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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 07:51:07 UTC

Update Date

2022-03-07 02:49:20 UTC

HMDB ID

HMDB0003944

Secondary Accession Numbers

HMDB0012970
HMDB03944
HMDB12970

Metabolite Identification

Common Name

trans-2-Hexenoyl-CoA

Description

trans-Hexenoyl-CoA is an intermediate in fatty acid metabolism. Beta-oxidation occurs in both mitochondria and peroxisomes. Mitochondria catalyze the beta-oxidation of the bulk of short-, medium-, and long-chain fatty acids derived from diet, and this pathway constitutes the major process by which fatty acids are oxidized to generate energy. Peroxisomes are involved in the beta-oxidation chain shortening of long-chain and very-long-chain fatty acyl-coenzyme (CoAs), long-chain dicarboxylyl-CoAs, the CoA esters of eicosanoids, 2-methyl-branched fatty acyl-CoAs, and the CoA esters of the bile acid intermediates di- and trihydroxycoprostanoic acids, and in the process they generate H2O2. Long-chain and very-long-chain fatty acids (VLCFAs) are also metabolized by the cytochrome P450 CYP4A omega-oxidation system to dicarboxylic acids that serve as substrates for peroxisomal beta-oxidation. The peroxisomal beta-oxidation system consists of (a) a classical peroxisome proliferator-inducible pathway capable of catalyzing straight-chain acyl-CoAs by fatty acyl-CoA oxidase, L-bifunctional protein, and thiolase, and (b) a second noninducible pathway catalyzing the oxidation of 2-methyl-branched fatty acyl-CoAs by branched-chain acyl-CoA oxidase (pristanoyl-CoA oxidase/trihydroxycoprostanoyl-CoA oxidase), D-bifunctional protein, and sterol carrier protein (SCP)x. trans-Hexenoyl-CoA is the substrate of the enzymes enoyl-coenzyme A reductase, acyl-CoA oxidase [EC 1.3.99.2-1.3.3.6], acyl-CoA dehydrogenase, long-chain-acyl-CoA dehydrogenase [EC 1.3.99.3-1.3.99.13], and Oxidoreductases [EC 1.3.99.-]; trans-Hexenoyl-CoA is an intermediate in fatty acid elongation in mitochondria, being the substrate of the enzymes enoyl-CoA hydratase and long-chain-enoyl-CoA hydratase [EC 4.2.1.17-4.2.1.74]. (PMID: 11375435 ).

Structure

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


  Mrv0541 02231219502D          

 55 57  0  0  1  0            999 V2000
   28.3125  -10.0107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0353   -9.6794    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.6097  -10.7021    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.0310  -10.5553    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.5185  -12.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4822  -10.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4247  -11.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9413  -11.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5884   -9.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4231   -9.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2779  -10.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6474  -10.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7842  -10.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0934  -11.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0435  -11.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1259  -10.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3679   -9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6941  -11.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5421   -9.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3849   -9.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1505  -11.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4772  -13.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4772  -14.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9820  -13.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2675  -14.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9820  -15.5096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3801  -10.9352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2228  -10.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7357  -11.0765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2497  -11.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5199  -11.3329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7334  -12.4115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1882  -10.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6965  -13.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9586  -13.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6965  -14.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2055  -10.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9586  -11.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4524  -10.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9820  -14.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5424   -9.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8686  -11.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2675  -13.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6269  -10.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0483  -10.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8014  -10.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4697  -10.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8911  -10.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6442  -10.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0656  -10.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7339   -9.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1553   -9.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4870  -10.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9084  -10.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5767   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  1 50  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 16  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 39  1  0  0  0  0
 15 38  1  0  0  0  0
 19 44  2  0  0  0  0
 20 47  2  0  0  0  0
 21 50  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 43  2  0  0  0  0
 25 40  2  0  0  0  0
 25 43  1  0  0  0  0
 26 40  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  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 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 51 53  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

