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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (111)transporters (1) Show 112 proteins XML

enzymes (111)transporters (1) Show 112 proteins

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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 15:12:14 UTC

Update Date

2022-03-07 02:49:17 UTC

HMDB ID

HMDB0002845

Secondary Accession Numbers

HMDB02845

Metabolite Identification

Common Name

Hexanoyl-CoA

Description

Hexanoyl-CoA, also known as hexanoyl-coenzyme A or caproyl-CoA, is a medium-chain fatty acyl-CoA having hexanoyl as the acyl group. Hexanoyl-CoA is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Within the cell, hexanoyl-CoA is primarily located in the membrane (predicted from logP). It can also be found in the extracellular space. Hexanoyl-CoA exists in all living organisms, ranging from bacteria to humans. In humans, hexanoyl-CoA is involved in the biosynthesis and oxidation of fatty acids as well as in ceramide formation. Hexanoyl-CoA is also involved in few metabolic disorders, such as fatty acid elongation in mitochondria, mitochondrial beta-oxidation of medium chain saturated fatty acids, and mitochondrial beta-oxidation of short chain saturated fatty acids.

Structure

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

ChEBI
  Mrv1652305151820132D          

 55 57  0  0  1  0            999 V2000
   28.6532   -2.8824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.9858   -2.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3983   -3.6670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3183   -2.8824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.5733   -3.6670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.8832   -4.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9075   -6.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6503   -7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1930   -7.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4785   -6.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7641   -7.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2214   -5.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4785   -6.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2214   -4.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7925   -4.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5069   -4.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9359   -3.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8089   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2214   -3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6339   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5069   -3.6233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7924   -3.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6503   -3.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3003   -3.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9503   -3.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4753   -2.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4753   -4.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1253   -2.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1253   -4.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4753   -3.2108    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.1253   -3.2108    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.5337   -2.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0883   -4.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2633   -5.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9133   -5.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0883   -5.1595    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.0883   -5.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4378   -2.6275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0510   -3.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7733   -1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7654   -2.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0510   -4.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5939   -1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4799   -3.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7655   -4.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4799   -4.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3647   -6.9234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.0793   -8.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0793   -7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7938   -6.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5082   -7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2227   -6.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9372   -7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6517   -6.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1943   -2.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 47  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 49  1  0  0  0  0
 49 48  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 44 55  1  0  0  0  0
M  END

HMDB0002845
     RDKit          3D
Hexanoyl-CoA
101103  0  0  0  0  0  0  0  0999 V2000
   13.6977   -0.5573    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8689   -1.5887    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0802   -2.4510    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0194   -1.8718    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4423   -0.8451   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2483   -0.3672   -1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2044   -0.9053   -1.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5836    0.9365   -2.8380 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1933    1.4116   -3.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8413    1.0647   -3.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884    1.4893   -1.9442 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553    1.3687   -1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606    0.9291   -2.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    1.7794    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531    2.7177    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    2.4455   -0.1339 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    1.5626    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    0.8652    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.7344    0.4215 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3506    1.2672   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.1083    1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148   -0.7736    2.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    1.1112    2.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -0.8153    1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047   -0.0989    0.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   -1.1447    0.6602 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0488   -2.5874    0.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -0.9894   -0.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -0.7685    1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    0.8819    1.4057 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3541    1.4203    2.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866    1.6655    0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190    1.1882    0.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905    0.0624    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641    0.4508   -0.7955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1000   -0.6137   -1.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2599   -0.0658   -1.8292 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3671   -0.9759   -1.6137 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6703   -0.6796   -1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4148   -1.7937   -1.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5708   -2.8265   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7788   -4.1798   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0597   -4.7347   -0.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6819   -4.9661   -0.9667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4522   -4.4264   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2406   -3.1289   -1.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3129   -2.3096   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5037    1.2636   -1.1729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2238    2.2604   -2.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4213    1.2578   -0.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9919    2.5619    0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4150    2.9564    1.7585 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.2672    3.6191    2.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7370    4.0059    1.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8297    1.5465    2.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8909   -0.7211    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7406   -0.5083    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2896    0.4686    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5560   -2.1989    2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1918   -1.0954    2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7780   -3.0711    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5733   -3.2592    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1740   -1.4325    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5297   -2.7051   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7745    0.0811   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502   -1.1284   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2438    0.9553   -4.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2023    2.5383   -3.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6196   -0.0167   -3.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602    1.5709   -3.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283    1.8975   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    0.8382    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    2.2461    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738    3.7961   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    2.8341    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    3.1578   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753   -0.1979   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    2.2007   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -0.2725    2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -1.2001    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579   -1.6830    2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    1.4191    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425    2.0240    2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535    0.6607    3.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -1.2936    2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372   -1.6031    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726   -1.8444   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819    2.5971    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4179   -0.5825    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4616   -0.4314   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0348    1.0840   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0916    0.0349   -2.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0972    0.3105   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6093   -4.4865    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4813   -5.3893   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5751   -5.0674   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5227    1.3329   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0169    2.8557   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8860    0.7566    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8857    4.4306    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7154    1.6297    3.0143 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  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
  4 64  1  0
  5 65  1  0
  5 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 11 71  1  0
 14 72  1  0
 14 73  1  0
 15 74  1  0
 15 75  1  0
 16 76  1  0
 19 77  1  6
 20 78  1  0
 22 79  1  0
 22 80  1  0
 22 81  1  0
 23 82  1  0
 23 83  1  0
 23 84  1  0
 24 85  1  0
 24 86  1  0
 28 87  1  0
 32 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  6
 37 92  1  6
 39 93  1  0
 43 94  1  0
 43 95  1  0
 45 96  1  0
 48 97  1  1
 49 98  1  0
 50 99  1  1
 54100  1  0
 55101  1  0
M  END

