MiMeDB: Showing metabocard for (2E)-Tetradecenoyl-CoA (MMDBc0029747)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:39:57 UTC

Update Date

2022-08-31 17:16:37 UTC

Metabolite ID

MMDBc0029747

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];It is an intermediate in fatty acid elongation, being the substrate of the enzyme trans-2-enoyl-CoA reductase (NADPH) [EC 1.3.1.38]. (KEGG)

Structure

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


  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
 27 53  1  0  0  0  0
 28 59  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 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
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 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

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
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   -0.6844   -2.4331    2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   -4.1049    0.8188   -2.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
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 62122  1  0
 63123  1  0
M  END


  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
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   33.7818  -12.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  2  9  1  0  0  0  0
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  3  8  1  0  0  0  0
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  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
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 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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 32 22  1  1  0  0  0
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 23 36  1  0  0  0  0
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 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 59  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  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
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 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
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 53 56  1  0  0  0  0
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 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>
MMDBc0029747

> <DATABASE_NAME>
MIME

> <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

$$$$

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
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M  END

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
HETATM   19  O   UNK     0      40.269 -23.512   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      45.576 -22.963   0.000  0.00  0.00           O+0
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

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

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
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M  END

Synonyms

Value	Source
(2E)-Tetradecenoyl-coenzyme A	HMDB
trans-Tetra-dec-2-enoyl-CoA	HMDB
trans-Tetra-dec-2-enoyl-coa.	HMDB
trans-Tetra-dec-2-enoyl-coenzyme A	HMDB
trans-Tetra-dec-2-enoyl-coenzyme A.	HMDB
trans-Tetradec-2-enoyl-CoA	HMDB
trans-Tetradec-2-enoyl-coenzyme A	HMDB