HMDB0003944
     RDKit          3D
trans-2-Hexenoyl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
   13.8119    1.0449   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6783   -0.3567    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7139   -1.1301   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4773   -0.3076   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9937    0.1741   -1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7715    1.0259   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248    1.4596   -2.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465    1.4356    0.1616 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    2.5659    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    2.0117   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903    0.7138    0.3425 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5048   -0.5572    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1117   -1.5279    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995   -0.7710    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -0.1737    1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337   -0.8175    0.7995 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -1.4599   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -1.5552   -1.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -2.1338    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201   -2.5796   -1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -1.4559    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -1.0951    2.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -2.5232    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -0.2712    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    0.7530   -0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    2.1059   -0.5921 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5112    3.2645    0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335    2.4973   -2.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    1.8640   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    1.2746   -1.3171 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1288    0.4531   -2.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    2.6342   -2.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780    0.3489   -0.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9657    0.5500   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911    0.1780   -0.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1932    0.8191   -1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3424    0.2504   -0.5348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4685    1.0136   -0.7706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4000    2.3766   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6283    2.8747   -1.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4863    1.9077   -0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8937    1.8939   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5780    3.1251   -0.8800 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4971    0.7156   -0.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8014   -0.4264   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4620   -0.4018   -0.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7502    0.7472   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0983   -1.1505   -0.8239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8571   -2.1021   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191   -1.2081   -0.1635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9740   -1.3862    1.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0266   -2.9517    1.7631 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8363   -3.1648    2.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4701   -3.2029    2.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948   -4.1139    0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8260    1.4703   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4896    1.1174   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1085    1.7445    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6850   -0.8834    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3124   -0.4160    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2067   -1.1492   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5760   -2.1359    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0448   -0.0714    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4199   -0.0050   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0435    3.5047   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500    2.9029    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3297    2.3628   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    2.5702    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4659    0.4406   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174   -1.8300    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307   -0.2799    2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876   -0.2273    2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109    0.9401    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   -0.3980   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818   -3.1002    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -2.5500   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   -0.0227    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -1.3015    2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681   -1.6567    2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   -3.2293    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   -1.9432    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -2.9357    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -0.6038   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667    0.0498    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    3.3800   -2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371    3.1283   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407   -0.0873   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850    1.5570   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2857    0.7668    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0474    0.3657    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4750    2.8558   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2576    3.9956   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5097    3.1551   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3639   -1.3288   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8101   -1.3287   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1765   -2.7972   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0926   -2.0408   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8202   -2.3328    3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5730   -4.9079    0.8416 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
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 29 30  1  0
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 33 34  1  0
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 44 45  2  0
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 37 48  1  0
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 50 51  1  0
 51 52  1  0
 52 53  2  0
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 50 35  1  0
 47 38  1  0
 47 41  1  0
  1 56  1  0
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  3 61  1  0
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  4 63  1  0
  5 64  1  0
  9 65  1  0
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 10 67  1  0
 10 68  1  0
 11 69  1  0
 14 70  1  0
 14 71  1  0
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 16 74  1  0
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 24 84  1  0
 28 85  1  0
 32 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  1
 37 90  1  1
 39 91  1  0
 43 92  1  0
 43 93  1  0
 45 94  1  0
 48 95  1  6
 49 96  1  0
 50 97  1  6
 54 98  1  0
 55 99  1  0
M  END


  Mrv0541 02231219502D          

 55 57  0  0  1  0            999 V2000
   28.3125  -10.0107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0353   -9.6794    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.6097  -10.7021    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.0310  -10.5553    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.5185  -12.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4822  -10.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4247  -11.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9413  -11.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5884   -9.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4231   -9.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2779  -10.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6474  -10.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7842  -10.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0934  -11.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0435  -11.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1259  -10.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3679   -9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6941  -11.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5421   -9.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3849   -9.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1505  -11.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4772  -13.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4772  -14.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9820  -13.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2675  -14.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9820  -15.5096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3801  -10.9352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2228  -10.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7357  -11.0765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2497  -11.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5199  -11.3329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7334  -12.4115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1882  -10.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6965  -13.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9586  -13.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6965  -14.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2055  -10.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9586  -11.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4524  -10.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9820  -14.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5424   -9.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8686  -11.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2675  -13.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6269  -10.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0483  -10.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8014  -10.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4697  -10.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8911  -10.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6442  -10.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0656  -10.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7339   -9.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1553   -9.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4870  -10.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9084  -10.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5767   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  1 50  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 16  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 39  1  0  0  0  0
 15 38  1  0  0  0  0
 19 44  2  0  0  0  0
 20 47  2  0  0  0  0
 21 50  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 43  2  0  0  0  0
 25 40  2  0  0  0  0
 25 43  1  0  0  0  0
 26 40  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  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 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 51 53  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003944