ChEBI
  Mrv1652305151820132D          

 55 57  0  0  1  0            999 V2000
   28.6532   -2.8824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.9858   -2.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3983   -3.6670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3183   -2.8824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.5733   -3.6670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.8832   -4.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9075   -6.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6503   -7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1930   -7.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4785   -6.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7641   -7.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2214   -5.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4785   -6.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2214   -4.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7925   -4.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5069   -4.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9359   -3.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8089   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2214   -3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6339   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5069   -3.6233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7924   -3.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6503   -3.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3003   -3.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9503   -3.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4753   -2.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4753   -4.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1253   -2.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1253   -4.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4753   -3.2108    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.1253   -3.2108    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.5337   -2.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0883   -4.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2633   -5.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9133   -5.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0883   -5.1595    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.0883   -5.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4378   -2.6275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0510   -3.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7733   -1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7654   -2.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0510   -4.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5939   -1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4799   -3.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7655   -4.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4799   -4.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3647   -6.9234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.0793   -8.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0793   -7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7938   -6.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5082   -7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2227   -6.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9372   -7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6517   -6.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1943   -2.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 47  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 49  1  0  0  0  0
 49 48  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 44 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002845

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](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/C27H46N7O17P3S/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/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1

> <INCHI_KEY>
OEXFMSFODMQEPE-HDRQGHTBSA-N

> <FORMULA>
C27H46N7O17P3S

> <MOLECULAR_WEIGHT>
865.677

> <EXACT_MASS>
865.188373307

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
80.880242118784

> <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-({[({[(3R)-3-[(2-{[2-(hexanoylsulfanyl)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>
0.07