Molecular Formula

C₃₅H₆₀N₇O₁₇P₃S

Average Mass

975.874

Monoisotopic Mass

975.297923755

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 Number

38795-33-4

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 Key

MBCVYCOKMMMWLX-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.93 g/L	ALOGPS
logP	1.9	ALOGPS
logP	-1.2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	228.54 m³·mol⁻¹	ChemAxon
Polarizability	95.68 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1911100102-9fe90f976d8ccb627bc2	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0941300000-96ecc5cd249311a23a65	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900101000-5299aaf3e0d09640e9f1	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a59-4981342506-3353d98d42fc251c4512	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0560-3920100001-d2d0ca14d239eddc6677	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7i-6900000000-cc4fffe4739c9c795e52	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000000009-09290746412345688ee5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-4120302409-f3effa23df75c4d4d74d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0699-2101200209-3000a18d59656f3e456a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000009-6310c230b1660c4d6537	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0800000349-2bd23620f77da551acfe	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0001900000-91cbf79c5ac5535a2f70	2021-09-23	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191707	3-ketoacyl-CoA thiolase, mitochondrial	Enzyme	P42765	Homo sapiens
MMDBp0191719	3-ketoacyl-CoA thiolase, peroxisomal	Enzyme	P09110	Homo sapiens
MMDBp0191722	Trifunctional enzyme subunit beta, mitochondrial	Enzyme	P55084	Homo sapiens
MMDBp0191725	Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial	Unknown	Q02252	Homo sapiens
MMDBp0191775	Long-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P28330	Homo sapiens
MMDBp0191776	Short-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P16219	Homo sapiens
MMDBp0191777	Medium-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P11310	Homo sapiens
MMDBp0191817	Peroxisomal acyl-coenzyme A oxidase 1	Unknown	Q15067	Homo sapiens
MMDBp0191835	Peroxisomal acyl-coenzyme A oxidase 2	Unknown	Q99424	Homo sapiens
MMDBp0191837	Isovaleryl-CoA dehydrogenase, mitochondrial	Unknown	P26440	Homo sapiens
MMDBp0191863	Peroxisomal acyl-coenzyme A oxidase 3	Unknown	O15254	Homo sapiens
MMDBp0191873	Glutaryl-CoA dehydrogenase, mitochondrial	Unknown	Q92947	Homo sapiens
MMDBp0191896	Hepatic triacylglycerol lipase	Enzyme	P11150	Homo sapiens
MMDBp0191913	Diacylglycerol O-acyltransferase 1	Enzyme	O75907	Homo sapiens
MMDBp0191969	2-oxoisovalerate dehydrogenase subunit beta, mitochondrial	Enzyme	P21953	Homo sapiens
MMDBp0191970	2-oxoisovalerate dehydrogenase subunit alpha, mitochondrial	Unknown	P12694	Homo sapiens
MMDBp0191983	Acyl-CoA desaturase	Unknown	O00767	Homo sapiens
MMDBp0192047	Peroxisomal bifunctional enzyme	Unknown	Q08426	Homo sapiens
MMDBp0192055	Enoyl-CoA hydratase, mitochondrial	Enzyme	P30084	Homo sapiens
MMDBp0192056	Trifunctional enzyme subunit alpha, mitochondrial	Unknown	P40939	Homo sapiens
MMDBp0192156	Sterol O-acyltransferase 2	Enzyme	O75908	Homo sapiens
MMDBp0192159	Sterol O-acyltransferase 1	Enzyme	P35610	Homo sapiens
MMDBp0192196	Bile acid-CoA:amino acid N-acyltransferase	Enzyme	Q14032	Homo sapiens
MMDBp0192214	Long-chain-fatty-acid--CoA ligase 4	Unknown	O60488	Homo sapiens
MMDBp0192221	Long-chain-fatty-acid--CoA ligase 1	Unknown	P33121	Homo sapiens
MMDBp0192264	Long-chain-fatty-acid--CoA ligase 6	Unknown	Q9UKU0	Homo sapiens
MMDBp0192285	Long-chain-fatty-acid--CoA ligase 5	Unknown	Q9ULC5	Homo sapiens
MMDBp0192288	Long-chain-fatty-acid--CoA ligase 3	Unknown	O95573	Homo sapiens
MMDBp0192458	Glycerol-3-phosphate acyltransferase 1, mitochondrial	Enzyme	Q9HCL2	Homo sapiens
MMDBp0192622	Trans-2-enoyl-CoA reductase, mitochondrial	Unknown	Q9BV79	Homo sapiens