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\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/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b7-6+/t16-,20-,21-,22?,26-/m1/s1

> <INCHI_KEY>
OINXHIBNZUUIMR-DOSZRKKKSA-N

> <FORMULA>
C27H44N7O17P3S

> <MOLECULAR_WEIGHT>
863.661

> <EXACT_MASS>
863.172723243

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
77.18606934383052

> <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)-2-{[({[(3-{[2-({2-[(2E)-hex-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-4.709812204966354

> <ALOGPS_LOGS>
-2.39

> <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>
191.7312000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003944
     RDKit          3D
trans-2-Hexenoyl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
   13.8119    1.0449   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6783   -0.3567    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7139   -1.1301   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4773   -0.3076   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9937    0.1741   -1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7715    1.0259   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248    1.4596   -2.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465    1.4356    0.1616 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    2.5659    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    2.0117   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903    0.7138    0.3425 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5048   -0.5572    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1117   -1.5279    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995   -0.7710    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -0.1737    1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337   -0.8175    0.7995 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -1.4599   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -1.5552   -1.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -2.1338    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201   -2.5796   -1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -1.4559    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -1.0951    2.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -2.5232    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -0.2712    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    0.7530   -0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    2.1059   -0.5921 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5112    3.2645    0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335    2.4973   -2.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    1.8640   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    1.2746   -1.3171 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1288    0.4531   -2.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    2.6342   -2.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780    0.3489   -0.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9657    0.5500   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911    0.1780   -0.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1932    0.8191   -1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3424    0.2504   -0.5348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4685    1.0136   -0.7706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4000    2.3766   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6283    2.8747   -1.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4863    1.9077   -0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8937    1.8939   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5780    3.1251   -0.8800 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4971    0.7156   -0.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8014   -0.4264   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4620   -0.4018   -0.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7502    0.7472   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0983   -1.1505   -0.8239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8571   -2.1021   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191   -1.2081   -0.1635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9740   -1.3862    1.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0266   -2.9517    1.7631 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8363   -3.1648    2.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4701   -3.2029    2.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948   -4.1139    0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8260    1.4703   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4896    1.1174   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1085    1.7445    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6850   -0.8834    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3124   -0.4160    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2067   -1.1492   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5760   -2.1359    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0448   -0.0714    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4199   -0.0050   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0435    3.5047   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500    2.9029    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3297    2.3628   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    2.5702    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8465   -2.5500   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8101   -1.3287   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1765   -2.7972   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0926   -2.0408   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8202   -2.3328    3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5730   -4.9079    0.8416 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  2  0
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  6  8  1  0
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  9 10  1  0
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 48 95  1  6
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 50 97  1  6
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 55 99  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      52.850 -18.687   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      28.066 -18.068   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      32.871 -19.977   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      35.525 -19.703   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      28.968 -22.695   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      27.033 -19.211   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      25.059 -21.918   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      31.624 -20.880   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      29.098 -16.925   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      26.923 -17.036   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      34.119 -19.074   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      29.208 -19.101   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      36.931 -20.332   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      33.774 -21.225   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      41.148 -22.218   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      31.968 -18.730   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      36.153 -18.297   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      34.896 -21.109   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      42.079 -18.252   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      47.385 -17.703   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      54.414 -20.847   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      27.024 -24.632   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      27.024 -27.111   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      24.233 -24.331   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      22.899 -26.641   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      24.233 -28.951   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      43.643 -20.412   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      48.949 -19.864   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      27.507 -20.676   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.599 -21.920   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.970 -21.155   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.502 -23.168   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.218 -20.252   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.567 -25.101   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.923 -25.871   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.567 -26.641   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.584 -20.058   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      40.989 -20.687   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      38.178 -19.429   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.233 -27.411   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      40.212 -18.652   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      38.955 -21.464   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.899 -25.101   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      42.237 -19.784   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      44.890 -19.509   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      46.296 -20.138   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      47.543 -19.235   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      50.197 -18.961   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      51.603 -19.590   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      54.256 -19.316   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      55.503 -18.412   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      58.157 -18.138   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      56.909 -19.041   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      59.562 -18.767   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      60.810 -17.864   0.000  0.00  0.00           C+0
CONECT    1   49   50                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   16                                             
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   39                                                       
CONECT   14    3                                                            
CONECT   15   38                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   44                                                            
CONECT   20   47                                                            
CONECT   21   50                                                            
CONECT   22   32   34   35                                                  
CONECT   23   35   36                                                       
CONECT   24   34   43                                                       
CONECT   25   40   43                                                       
CONECT   26   40                                                            
CONECT   27   44   45                                                       
CONECT   28   47   48                                                       
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   40                                                  
CONECT   37   38   39   41   42                                             
CONECT   38   15   37   44                                                  
CONECT   39   13   37                                                       
CONECT   40   25   26   36                                                  
CONECT   41   37                                                            
CONECT   42   37                                                            
CONECT   43   24   25                                                       
CONECT   44   19   27   38                                                  
CONECT   45   27   46                                                       
CONECT   46   45   47                                                       
CONECT   47   20   28   46                                                  
CONECT   48   28   49                                                       
CONECT   49    1   48                                                       
CONECT   50    1   21   51                                                  
CONECT   51   50   53                                                       
CONECT   52   53   54                                                       
CONECT   53   51   52                                                       
CONECT   54   52   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