> <JCHEM_LOGP>
-3.8473772711479604

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
190.6379

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002845
     RDKit          3D
Hexanoyl-CoA
101103  0  0  0  0  0  0  0  0999 V2000
   13.6977   -0.5573    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8689   -1.5887    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0802   -2.4510    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0194   -1.8718    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4423   -0.8451   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2483   -0.3672   -1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2044   -0.9053   -1.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5836    0.9365   -2.8380 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1933    1.4116   -3.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8413    1.0647   -3.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884    1.4893   -1.9442 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553    1.3687   -1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606    0.9291   -2.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    1.7794    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531    2.7177    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    2.4455   -0.1339 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    1.5626    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    0.8652    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.7344    0.4215 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3506    1.2672   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.1083    1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148   -0.7736    2.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    1.1112    2.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -0.8153    1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047   -0.0989    0.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   -1.1447    0.6602 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0488   -2.5874    0.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -0.9894   -0.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -0.7685    1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    0.8819    1.4057 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3541    1.4203    2.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866    1.6655    0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190    1.1882    0.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905    0.0624    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641    0.4508   -0.7955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1000   -0.6137   -1.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2599   -0.0658   -1.8292 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3671   -0.9759   -1.6137 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6703   -0.6796   -1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4148   -1.7937   -1.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5708   -2.8265   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7788   -4.1798   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0597   -4.7347   -0.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6819   -4.9661   -0.9667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4522   -4.4264   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2406   -3.1289   -1.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3129   -2.3096   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5037    1.2636   -1.1729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2238    2.2604   -2.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4213    1.2578   -0.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9919    2.5619    0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4150    2.9564    1.7585 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.2672    3.6191    2.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7370    4.0059    1.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8297    1.5465    2.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8909   -0.7211    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7406   -0.5083    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2896    0.4686    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5560   -2.1989    2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1918   -1.0954    2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7780   -3.0711    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5733   -3.2592    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1740   -1.4325    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5297   -2.7051   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7745    0.0811   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502   -1.1284   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2438    0.9553   -4.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2023    2.5383   -3.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6196   -0.0167   -3.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602    1.5709   -3.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283    1.8975   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    0.8382    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    2.2461    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738    3.7961   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    2.8341    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    3.1578   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753   -0.1979   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    2.2007   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -0.2725    2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -1.2001    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579   -1.6830    2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    1.4191    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425    2.0240    2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535    0.6607    3.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -1.2936    2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372   -1.6031    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726   -1.8444   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819    2.5971    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4179   -0.5825    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4616   -0.4314   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0348    1.0840   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0916    0.0349   -2.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0972    0.3105   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6093   -4.4865    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4813   -5.3893   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5751   -5.0674   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5227    1.3329   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0169    2.8557   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8860    0.7566    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8857    4.4306    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7154    1.6297    3.0143 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  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
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 50 35  1  0
 47 38  1  0
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  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
  4 64  1  0
  5 65  1  0
  5 66  1  0
  9 67  1  0
  9 68  1  0
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 15 74  1  0
 15 75  1  0
 16 76  1  0
 19 77  1  6
 20 78  1  0
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 22 80  1  0
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 23 82  1  0
 23 83  1  0
 23 84  1  0
 24 85  1  0
 24 86  1  0
 28 87  1  0
 32 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  6
 37 92  1  6
 39 93  1  0
 43 94  1  0
 43 95  1  0
 45 96  1  0
 48 97  1  1
 49 98  1  0
 50 99  1  1
 54100  1  0
 55101  1  0
M  END

HEADER    PROTEIN                                 15-MAY-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: ChEBI                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-18         0                                  
HETATM    1  C   UNK     0      53.486  -5.380   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      52.240  -4.475   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      53.010  -6.845   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      50.994  -5.380   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      51.470  -6.845   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      53.915  -8.091   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      40.894 -12.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.281 -13.694   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      39.560 -13.694   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      38.227 -12.924   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      36.893 -13.694   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      39.613 -10.614   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.227 -11.384   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      39.613  -9.074   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      36.946  -9.074   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      38.280  -8.303   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.947  -6.763   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.843  -4.660   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.613  -5.993   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.383  -4.660   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.280  -6.763   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      36.946  -5.993   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      42.281  -5.993   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      45.361  -5.993   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      48.441  -5.993   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      43.821  -4.453   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      43.821  -7.533   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      46.901  -4.453   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      46.901  -7.533   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      43.821  -5.993   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      46.901  -5.993   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      49.530  -4.905   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      50.565  -8.091   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      49.025  -9.631   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      52.105  -9.631   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      50.565  -9.631   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      50.565 -11.171   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      54.951  -4.905   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      56.095  -5.935   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      55.577  -3.498   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      57.429  -5.165   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      56.095  -7.475   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      57.109  -3.659   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      58.762  -5.935   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      57.429  -8.245   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      58.762  -7.475   0.000  0.00  0.00           N+0
HETATM   47  S   UNK     0      43.614 -12.924   0.000  0.00  0.00           S+0
HETATM   48  O   UNK     0      44.948 -15.234   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      44.948 -13.694   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      46.282 -12.924   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      47.615 -13.694   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      48.949 -12.924   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      50.283 -13.694   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      51.617 -12.924   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      60.096  -5.165   0.000  0.00  0.00           N+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   47                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   55                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47    8   49                                                       
CONECT   48   49                                                            
CONECT   49   47   48   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   44                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