MMDBp0192623	Peroxisomal trans-2-enoyl-CoA reductase	Enzyme	Q9BY49	Homo sapiens
MMDBp0192655	Cytosolic acyl coenzyme A thioester hydrolase	Enzyme	O00154	Homo sapiens
MMDBp0192656	Acyl-coenzyme A thioesterase 2, mitochondrial	Enzyme	P49753	Homo sapiens
MMDBp0192657	Acyl-coenzyme A thioesterase 4	Enzyme	Q8N9L9	Homo sapiens
MMDBp0192658	Acyl-coenzyme A thioesterase 8	Enzyme	O14734	Homo sapiens
MMDBp0193098	Dihydroxyacetone phosphate acyltransferase	Enzyme	O15228	Homo sapiens
MMDBp0193131	1-acyl-sn-glycerol-3-phosphate acyltransferase gamma	Enzyme	Q9NRZ7	Homo sapiens
MMDBp0193133	1-acyl-sn-glycerol-3-phosphate acyltransferase beta	Enzyme	O15120	Homo sapiens
MMDBp0193135	1-acyl-sn-glycerol-3-phosphate acyltransferase alpha	Enzyme	Q99943	Homo sapiens
MMDBp0193161	Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P45954	Homo sapiens
MMDBp0193343	Very long-chain acyl-CoA synthetase	Enzyme	O14975	Homo sapiens
MMDBp0193442	Peroxisome proliferator-activated receptor gamma	Enzyme	P37231	Homo sapiens
MMDBp0193452	Peroxisome proliferator-activated receptor alpha	Enzyme	Q07869	Homo sapiens
MMDBp0193506	Peroxisome proliferator-activated receptor delta	Enzyme	Q03181	Homo sapiens
MMDBp0193514	Acyl-CoA-binding protein	Enzyme	P07108	Homo sapiens
MMDBp0193645	Fatty acid-binding protein, heart	Enzyme	P05413	Homo sapiens
MMDBp0193760	1-acyl-sn-glycerol-3-phosphate acyltransferase epsilon	Enzyme	Q9NUQ2	Homo sapiens
MMDBp0193786	Bile acyl-CoA synthetase	Enzyme	Q9Y2P5	Homo sapiens
MMDBp0193802	Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial	Enzyme	P11182	Homo sapiens
MMDBp0193807	2-acylglycerol O-acyltransferase 2	Enzyme	Q3SYC2	Homo sapiens
MMDBp0193832	Long-chain fatty acid transport protein 3	Enzyme	Q5K4L6	Homo sapiens
MMDBp0193856	Long-chain fatty acid transport protein 1	Transporter	Q6PCB7	Homo sapiens
MMDBp0193877	Acyl-CoA dehydrogenase family member 10	Enzyme	Q6JQN1	Homo sapiens
MMDBp0193881	Acyl-CoA dehydrogenase family member 11	Enzyme	Q709F0	Homo sapiens
MMDBp0193899	Glycerol-3-phosphate acyltransferase 4	Enzyme	Q86UL3	Homo sapiens
MMDBp0193962	Acyl-coenzyme A synthetase ACSM1, mitochondrial	Unknown	Q08AH1	Homo sapiens
MMDBp0193979	Diacylglycerol O-acyltransferase 2	Enzyme	Q96PD7	Homo sapiens
MMDBp0193980	1-acyl-sn-glycerol-3-phosphate acyltransferase delta	Enzyme	Q9NRZ5	Homo sapiens
MMDBp0193981	2-acylglycerol O-acyltransferase 1	Enzyme	Q96PD6	Homo sapiens
MMDBp0193998	Isobutyryl-CoA dehydrogenase, mitochondrial	Unknown	Q9UKU7	Homo sapiens
MMDBp0193999	Acyl-CoA dehydrogenase family member 9, mitochondrial	Unknown	Q9H845	Homo sapiens
MMDBp0194042	Long-chain fatty acid transport protein 4	Enzyme	Q6P1M0	Homo sapiens
MMDBp0194068	Fatty acyl-CoA reductase 1	Enzyme	Q8WVX9	Homo sapiens
MMDBp0194069	Fatty acyl-CoA reductase 2	Enzyme	Q96K12	Homo sapiens
MMDBp0194074	Acyl-CoA wax alcohol acyltransferase 1	Enzyme	Q58HT5	Homo sapiens
MMDBp0194075	Acyl-CoA wax alcohol acyltransferase 2	Enzyme	Q6E213	Homo sapiens
MMDBp0194076	Diacylglycerol O-acyltransferase 2-like protein 6	Enzyme	Q6ZPD8	Homo sapiens
MMDBp0194077	Putative diacylglycerol O-acyltransferase 2-like protein 7	Enzyme	Q6IED9	Homo sapiens
MMDBp0194080	2-acylglycerol O-acyltransferase 3	Enzyme	Q86VF5	Homo sapiens
MMDBp0194083	Lysophospholipid acyltransferase 5	Enzyme	Q6P1A2	Homo sapiens
MMDBp0194085	Lysophosphatidylcholine acyltransferase 1	Unknown	Q8NF37	Homo sapiens
MMDBp0194104	Lysocardiolipin acyltransferase 1	Enzyme	Q6UWP7	Homo sapiens
MMDBp0191672	Lysophospholipid acyltransferase LPCAT4	Enzyme	Q643R3	Escherichia coli (strain K12)
MMDBp0194108	Glycerol-3-phosphate acyltransferase 3	Enzyme	Q53EU6	Homo sapiens
MMDBp0194143	Glycine N-acyltransferase	Enzyme	Q6IB77	Homo sapiens
MMDBp0194144	Glycine N-acyltransferase-like protein 1	Enzyme	Q969I3	Homo sapiens
MMDBp0194145	Glycine N-acyltransferase-like protein 2	Enzyme	Q8WU03	Homo sapiens
MMDBp0194159	Enoyl-CoA delta isomerase 2, mitochondrial	Enzyme	O75521	Homo sapiens