COMPND    HMDB0003944
HETATM    1  C1  UNL     1      13.812   1.045  -0.073  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.678  -0.357   0.539  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.714  -1.130  -0.402  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.477  -0.308  -0.399  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.994   0.174  -1.523  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.772   1.026  -1.385  1.00  0.00           C  
HETATM    7  O1  UNL     1       9.225   1.460  -2.440  1.00  0.00           O  
HETATM    8  S1  UNL     1       9.146   1.436   0.162  1.00  0.00           S  
HETATM    9  C7  UNL     1       7.882   2.566   0.403  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.494   2.012  -0.163  1.00  0.00           C  
HETATM   11  N1  UNL     1       6.490   0.714   0.342  1.00  0.00           N  
HETATM   12  C9  UNL     1       6.505  -0.557   0.816  1.00  0.00           C  
HETATM   13  O2  UNL     1       7.112  -1.528   0.315  1.00  0.00           O  
HETATM   14  C10 UNL     1       5.700  -0.771   2.084  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.303  -0.174   1.810  1.00  0.00           C  
HETATM   16  N2  UNL     1       3.634  -0.817   0.800  1.00  0.00           N  
HETATM   17  C12 UNL     1       2.976  -1.460  -0.229  1.00  0.00           C  
HETATM   18  O3  UNL     1       3.421  -1.555  -1.426  1.00  0.00           O  
HETATM   19  C13 UNL     1       1.664  -2.134   0.015  1.00  0.00           C  
HETATM   20  O4  UNL     1       1.120  -2.580  -1.162  1.00  0.00           O  
HETATM   21  C14 UNL     1       0.678  -1.456   0.820  1.00  0.00           C  
HETATM   22  C15 UNL     1       1.130  -1.095   2.244  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.465  -2.523   1.034  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.032  -0.271   0.231  1.00  0.00           C  
HETATM   25  O5  UNL     1       0.837   0.753  -0.088  1.00  0.00           O  
HETATM   26  P1  UNL     1      -0.001   2.106  -0.592  1.00  0.00           P  
HETATM   27  O6  UNL     1       0.511   3.265   0.235  1.00  0.00           O  
HETATM   28  O7  UNL     1       0.133   2.497  -2.220  1.00  0.00           O  
HETATM   29  O8  UNL     1      -1.617   1.864  -0.146  1.00  0.00           O  
HETATM   30  P2  UNL     1      -2.625   1.275  -1.317  1.00  0.00           P  
HETATM   31  O9  UNL     1      -2.129   0.453  -2.404  1.00  0.00           O  
HETATM   32  O10 UNL     1      -3.449   2.634  -2.013  1.00  0.00           O  
HETATM   33  O11 UNL     1      -3.778   0.349  -0.377  1.00  0.00           O  
HETATM   34  C18 UNL     1      -4.966   0.550  -1.022  1.00  0.00           C  
HETATM   35  C19 UNL     1      -6.191   0.178  -0.293  1.00  0.00           C  
HETATM   36  O12 UNL     1      -7.193   0.819  -1.135  1.00  0.00           O  
HETATM   37  C20 UNL     1      -8.342   0.250  -0.535  1.00  0.00           C  