COMPND    HMDB0002845
HETATM    1  C1  UNL     1      13.698  -0.557   1.222  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.869  -1.589   1.903  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.080  -2.451   1.000  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.019  -1.872   0.151  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.442  -0.845  -0.839  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.248  -0.367  -1.680  1.00  0.00           C  
HETATM    7  O1  UNL     1       9.204  -0.905  -1.489  1.00  0.00           O  
HETATM    8  S1  UNL     1      10.584   0.936  -2.838  1.00  0.00           S  
HETATM    9  C7  UNL     1       9.193   1.412  -3.809  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.841   1.065  -3.291  1.00  0.00           C  
HETATM   11  N1  UNL     1       7.588   1.489  -1.944  1.00  0.00           N  
HETATM   12  C9  UNL     1       6.255   1.369  -1.383  1.00  0.00           C  
HETATM   13  O2  UNL     1       5.361   0.929  -2.120  1.00  0.00           O  
HETATM   14  C10 UNL     1       6.055   1.779   0.029  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.953   2.718   0.235  1.00  0.00           C  
HETATM   16  N2  UNL     1       3.657   2.445  -0.134  1.00  0.00           N  
HETATM   17  C12 UNL     1       2.626   1.563   0.170  1.00  0.00           C  
HETATM   18  O3  UNL     1       3.608   0.865   1.220  1.00  0.00           O  
HETATM   19  C13 UNL     1       1.586   0.734   0.421  1.00  0.00           C  
HETATM   20  O4  UNL     1       0.351   1.267  -0.175  1.00  0.00           O  
HETATM   21  C14 UNL     1       1.212   0.108   1.724  1.00  0.00           C  
HETATM   22  C15 UNL     1       2.315  -0.774   2.237  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.760   1.111   2.730  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.024  -0.815   1.472  1.00  0.00           C  
HETATM   25  O5  UNL     1      -1.105  -0.099   0.973  1.00  0.00           O  
HETATM   26  P1  UNL     1      -2.405  -1.145   0.660  1.00  0.00           P  
HETATM   27  O6  UNL     1      -2.049  -2.587   0.909  1.00  0.00           O  
HETATM   28  O7  UNL     1      -2.800  -0.989  -0.981  1.00  0.00           O  
HETATM   29  O8  UNL     1      -3.782  -0.768   1.534  1.00  0.00           O  
HETATM   30  P2  UNL     1      -4.161   0.882   1.406  1.00  0.00           P  
HETATM   31  O9  UNL     1      -4.354   1.420   2.802  1.00  0.00           O  
HETATM   32  O10 UNL     1      -2.787   1.666   0.781  1.00  0.00           O  
HETATM   33  O11 UNL     1      -5.519   1.188   0.500  1.00  0.00           O  
HETATM   34  C18 UNL     1      -6.190   0.062   0.038  1.00  0.00           C  
HETATM   35  C19 UNL     1      -7.364   0.451  -0.796  1.00  0.00           C  
HETATM   36  O12 UNL     1      -8.100  -0.614  -1.275  1.00  0.00           O  
HETATM   37  C20 UNL     1      -9.260  -0.066  -1.829  1.00  0.00           C  
HETATM   38  N3  UNL     1     -10.367  -0.976  -1.614  1.00  0.00           N  
HETATM   39  C21 UNL     1     -11.670  -0.680  -1.575  1.00  0.00           C  
HETATM   40  N4  UNL     1     -12.415  -1.794  -1.349  1.00  0.00           N  
HETATM   41  C22 UNL     1     -11.571  -2.827  -1.243  1.00  0.00           C  
HETATM   42  C23 UNL     1     -11.779  -4.180  -1.017  1.00  0.00           C  
HETATM   43  N5  UNL     1     -13.060  -4.735  -0.838  1.00  0.00           N  
HETATM   44  N6  UNL     1     -10.682  -4.966  -0.967  1.00  0.00           N  
HETATM   45  C24 UNL     1      -9.452  -4.426  -1.131  1.00  0.00           C  
HETATM   46  N7  UNL     1      -9.241  -3.129  -1.349  1.00  0.00           N  
HETATM   47  C25 UNL     1     -10.313  -2.310  -1.407  1.00  0.00           C  
HETATM   48  C26 UNL     1      -9.504   1.264  -1.173  1.00  0.00           C  
HETATM   49  O13 UNL     1      -9.224   2.260  -2.106  1.00  0.00           O  
HETATM   50  C27 UNL     1      -8.421   1.258  -0.080  1.00  0.00           C  
HETATM   51  O14 UNL     1      -7.992   2.562   0.170  1.00  0.00           O  
HETATM   52  P3  UNL     1      -8.415   2.956   1.759  1.00  0.00           P  
HETATM   53  O15 UNL     1      -7.267   3.619   2.502  1.00  0.00           O  
HETATM   54  O16 UNL     1      -9.737   4.006   1.795  1.00  0.00           O  
HETATM   55  O17 UNL     1      -8.830   1.546   2.603  1.00  0.00           O  
HETATM   56  H1  UNL     1      13.891  -0.721   0.150  1.00  0.00           H  
HETATM   57  H2  UNL     1      14.741  -0.508   1.691  1.00  0.00           H  