MMDBp0194177	Acyl-CoA synthetase family member 4	Enzyme	Q4L235	Homo sapiens
MMDBp0195030	Very long-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P49748	Homo sapiens
MMDBp0195031	Acyl-coenzyme A oxidase-like protein	Unknown	Q9NUZ1	Homo sapiens
MMDBp0195070	Acyl-coenzyme A synthetase ACSM6, mitochondrial	Unknown	Q6P461	Homo sapiens
MMDBp0195466	Acyl-coenzyme A synthetase ACSM2A, mitochondrial	Unknown	Q08AH3	Homo sapiens
MMDBp0195467	Acyl-coenzyme A synthetase ACSM2B, mitochondrial	Unknown	Q68CK6	Homo sapiens
MMDBp0195468	Acyl-coenzyme A synthetase ACSM3, mitochondrial	Unknown	Q53FZ2	Homo sapiens
MMDBp0195469	Acyl-coenzyme A synthetase ACSM5, mitochondrial	Unknown	Q6NUN0	Homo sapiens
MMDBp0195550	Peroxisomal coenzyme A diphosphatase NUDT7	Unknown	P0C024	Homo sapiens
MMDBp0195868	Acyl-coenzyme A synthetase ACSM4, mitochondrial	Unknown	P0C7M7	Homo sapiens
MMDBp0196217	Glycerol-3-phosphate acyltransferase 2, mitochondrial	Enzyme	Q6NUI2	Homo sapiens
MMDBp0196510	Peroxisomal D3,D2-enoyl-CoA isomerase isoform 1 variant	Unknown	Q53GC8	Homo sapiens
MMDBp0196511	Peroxisomal D3,D2-enoyl-CoA isomerase isoform 1 variant	Enzyme	Q53HG3	Homo sapiens
MMDBp0196512	Nef-associated protein 1	Enzyme	Q9BU70	Homo sapiens
MMDBp0196513	Peroxisomal D3,D2-enoyl-CoA isomerase isoform 1 variant	Enzyme	Q59E94	Homo sapiens
MMDBp0196514	Acyl-coenzyme A thioesterase 9, mitochondrial	Enzyme	Q9Y305	Homo sapiens
MMDBp0196515	Acyl-CoA synthetase family member 3, mitochondrial	Enzyme	Q4G176	Homo sapiens
MMDBp0196516	Acyl-coenzyme A thioesterase 1	Enzyme	Q86TX2	Homo sapiens
MMDBp0196517	Cytosolic acyl coenzyme A thioester hydrolase-like	Enzyme	Q6ZUV0	Homo sapiens
MMDBp0196518	Acyl-CoA synthetase family member 2, mitochondrial	Enzyme	Q96CM8	Homo sapiens
MMDBp0196519	Acyl-coenzyme A thioesterase 11	Enzyme	Q8WXI4	Homo sapiens
MMDBp0196520	Long-chain-fatty-acid--CoA ligase ACSBG2	Enzyme	Q5FVE4	Homo sapiens
MMDBp0196521	Long-chain-fatty-acid--CoA ligase ACSBG1	Enzyme	Q96GR2	Homo sapiens
MMDBp0196532	Golgi resident protein GCP60	Unknown	Q9H3P7	Homo sapiens
MMDBp0196533	Acyl-CoA-binding domain-containing protein 4	Unknown	Q8NC06	Homo sapiens
MMDBp0196534	Acyl-CoA-binding domain-containing protein 5	Unknown	Q5T8D3	Homo sapiens
MMDBp0196535	ACAD11 protein	Unknown	Q08AE9	Homo sapiens
MMDBp0196536	Putative uncharacterized protein HADHA	Unknown	Q53T69	Homo sapiens
MMDBp0196537	KIAA1996 protein	Unknown	Q8NCM9	Homo sapiens
MMDBp0196538	Benzodiazepine receptor ligand	Unknown	Q71U42	Homo sapiens
MMDBp0196539	Putative uncharacterized protein HADHA	Unknown	Q53TA2	Homo sapiens
MMDBp0196540	Acyl-CoA-binding domain-containing protein 6	Unknown	Q9BR61	Homo sapiens
MMDBp0196541	PECI protein	Unknown	Q6IBN4	Homo sapiens
MMDBp0196542	Acyl-Coenzyme A binding domain containing 5	Unknown	Q5T8E0	Homo sapiens
MMDBp0196543	Acyl-CoA-binding domain-containing protein 7	Unknown	Q8N6N7	Homo sapiens
MMDBp0196544	Fatty acid-binding protein, intestinal	Unknown	P12104	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0002649	Tetradecanoyl-CoA	(2E)-Tetradecenoyl-CoA	mitochondrial trans-2-enoyl-CoA reductase	VMH	12654921
MMDBr0002677	(2E)-Tetradecenoyl-CoA	(S)-3-Hydroxytetradecanoyl-CoA	enoyl CoA hydratase, short chain, 1, mitochondrial	VMH	8012501 8188243
MMDBr0002678	(2E)-Tetradecenoyl-CoA	(S)-3-Hydroxytetradecanoyl-CoA	enoyl CoA hydratase, short chain, 1, mitochondrial	VMH	8012501 8188243
MMDBr0002957	Tetradecanoyl-CoA	Hydrogen peroxide	acyl-CoA oxidase 1, palmitoyl	VMH	17603022 6240978 7876265
MMDBr0002962	Ubiquinone-1	(2E)-Tetradecenoyl-CoA	acyl-CoA oxidase 1, palmitoyl	VMH	17603022 1774065 3597357 6240978 7876265
MMDBr0005082	L-Carnitine	Tetradecenoylcarnitine	carnitine palmitoyltransferase 1A (liver)	VMH	19327992 18670371 15466478 11433098
MMDBr0010053	Tetradecanoyl-CoA	(2E)-Tetradecenoyl-CoA	acyl-CoA dehydrogenase family, member 9	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0003946