HETATM   38  N3  UNL     1      -9.468   1.014  -0.771  1.00  0.00           N  
HETATM   39  C21 UNL     1      -9.400   2.377  -1.039  1.00  0.00           C  
HETATM   40  N4  UNL     1     -10.628   2.875  -1.086  1.00  0.00           N  
HETATM   41  C22 UNL     1     -11.486   1.908  -0.864  1.00  0.00           C  
HETATM   42  C23 UNL     1     -12.894   1.894  -0.811  1.00  0.00           C  
HETATM   43  N5  UNL     1     -13.578   3.125  -0.880  1.00  0.00           N  
HETATM   44  N6  UNL     1     -13.497   0.716  -0.592  1.00  0.00           N  
HETATM   45  C24 UNL     1     -12.801  -0.426  -0.415  1.00  0.00           C  
HETATM   46  N7  UNL     1     -11.462  -0.402  -0.453  1.00  0.00           N  
HETATM   47  C25 UNL     1     -10.750   0.747  -0.673  1.00  0.00           C  
HETATM   48  C26 UNL     1      -8.098  -1.150  -0.824  1.00  0.00           C  
HETATM   49  O13 UNL     1      -8.857  -2.102  -0.279  1.00  0.00           O  
HETATM   50  C27 UNL     1      -6.619  -1.208  -0.163  1.00  0.00           C  
HETATM   51  O14 UNL     1      -6.974  -1.386   1.198  1.00  0.00           O  
HETATM   52  P3  UNL     1      -7.027  -2.952   1.763  1.00  0.00           P  
HETATM   53  O15 UNL     1      -5.836  -3.165   2.624  1.00  0.00           O  
HETATM   54  O16 UNL     1      -8.470  -3.203   2.624  1.00  0.00           O  
HETATM   55  O17 UNL     1      -6.995  -4.114   0.515  1.00  0.00           O  
HETATM   56  H1  UNL     1      12.826   1.470  -0.392  1.00  0.00           H  
HETATM   57  H2  UNL     1      14.490   1.117  -0.859  1.00  0.00           H  
HETATM   58  H3  UNL     1      14.109   1.745   0.763  1.00  0.00           H  
HETATM   59  H4  UNL     1      14.685  -0.883   0.360  1.00  0.00           H  
HETATM   60  H5  UNL     1      13.312  -0.416   1.551  1.00  0.00           H  
HETATM   61  H6  UNL     1      13.207  -1.149  -1.395  1.00  0.00           H  
HETATM   62  H7  UNL     1      12.576  -2.136   0.016  1.00  0.00           H  
HETATM   63  H8  UNL     1      11.045  -0.071   0.548  1.00  0.00           H  
HETATM   64  H9  UNL     1      11.420  -0.005  -2.498  1.00  0.00           H  
HETATM   65  H10 UNL     1       8.044   3.505  -0.259  1.00  0.00           H  
HETATM   66  H11 UNL     1       7.750   2.903   1.419  1.00  0.00           H  
HETATM   67  H12 UNL     1       6.330   2.363  -1.117  1.00  0.00           H  
HETATM   68  H13 UNL     1       5.745   2.570   0.606  1.00  0.00           H  
HETATM   69  H14 UNL     1       7.466   0.441  -0.576  1.00  0.00           H  
HETATM   70  H15 UNL     1       5.617  -1.830   2.296  1.00  0.00           H  
HETATM   71  H16 UNL     1       6.231  -0.280   2.916  1.00  0.00           H  
HETATM   72  H17 UNL     1       3.788  -0.227   2.809  1.00  0.00           H  
HETATM   73  H18 UNL     1       4.411   0.940   1.639  1.00  0.00           H  
HETATM   74  H19 UNL     1       4.570  -0.398  -0.125  1.00  0.00           H  