HETATM   58  H3  UNL     1      13.290   0.469   1.397  1.00  0.00           H  
HETATM   59  H4  UNL     1      13.556  -2.199   2.573  1.00  0.00           H  
HETATM   60  H5  UNL     1      12.192  -1.095   2.680  1.00  0.00           H  
HETATM   61  H6  UNL     1      12.778  -3.071   0.366  1.00  0.00           H  
HETATM   62  H7  UNL     1      11.573  -3.259   1.635  1.00  0.00           H  
HETATM   63  H8  UNL     1      10.174  -1.432   0.782  1.00  0.00           H  
HETATM   64  H9  UNL     1      10.530  -2.705  -0.430  1.00  0.00           H  
HETATM   65  H10 UNL     1      11.774   0.081  -0.266  1.00  0.00           H  
HETATM   66  H11 UNL     1      12.250  -1.128  -1.511  1.00  0.00           H  
HETATM   67  H12 UNL     1       9.244   0.955  -4.867  1.00  0.00           H  
HETATM   68  H13 UNL     1       9.202   2.538  -3.986  1.00  0.00           H  
HETATM   69  H14 UNL     1       7.620  -0.017  -3.435  1.00  0.00           H  
HETATM   70  H15 UNL     1       7.060   1.571  -3.942  1.00  0.00           H  
HETATM   71  H16 UNL     1       8.328   1.898  -1.319  1.00  0.00           H  
HETATM   72  H17 UNL     1       5.893   0.838   0.621  1.00  0.00           H  
HETATM   73  H18 UNL     1       6.993   2.246   0.433  1.00  0.00           H  
HETATM   74  H19 UNL     1       5.274   3.796  -0.009  1.00  0.00           H  
HETATM   75  H20 UNL     1       4.910   2.834   1.413  1.00  0.00           H  
HETATM   76  H21 UNL     1       3.307   3.158  -0.952  1.00  0.00           H  
HETATM   77  H22 UNL     1       1.675  -0.198  -0.339  1.00  0.00           H  
HETATM   78  H23 UNL     1       0.515   2.201  -0.454  1.00  0.00           H  
HETATM   79  H24 UNL     1       2.996  -0.272   2.928  1.00  0.00           H  
HETATM   80  H25 UNL     1       2.876  -1.200   1.390  1.00  0.00           H  
HETATM   81  H26 UNL     1       1.858  -1.683   2.765  1.00  0.00           H  
HETATM   82  H27 UNL     1      -0.285   1.419   2.440  1.00  0.00           H  
HETATM   83  H28 UNL     1       1.342   2.024   2.760  1.00  0.00           H  
HETATM   84  H29 UNL     1       0.753   0.661   3.752  1.00  0.00           H  
HETATM   85  H30 UNL     1      -0.263  -1.294   2.436  1.00  0.00           H  
HETATM   86  H31 UNL     1       0.337  -1.603   0.788  1.00  0.00           H  
HETATM   87  H32 UNL     1      -3.273  -1.844  -1.237  1.00  0.00           H  
HETATM   88  H33 UNL     1      -2.982   2.597   0.571  1.00  0.00           H  
HETATM   89  H34 UNL     1      -6.418  -0.582   0.885  1.00  0.00           H  
HETATM   90  H35 UNL     1      -5.462  -0.431  -0.676  1.00  0.00           H  
HETATM   91  H36 UNL     1      -7.035   1.084  -1.660  1.00  0.00           H  
HETATM   92  H37 UNL     1      -9.092   0.035  -2.929  1.00  0.00           H  
HETATM   93  H38 UNL     1     -12.097   0.311  -1.709  1.00  0.00           H  
HETATM   94  H39 UNL     1     -13.609  -4.487   0.008  1.00  0.00           H  
HETATM   95  H40 UNL     1     -13.481  -5.389  -1.525  1.00  0.00           H  
HETATM   96  H41 UNL     1      -8.575  -5.067  -1.087  1.00  0.00           H  
HETATM   97  H42 UNL     1     -10.523   1.333  -0.728  1.00  0.00           H  
HETATM   98  H43 UNL     1     -10.017   2.856  -2.246  1.00  0.00           H  
HETATM   99  H44 UNL     1      -8.886   0.757   0.772  1.00  0.00           H  
HETATM  100  H45 UNL     1      -9.886   4.431   0.889  1.00  0.00           H  
HETATM  101  H46 UNL     1      -9.715   1.630   3.014  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6   65   66
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   67   68
CONECT   10   11   69   70
CONECT   11   12   71
CONECT   12   13   13   14
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17   76
CONECT   17   18   18   19
CONECT   19   20   21   77
CONECT   20   78
CONECT   21   22   23   24
CONECT   22   79   80   81
CONECT   23   82   83   84
CONECT   24   25   85   86
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   87
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   88
CONECT   33   34
CONECT   34   35   89   90
CONECT   35   36   50   91
CONECT   36   37
CONECT   37   38   48   92
CONECT   38   39   47
CONECT   39   40   40   93
CONECT   40   41
CONECT   41   42   42   47
CONECT   42   43   44
CONECT   43   94   95
CONECT   44   45   45
CONECT   45   46   96
CONECT   46   47   47
CONECT   48   49   50   97
CONECT   49   98
CONECT   50   51   99
CONECT   51   52
CONECT   52   53   53   54   55
CONECT   54  100
CONECT   55  101
END

