58  119
CONECT   57  120
CONECT   58   59  121
CONECT   59   60
CONECT   60   61   61   62   63
CONECT   62  122
CONECT   63  123
END
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SMILES for HMDB0003946 ((2E)-Tetradecenoyl-CoA)

CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0003946 ((2E)-Tetradecenoyl-CoA)

InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b15-14+/t24-,28-,29-,30?,34-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2E)-Tetradecenoyl-coenzyme AHMDB
trans-Tetra-dec-2-enoyl-CoAHMDB
trans-Tetra-dec-2-enoyl-coa.HMDB
trans-Tetra-dec-2-enoyl-coenzyme AHMDB
trans-Tetra-dec-2-enoyl-coenzyme A.HMDB
trans-Tetradec-2-enoyl-CoAHMDB
trans-Tetradec-2-enoyl-coenzyme AHMDB
Chemical FormulaC35H60N7O17P3S
Average Molecular Weight975.874
Monoisotopic Molecular Weight975.297923755
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-tetradec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-tetradec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
CAS Registry Number38795-33-4
SMILES
CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b15-14+/t24-,28-,29-,30?,34-/m1/s1
InChI KeyMBCVYCOKMMMWLX-IKUURZALSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 3-enoyl chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent3-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
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP1.419Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.93 g/LALOGPS
logP1.9ALOGPS
logP-1.2ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity228.54 m³·mol⁻¹ChemAxon
Polarizability95.68 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+239.67430932474
DeepCCS[M-H]-238.02130932474
DeepCCS[M-2H]-272.68430932474
DeepCCS[M+Na]+246.24930932474
AllCCS[M+H]+285.632859911
AllCCS[M+H-H2O]+286.232859911
AllCCS[M+NH4]+285.032859911
AllCCS[M+Na]+284.932859911
AllCCS[M-H]-290.132859911
AllCCS[M+Na-2H]-295.932859911
AllCCS[M+HCOO]-302.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)Not Available2022-08-06Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 10V, Positive-QTOFsplash10-000i-1911100102-9fe90f976d8ccb627bc22015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 20V, Positive-QTOFsplash10-000i-0941300000-96ecc5cd249311a23a652015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 40V, Positive-QTOFsplash10-000i-1900101000-5299aaf3e0d09640e9f12015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 10V, Negative-QTOFsplash10-0a59-4981342506-3353d98d42fc251c45122015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 20V, Negative-QTOFsplash10-0560-3920100001-d2d0ca14d239eddc66772015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 40V, Negative-QTOFsplash10-0a7i-6900000000-cc4fffe4739c9c795e522015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 10V, Negative-QTOFsplash10-00di-0000000009-09290746412345688ee52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 20V, Negative-QTOFsplash10-00di-4120302409-f3effa23df75c4d4d74d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 40V, Negative-QTOFsplash10-0699-2101200209-3000a18d59656f3e456a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 10V, Positive-QTOFsplash10-004i-0000000009-6310c230b1660c4d65372021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 20V, Positive-QTOFsplash10-000i-0800000349-2bd23620f77da551acfe2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 40V, Positive-QTOFsplash10-014i-0001900000-91cbf79c5ac5535a2f702021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView 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 IDFDB023265
KNApSAcK IDNot Available
Chemspider ID4444333
KEGG Compound IDC05273
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5280767
PDB IDNot Available
ChEBI ID27721
Food Biomarker OntologyNot Available
VMH IDTETDECE1COA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Only showing the first 10 proteins. There are 114 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
Tetradecanoyl-CoA + FAD → (2E)-Tetradecenoyl-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
Tetradecanoyl-CoA + FAD → (2E)-Tetradecenoyl-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
Tetradecanoyl-CoA + FAD → (2E)-Tetradecenoyl-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 114 proteins in total.

Show all enzymes and transporters