HETATM   75  H20 UNL     1       1.982  -3.100   0.619  1.00  0.00           H  
HETATM   76  H21 UNL     1       1.846  -2.550  -1.860  1.00  0.00           H  
HETATM   77  H22 UNL     1       1.438  -0.023   2.227  1.00  0.00           H  
HETATM   78  H23 UNL     1       0.327  -1.301   2.960  1.00  0.00           H  
HETATM   79  H24 UNL     1       1.968  -1.657   2.486  1.00  0.00           H  
HETATM   80  H25 UNL     1      -0.147  -3.229   1.820  1.00  0.00           H  
HETATM   81  H26 UNL     1      -1.370  -1.943   1.265  1.00  0.00           H  
HETATM   82  H27 UNL     1      -0.599  -2.936   0.018  1.00  0.00           H  
HETATM   83  H28 UNL     1      -0.490  -0.604  -0.807  1.00  0.00           H  
HETATM   84  H29 UNL     1      -0.867   0.050   0.840  1.00  0.00           H  
HETATM   85  H30 UNL     1      -0.310   3.380  -2.342  1.00  0.00           H  
HETATM   86  H31 UNL     1      -3.837   3.128  -1.204  1.00  0.00           H  
HETATM   87  H32 UNL     1      -4.941  -0.087  -2.028  1.00  0.00           H  
HETATM   88  H33 UNL     1      -4.985   1.557  -1.470  1.00  0.00           H  
HETATM   89  H34 UNL     1      -6.286   0.767   0.678  1.00  0.00           H  
HETATM   90  H35 UNL     1      -8.047   0.366   0.600  1.00  0.00           H  
HETATM   91  H36 UNL     1      -8.475   2.856  -1.202  1.00  0.00           H  
HETATM   92  H37 UNL     1     -13.258   3.996  -1.328  1.00  0.00           H  
HETATM   93  H38 UNL     1     -14.510   3.155  -0.365  1.00  0.00           H  
HETATM   94  H39 UNL     1     -13.364  -1.329  -0.265  1.00  0.00           H  
HETATM   95  H40 UNL     1      -7.810  -1.329  -1.902  1.00  0.00           H  
HETATM   96  H41 UNL     1      -9.176  -2.797  -0.896  1.00  0.00           H  
HETATM   97  H42 UNL     1      -6.093  -2.041  -0.617  1.00  0.00           H  
HETATM   98  H43 UNL     1      -8.820  -2.333   3.057  1.00  0.00           H  
HETATM   99  H44 UNL     1      -7.573  -4.908   0.842  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5    5   63
CONECT    5    6   64
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69
CONECT   12   13   13   14
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   74
CONECT   17   18   18   19
CONECT   19   20   21   75
CONECT   20   76
CONECT   21   22   23   24
CONECT   22   77   78   79
CONECT   23   80   81   82
CONECT   24   25   83   84
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   85
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   86
CONECT   33   34
CONECT   34   35   87   88
CONECT   35   36   50   89
CONECT   36   37
CONECT   37   38   48   90
CONECT   38   39   47
CONECT   39   40   40   91
CONECT   40   41
CONECT   41   42   42   47
CONECT   42   43   44
CONECT   43   92   93
CONECT   44   45   45
CONECT   45   46   94
CONECT   46   47   47
CONECT   48   49   50   95
CONECT   49   96
CONECT   50   51   97
CONECT   51   52
CONECT   52   53   53   54   55
CONECT   54   98
CONECT   55   99
END