HMDB0002845
     RDKit          3D
Hexanoyl-CoA
101103  0  0  0  0  0  0  0  0999 V2000
   13.6977   -0.5573    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8689   -1.5887    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0802   -2.4510    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0194   -1.8718    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4423   -0.8451   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2483   -0.3672   -1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2044   -0.9053   -1.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5836    0.9365   -2.8380 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1933    1.4116   -3.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8413    1.0647   -3.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884    1.4893   -1.9442 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553    1.3687   -1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606    0.9291   -2.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    1.7794    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531    2.7177    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    2.4455   -0.1339 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    1.5626    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    0.8652    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.7344    0.4215 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3506    1.2672   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.1083    1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148   -0.7736    2.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    1.1112    2.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -0.8153    1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047   -0.0989    0.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   -1.1447    0.6602 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0488   -2.5874    0.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -0.9894   -0.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -0.7685    1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    0.8819    1.4057 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3541    1.4203    2.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866    1.6655    0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190    1.1882    0.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905    0.0624    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641    0.4508   -0.7955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1000   -0.6137   -1.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2599   -0.0658   -1.8292 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3671   -0.9759   -1.6137 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6703   -0.6796   -1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4148   -1.7937   -1.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5708   -2.8265   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7788   -4.1798   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0597   -4.7347   -0.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6819   -4.9661   -0.9667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4522   -4.4264   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2406   -3.1289   -1.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3129   -2.3096   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5037    1.2636   -1.1729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2238    2.2604   -2.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4213    1.2578   -0.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9919    2.5619    0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4150    2.9564    1.7585 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.2672    3.6191    2.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7370    4.0059    1.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8297    1.5465    2.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8909   -0.7211    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7406   -0.5083    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2896    0.4686    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5560   -2.1989    2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1918   -1.0954    2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7780   -3.0711    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5733   -3.2592    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1740   -1.4325    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5297   -2.7051   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7745    0.0811   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502   -1.1284   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2438    0.9553   -4.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2023    2.5383   -3.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6196   -0.0167   -3.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602    1.5709   -3.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283    1.8975   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    0.8382    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    2.2461    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738    3.7961   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    2.8341    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    3.1578   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753   -0.1979   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    2.2007   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -0.2725    2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -1.2001    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579   -1.6830    2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    1.4191    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425    2.0240    2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535    0.6607    3.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -1.2936    2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372   -1.6031    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726   -1.8444   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819    2.5971    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4179   -0.5825    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4616   -0.4314   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0348    1.0840   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0916    0.0349   -2.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0972    0.3105   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6093   -4.4865    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4813   -5.3893   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5751   -5.0674   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5227    1.3329   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0169    2.8557   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8860    0.7566    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8857    4.4306    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7154    1.6297    3.0143 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  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
  4 64  1  0
  5 65  1  0
  5 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 11 71  1  0
 14 72  1  0
 14 73  1  0
 15 74  1  0
 15 75  1  0
 16 76  1  0
 19 77  1  6
 20 78  1  0
 22 79  1  0
 22 80  1  0
 22 81  1  0
 23 82  1  0
 23 83  1  0
 23 84  1  0
 24 85  1  0
 24 86  1  0
 28 87  1  0
 32 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  6
 37 92  1  6
 39 93  1  0
 43 94  1  0
 43 95  1  0
 45 96  1  0
 48 97  1  1
 49 98  1  0
 50 99  1  1
 54100  1  0
 55101  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Caproyl-CoA	ChEBI
Caproyl-coenzyme A	ChEBI
coenzyme A, S-Hexanoate	ChEBI
Hexanoyl-coenzyme A	ChEBI
N-Hexanoyl-CoA	ChEBI
N-Hexanoyl-coenzyme A	ChEBI
S-Hexanoyl-CoA	ChEBI
S-Hexanoyl-coenzym-a	ChEBI
S-Hexanoyl-coenzyme A	ChEBI
coenzyme A, S-Hexanoic acid	Generator
CoA(6:0)	HMDB

