Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (113)transporters (1) Show 114 proteins XML

enzymes (113)transporters (1) Show 114 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 07:53:12 UTC

Update Date

2022-03-07 02:49:20 UTC

HMDB ID

HMDB0003946

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

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
   -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
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 45 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 60 63  1  0
 58 43  1  0
 55 46  1  0
 55 49  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  2 68  1  0
  3 69  1  0
  3 70  1  0
  4 71  1  0
  4 72  1  0
  5 73  1  0
  5 74  1  0
  6 75  1  0
  6 76  1  0
  7 77  1  0
  7 78  1  0
  8 79  1  0
  8 80  1  0
  9 81  1  0
  9 82  1  0
 10 83  1  0
 10 84  1  0
 11 85  1  0
 11 86  1  0
 12 87  1  0
 13 88  1  0
 17 89  1  0
 17 90  1  0
 18 91  1  0
 18 92  1  0
 19 93  1  0
 22 94  1  0
 22 95  1  0
 23 96  1  0
 23 97  1  0
 24 98  1  0
 27 99  1  0
 28100  1  0
 30101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 31106  1  0
 32107  1  0
 32108  1  0
 36109  1  0
 40110  1  0
 42111  1  0
 42112  1  0
 43113  1  1
 45114  1  1
 47115  1  0
 51116  1  0
 51117  1  0
 53118  1  0
 56119  1  6
 57120  1  0
 58121  1  6
 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
   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
> <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

$$$$

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
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 45 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 60 63  1  0
 58 43  1  0
 55 46  1  0
 55 49  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  2 68  1  0
  3 69  1  0
  3 70  1  0
  4 71  1  0
  4 72  1  0
  5 73  1  0
  5 74  1  0
  6 75  1  0
  6 76  1  0
  7 77  1  0
  7 78  1  0
  8 79  1  0
  8 80  1  0
  9 81  1  0
  9 82  1  0
 10 83  1  0
 10 84  1  0
 11 85  1  0
 11 86  1  0
 12 87  1  0
 13 88  1  0
 17 89  1  0
 17 90  1  0
 18 91  1  0
 18 92  1  0
 19 93  1  0
 22 94  1  0
 22 95  1  0
 23 96  1  0
 23 97  1  0
 24 98  1  0
 27 99  1  0
 28100  1  0
 30101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 31106  1  0
 32107  1  0
 32108  1  0
 36109  1  0
 40110  1  0
 42111  1  0
 42112  1  0
 43113  1  1
 45114  1  1
 47115  1  0
 51116  1  0
 51117  1  0
 53118  1  0
 56119  1  6
 57120  1  0
 58121  1  6
 62122  1  0
 63123  1  0
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
  -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
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 45 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 60 63  1  0
 58 43  1  0
 55 46  1  0
 55 49  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  2 68  1  0
  3 69  1  0
  3 70  1  0
  4 71  1  0
  4 72  1  0
  5 73  1  0
  5 74  1  0
  6 75  1  0
  6 76  1  0
  7 77  1  0
  7 78  1  0
  8 79  1  0
  8 80  1  0
  9 81  1  0
  9 82  1  0
 10 83  1  0
 10 84  1  0
 11 85  1  0
 11 86  1  0
 12 87  1  0
 13 88  1  0
 17 89  1  0
 17 90  1  0
 18 91  1  0
 18 92  1  0
 19 93  1  0
 22 94  1  0
 22 95  1  0
 23 96  1  0
 23 97  1  0
 24 98  1  0
 27 99  1  0
 28100  1  0
 30101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 31106  1  0
 32107  1  0
 32108  1  0
 36109  1  0
 40110  1  0
 42111  1  0
 42112  1  0
 43113  1  1
 45114  1  1
 47115  1  0
 51116  1  0
 51117  1  0
 53118  1  0
 56119  1  6
 57120  1  0
 58121  1  6
 62122  1  0
 63123  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

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

Chemical Formula

C₃₅H₆₀N₇O₁₇P₃S

Average Molecular Weight

975.874

Monoisotopic Molecular Weight

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

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0003946)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0003946)

Source

Endogenous

Endogenous (HMDB: HMDB0003946)

Animal

Animal (HMDB: HMDB0003946)