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023265

KNApSAcK ID

Not Available

Chemspider ID

4444333

KEGG Compound ID

C05273

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280767

PDB ID

Not Available

ChEBI ID

27721

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Miinalainen IJ, Chen ZJ, Torkko JM, Pirila PL, Sormunen RT, Bergmann U, Qin YM, Hiltunen JK: Characterization of 2-enoyl thioester reductase from mammals. An ortholog of YBR026p/MRF1'p of the yeast mitochondrial fatty acid synthesis type II. J Biol Chem. 2003 May 30;278(22):20154-61. doi: 10.1074/jbc.M302851200. Epub 2003 Mar 24. [PubMed:12654921 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for (2E)-Tetradecenoyl-CoA (MMDBc0029747)

MOL for #<Metabolite:0x00007fed15225ad8>

3D MOL for #<Metabolite:0x00007fed15225ad8>

3D SDF for #<Metabolite:0x00007fed15225ad8>

3D-SDF for #<Metabolite:0x00007fed15225ad8>

PDB for #<Metabolite:0x00007fed15225ad8>

3D PDB for #<Metabolite:0x00007fed15225ad8>

SMILES for #<Metabolite:0x00007fed15225ad8>

INCHI for #<Metabolite:0x00007fed15225ad8>

Structure for #<Metabolite:0x00007fed15225ad8>

3D Structure for #<Metabolite:0x00007fed15225ad8>