Chemical Formula

C₂₇H₄₆N₇O₁₇P₃S

Average Molecular Weight

865.677

Monoisotopic Molecular Weight

865.188373307

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(hexanoylsulfanyl)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

hexanoyl-coa

CAS Registry Number

5060-32-2

SMILES

CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](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/C27H46N7O17P3S/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/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1

InChI Key

OEXFMSFODMQEPE-HDRQGHTBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2,3,4-saturated fatty acyl 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

medium-chain fatty acyl-CoA (CHEBI:27540 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0002845)
Membrane (HMDB: HMDB0002845)

Source

Exogenous

Exogenous (HMDB: HMDB0002845)

Food

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)

Endogenous

Endogenous (HMDB: HMDB0002845)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Mitochondrial Beta-Oxidation of Short Chain Saturated Fatty Acids (HMDB: HMDB0002845)
Fatty Acid Metabolism (HMDB: HMDB0002845)
Mitochondrial Beta-Oxidation of Medium Chain Saturated Fatty Acids (HMDB: HMDB0002845)
Fatty Acid Elongation In Mitochondria (HMDB: HMDB0002845)
Fatty Acid Oxidation (Hexanoate) (PathBank: SMP0121348)
Fatty Acid Metabolism (PathBank: SMP0002361)
Fatty Acid Elongation In Mitochondria (PathBank: SMP0002368)
Fatty Acid Elongation (PathBank: SMP0121069)
Fatty Acid Oxidation (Octanoate) (PathBank: SMP0121351)
Fatty Acid Elongation In Mitochondria (PathBank: SMP0063612)

Disease pathway

Short-chain 3-hydroxyacyl-CoA dehydrogenase deficiency (SCHAD) (PathBank: SMP0120632)

Role

Biological role

Human metabolite (HMDB: HMDB0002845)