HMDB0003944
     RDKit          3D
trans-2-Hexenoyl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
   13.8119    1.0449   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6783   -0.3567    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7139   -1.1301   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4773   -0.3076   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9937    0.1741   -1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7715    1.0259   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248    1.4596   -2.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465    1.4356    0.1616 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    2.5659    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    2.0117   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903    0.7138    0.3425 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5048   -0.5572    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1117   -1.5279    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995   -0.7710    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -0.1737    1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337   -0.8175    0.7995 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -1.4599   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -1.5552   -1.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -2.1338    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201   -2.5796   -1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -1.4559    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -1.0951    2.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -2.5232    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -0.2712    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    0.7530   -0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    2.1059   -0.5921 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5112    3.2645    0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335    2.4973   -2.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    1.8640   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    1.2746   -1.3171 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1288    0.4531   -2.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    2.6342   -2.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780    0.3489   -0.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9657    0.5500   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911    0.1780   -0.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1932    0.8191   -1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3424    0.2504   -0.5348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4685    1.0136   -0.7706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4000    2.3766   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6283    2.8747   -1.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4863    1.9077   -0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8937    1.8939   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5780    3.1251   -0.8800 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4971    0.7156   -0.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8014   -0.4264   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4620   -0.4018   -0.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7502    0.7472   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0983   -1.1505   -0.8239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8571   -2.1021   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191   -1.2081   -0.1635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9740   -1.3862    1.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0266   -2.9517    1.7631 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8363   -3.1648    2.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4701   -3.2029    2.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948   -4.1139    0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8260    1.4703   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4896    1.1174   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1085    1.7445    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6850   -0.8834    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3124   -0.4160    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2067   -1.1492   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5760   -2.1359    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0448   -0.0714    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4199   -0.0050   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0435    3.5047   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500    2.9029    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3297    2.3628   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    2.5702    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4659    0.4406   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174   -1.8300    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307   -0.2799    2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876   -0.2273    2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109    0.9401    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   -0.3980   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818   -3.1002    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -2.5500   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   -0.0227    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -1.3015    2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681   -1.6567    2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   -3.2293    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   -1.9432    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -2.9357    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -0.6038   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667    0.0498    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    3.3800   -2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371    3.1283   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407   -0.0873   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850    1.5570   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2857    0.7668    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0474    0.3657    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4750    2.8558   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2576    3.9956   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5097    3.1551   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3639   -1.3288   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8101   -1.3287   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1765   -2.7972   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0926   -2.0408   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8202   -2.3328    3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5730   -4.9079    0.8416 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 37 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 52 55  1  0
 50 35  1  0
 47 38  1  0
 47 41  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  5 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 19 75  1  0
 20 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 28 85  1  0
 32 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  1
 37 90  1  1
 39 91  1  0
 43 92  1  0
 43 93  1  0
 45 94  1  0
 48 95  1  6
 49 96  1  0
 50 97  1  6
 54 98  1  0
 55 99  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2E)-Hexenoyl-CoA	HMDB
(2E)-Hexenoyl-coenzyme A	HMDB
trans-2,3-Dehydrohexanoyl-CoA	HMDB
trans-2,3-Dehydrohexanoyl-coenzyme A	HMDB
trans-Hex-2-enoyl-CoA	HMDB
trans-Hex-2-enoyl-coenzyme A	HMDB