Exogenous

Food

Food (HMDB: HMDB0003946)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0003946)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0003946)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0003946)
Fatty Acid Metabolism (PathBank: SMP0063589)
Mitochondrial Beta-Oxidation of Long Chain Saturated Fatty Acids (PathBank: SMP0087267)
Fatty Acid Elongation In Mitochondria (PathBank: SMP0087294)
Fatty Acid Metabolism (PathBank: SMP0002361)
Fatty Acid Elongation In Mitochondria (PathBank: SMP0002368)
Fatty Acid Elongation (PathBank: SMP0121069)
Fatty Acid Oxidation (Myristate) (PathBank: SMP0121350)
Fatty Acid Elongation In Mitochondria (PathBank: SMP0063612)

Disease pathway

Very-Long-Chain Acyl-CoA Dehydrogenase Deficiency (VLCAD) (PathBank: SMP0120824)
Carnitine Palmitoyl Transferase Deficiency II (PathBank: SMP0120825)
Long-Chain-3-Hydroxyacyl-CoA Dehydrogenase Deficiency (LCHAD) (PathBank: SMP0120827)
Ethylmalonic Encephalopathy (HMDB: HMDB0003946)
Trifunctional Protein Deficiency (PathBank: SMP0120609)
Ethylmalonic Encephalopathy (PathBank: SMP0120696)
Carnitine Palmitoyl Transferase Deficiency I (PathBank: SMP0120822)
Long Chain Acyl-CoA Dehydrogenase Deficiency (LCAD) (PathBank: SMP0120604)
Medium Chain Acyl-CoA Dehydrogenase Deficiency (MCAD) (PathBank: SMP0120607)
Short-Chain Acyl-CoA Dehydrogenase Deficiency (SCAD Deficiency) (PathBank: SMP0120740)
Glutaric Aciduria Type I (PathBank: SMP0000185)

Lipid metabolism pathway (HMDB: HMDB0003946)

Cellular process

Cell signaling (HMDB: HMDB0003946)

Biochemical process

Lipid transport (HMDB: HMDB0003946)

Role

Biological role

Energy source (HMDB: HMDB0003946)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0003946)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	1.419	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	239.674	30932474
DeepCCS	[M-H]-	238.021	30932474
DeepCCS	[M-2H]-	272.684	30932474
DeepCCS	[M+Na]+	246.249	30932474
AllCCS	[M+H]+	285.6	32859911
AllCCS	[M+H-H2O]+	286.2	32859911
AllCCS	[M+NH4]+	285.0	32859911
AllCCS	[M+Na]+	284.9	32859911
AllCCS	[M-H]-	290.1	32859911
AllCCS	[M+Na-2H]-	295.9	32859911
AllCCS	[M+HCOO]-	302.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.27 minutes	32390414
Predicted by Siyang on May 30, 2022	13.9242 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.83 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	294.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2709.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	130.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	178.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	188.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	515.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	672.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	920.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1029.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	640.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	929.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	393.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	340.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	289.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	97.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	58.1 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 10V, Positive-QTOF	splash10-000i-1911100102-9fe90f976d8ccb627bc2	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 20V, Positive-QTOF	splash10-000i-0941300000-96ecc5cd249311a23a65	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 40V, Positive-QTOF	splash10-000i-1900101000-5299aaf3e0d09640e9f1	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 10V, Negative-QTOF	splash10-0a59-4981342506-3353d98d42fc251c4512	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 20V, Negative-QTOF	splash10-0560-3920100001-d2d0ca14d239eddc6677	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 40V, Negative-QTOF	splash10-0a7i-6900000000-cc4fffe4739c9c795e52	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 10V, Negative-QTOF	splash10-00di-0000000009-09290746412345688ee5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 20V, Negative-QTOF	splash10-00di-4120302409-f3effa23df75c4d4d74d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 40V, Negative-QTOF	splash10-0699-2101200209-3000a18d59656f3e456a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 10V, Positive-QTOF	splash10-004i-0000000009-6310c230b1660c4d6537	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 20V, Positive-QTOF	splash10-000i-0800000349-2bd23620f77da551acfe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Tetradecenoyl-CoA 40V, Positive-QTOF	splash10-014i-0001900000-91cbf79c5ac5535a2f70	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Fatty acid Metabolism
Fatty Acid Elongation In Mitochondria
Mitochondrial Beta-Oxidation of Long Chain Saturated Fatty Acids		Not Available
Long-chain-3-hydroxyacyl-coa dehydrogenase deficiency (LCHAD)		Not Available
Ethylmalonic Encephalopathy		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

VMH ID

TETDECE1COA

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not 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 + FADH	details

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 + FADH	details

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 + FADH	details

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

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

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

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

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

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

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

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

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

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

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

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

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Transporters