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.67 g/L	ALOGPS
logP	0.07	ALOGPS
logP	-3.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	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	24	ChemAxon
Refractivity	190.64 m³·mol⁻¹	ChemAxon
Polarizability	80.88 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]+	211.848	30932474
DeepCCS	[M-H]-	210.195	30932474
DeepCCS	[M-2H]-	244.229	30932474
DeepCCS	[M+Na]+	218.881	30932474
AllCCS	[M+H]+	261.4	32859911
AllCCS	[M+H-H2O]+	261.9	32859911
AllCCS	[M+NH4]+	260.9	32859911
AllCCS	[M+Na]+	260.8	32859911
AllCCS	[M-H]-	257.1	32859911
AllCCS	[M+Na-2H]-	261.6	32859911
AllCCS	[M+HCOO]-	266.5	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.	3.92 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6102 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.41 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	486.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1519.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	156.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	117.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	94.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	388.7 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	467.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	934.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	707.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	406.5 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	720.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	244.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	226.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	441.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	269.2 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	328.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexanoyl-CoA	CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](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	5733.5	Standard polar	33892256
Hexanoyl-CoA	CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](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	4500.5	Standard non polar	33892256
Hexanoyl-CoA	CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](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	6571.3	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 - Hexanoyl-CoA 10V, Positive-QTOF	splash10-000j-1931000110-940fe882d4b8cefb1914	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanoyl-CoA 20V, Positive-QTOF	splash10-0079-1921000000-de60fcd8bc6f0c9bf08d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanoyl-CoA 40V, Positive-QTOF	splash10-0079-1910000000-29936f42a08315dcc8ff	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanoyl-CoA 10V, Negative-QTOF	splash10-01rt-7911042450-6db5d278813c82f99785	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanoyl-CoA 20V, Negative-QTOF	splash10-001i-4901110010-64b9e09e0fd795b938c8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanoyl-CoA 40V, Negative-QTOF	splash10-056r-8900100000-f1097e6a0dd8990fbfb7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanoyl-CoA 10V, Negative-QTOF	splash10-03di-0000000090-5cc3f6bd431e230faf4a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanoyl-CoA 20V, Negative-QTOF	splash10-03gj-9600204660-0d998b9d3d0254c489f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanoyl-CoA 40V, Negative-QTOF	splash10-00p0-7104802930-08e206f3a7fa95fa94d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanoyl-CoA 10V, Positive-QTOF	splash10-014i-0000000190-fde2b5c220974cde750c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanoyl-CoA 20V, Positive-QTOF	splash10-000i-1901001680-96f2a80cee26fb36881b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanoyl-CoA 40V, Positive-QTOF	splash10-0a4i-0119000000-74dda344be4f5c2e3b01	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB02563

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023074

KNApSAcK ID

Not Available

Chemspider ID

395736

KEGG Compound ID

C05270

BioCyc ID

HEXANOYL-COA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

459

PubChem Compound

449118

PDB ID

Not Available

ChEBI ID

27540

Food Biomarker Ontology

Not Available

VMH ID

HXCOA

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Pullman, Maynard E. Convenient and versatile method for the purification of CoA thiol esters. Analytical Biochemistry (1973), 54(1), 188-98.

Material Safety Data Sheet (MSDS)

Not Available

General References

Dugan RE, Schmidt MJ, Hoganson GE, Steele J, Gilles BA, Shug AL: High-performance liquid chromatography of coenzyme A esters formed by transesterification of short-chain acylcarnitines: diagnosis of acidemias by urinary analysis. Anal Biochem. 1987 Feb 1;160(2):275-80. [PubMed:3578754 ]

Only showing the first 10 proteins. There are 112 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

Reactions

Hexanoyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxooctanoyl-CoA	details

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

Reactions

Hexanoyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxooctanoyl-CoA	details

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

Reactions

Hexanoyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxooctanoyl-CoA	details

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 112 proteins in total.

Show all enzymes and transporters

Showing metabocard for Hexanoyl-CoA (HMDB0002845)

MOL for HMDB0002845 (Hexanoyl-CoA)

3D MOL for HMDB0002845 (Hexanoyl-CoA)

3D SDF for HMDB0002845 (Hexanoyl-CoA)

3D-SDF for HMDB0002845 (Hexanoyl-CoA)

PDB for HMDB0002845 (Hexanoyl-CoA)

3D PDB for HMDB0002845 (Hexanoyl-CoA)

SMILES for HMDB0002845 (Hexanoyl-CoA)

INCHI for HMDB0002845 (Hexanoyl-CoA)

Structure for HMDB0002845 (Hexanoyl-CoA)

3D Structure for HMDB0002845 (Hexanoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions

Transporters