Chemical Formula

C₂₇H₄₄N₇O₁₇P₃S

Average Molecular Weight

863.661

Monoisotopic Molecular Weight

863.172723243

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E)-hex-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2E)-hex-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

CAS Registry Number

10018-93-6

SMILES

CCC\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/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b7-6+/t16-,20-,21-,22?,26-/m1/s1

InChI Key

OINXHIBNZUUIMR-DOSZRKKKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Medium-chain 2-enoyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Fatty acyl CoAs (C05271 )

Ontology

Not Available

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	-2.181	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.54 g/L	ALOGPS
logP	0.17	ALOGPS
logP	-4.7	ChemAxon
logS	-2.4	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	23	ChemAxon
Refractivity	191.73 m³·mol⁻¹	ChemAxon
Polarizability	77.19 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]+	193.157	30932474
DeepCCS	[M-H]-	191.46	30932474
DeepCCS	[M-2H]-	225.953	30932474
DeepCCS	[M+Na]+	200.667	30932474
AllCCS	[M+H]+	262.0	32859911
AllCCS	[M+H-H2O]+	262.4	32859911
AllCCS	[M+NH4]+	261.6	32859911
AllCCS	[M+Na]+	261.4	32859911
AllCCS	[M-H]-	256.3	32859911
AllCCS	[M+Na-2H]-	260.8	32859911
AllCCS	[M+HCOO]-	265.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
trans-2-Hexenoyl-CoA	CCC\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	6365.3	Standard polar	33892256
trans-2-Hexenoyl-CoA	CCC\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	4648.4	Standard non polar	33892256
trans-2-Hexenoyl-CoA	CCC\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	6647.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenoyl-CoA 10V, Positive-QTOF	splash10-000i-1902000120-12f3a35f3f9ab291ff00	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenoyl-CoA 20V, Positive-QTOF	splash10-000i-1912000000-1f13bbf987a235864a7c	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenoyl-CoA 40V, Positive-QTOF	splash10-000i-2911000000-9a6ce611452163aa9b91	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenoyl-CoA 10V, Negative-QTOF	splash10-01sm-8930140550-852eb909c02343edb382	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenoyl-CoA 20V, Negative-QTOF	splash10-003r-6910010010-97a6c041da0e77ec8644	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenoyl-CoA 40V, Negative-QTOF	splash10-057i-6900100000-06a3c53b188324acdb55	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenoyl-CoA 10V, Positive-QTOF	splash10-03di-0100000090-0bad0b4bba13724e3e3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenoyl-CoA 20V, Positive-QTOF	splash10-000i-1901001380-548b3eab92846ec39a6b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenoyl-CoA 40V, Positive-QTOF	splash10-0a4i-1119000000-014d8f50596dc71ea37c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenoyl-CoA 10V, Negative-QTOF	splash10-03di-0000000090-05f215703b97646d7243	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenoyl-CoA 20V, Negative-QTOF	splash10-03gr-8400105950-dfb121a3f8352299d2ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenoyl-CoA 40V, Negative-QTOF	splash10-0170-6103502920-9a1f4d2a3459bc629e5c	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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 Short Chain Saturated Fatty Acids		Not Available
Mitochondrial Beta-Oxidation of Medium Chain Saturated Fatty Acids		Not Available
Long-chain-3-hydroxyacyl-coa dehydrogenase deficiency (LCHAD)		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

FDB023263

KNApSAcK ID

Not Available

Chemspider ID

4444331

KEGG Compound ID

C05271

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280765

PDB ID

Not Available

ChEBI ID

28706

Food Biomarker Ontology

Not Available

VMH ID

HX2COA

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Tamvakopoulos, Constantine S.; Anderson, Vernon E. Detection of acyl-coenzyme A thioester intermediates of fatty acid b-oxidation as the N-acylglycines by negative-ion chemical ionization gas chromatography mass spectrometry. Analytical Biochemistry (1992), 200(2), 381-7.

Material Safety Data Sheet (MSDS)

Not Available

General References

Reddy JK, Hashimoto T: Peroxisomal beta-oxidation and peroxisome proliferator-activated receptor alpha: an adaptive metabolic system. Annu Rev Nutr. 2001;21:193-230. [PubMed:11375435 ]

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

Hexanoyl-CoA + FAD → trans-2-Hexenoyl-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

Reactions

Hexanoyl-CoA + FAD → trans-2-Hexenoyl-CoA + FADH	details

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

Hexanoyl-CoA + FAD → trans-2-Hexenoyl-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

Hexanoyl-CoA + FAD → trans-2-Hexenoyl-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 trans-2-Hexenoyl-CoA (HMDB0003944)

MOL for HMDB0003944 (trans-2-Hexenoyl-CoA)

3D MOL for HMDB0003944 (trans-2-Hexenoyl-CoA)

3D SDF for HMDB0003944 (trans-2-Hexenoyl-CoA)

3D-SDF for HMDB0003944 (trans-2-Hexenoyl-CoA)

PDB for HMDB0003944 (trans-2-Hexenoyl-CoA)

3D PDB for HMDB0003944 (trans-2-Hexenoyl-CoA)

SMILES for HMDB0003944 (trans-2-Hexenoyl-CoA)

INCHI for HMDB0003944 (trans-2-Hexenoyl-CoA)

Structure for HMDB0003944 (trans-2-Hexenoyl-CoA)

3D Structure for HMDB0003944 (trans-2-Hexenoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions

Transporters