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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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-02-03 11:14:50 UTC

Update Date

2022-03-07 02:51:12 UTC

HMDB ID

HMDB0011660

Secondary Accession Numbers

HMDB11660

Metabolite Identification

Common Name

2-Methylhexanoyl-CoA

Description

2-Methylhexanoyl-CoA, also known as 2-methylcaproyl-CoA, 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. Thus, 2-methylhexanoyl-CoA is considered to be a fatty ester lipid molecule. 2-Methylhexanoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv0541 02241201492D          

 56 58  0  0  1  0            999 V2000
   22.7535   -8.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7535   -9.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9822   -7.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9822   -7.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5107  -10.2426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6823  -10.2426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7535   -6.8862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2248   -7.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0822   -9.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4538   -9.4857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2967   -6.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2824   -8.3288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2110  -10.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6682   -7.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7254   -9.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6682   -7.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3826   -8.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9820  -10.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2967   -5.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4968  -11.2995    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.7827  -10.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4968  -12.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0969  -10.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6684   -8.9144    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9400   -8.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6684   -9.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2685   -8.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2259   -8.9144    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5117   -8.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2259   -9.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8260   -8.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6562   -8.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3847   -8.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0845   -8.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7987   -8.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5128   -8.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2269   -8.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9411   -8.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6695   -8.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3836   -8.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0835   -8.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7976   -8.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4976   -7.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8835   -7.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3836   -9.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6695   -7.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7987   -7.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9421   -8.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264   -8.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5122   -8.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578   -8.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0999   -8.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375   -8.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393   -8.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247   -9.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139   -7.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 49  2  0  0  0  0
 56 50  1  0  0  0  0
M  END

HMDB0011660
     RDKit          3D
2-Methylhexanoyl-CoA
104106  0  0  0  0  0  0  0  0999 V2000
   11.1971    2.9921    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4549    1.7431    2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0088    0.5170    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7423    0.3875    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2512   -0.8574   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5230   -2.0964    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9748   -0.9569   -1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1942   -1.1179   -1.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1641   -0.8545   -3.3383 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4180   -0.5135   -3.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0888    0.8833   -2.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    1.0883   -2.6007 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850    0.3218   -1.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430   -0.5701   -0.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059    0.5627   -1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684   -0.3400   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379   -0.0847   -0.5904 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654   -0.7737    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -1.6511    1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -0.5709    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -1.5674    1.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    0.7773    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    1.8953   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    1.0063    2.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596    0.7557    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -0.2844    1.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -0.3775    1.6559 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5550    0.2707    2.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245    0.4400    0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -1.9883    1.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211   -2.3621    0.3562 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4283   -1.2906   -0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506   -3.8008   -0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1330   -2.5118    0.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7458   -1.2780    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1987   -1.4311    1.3668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8332   -0.2392    1.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0678   -0.2810    0.9748 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6541    1.0000    0.7588 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7524    1.4400    1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0771    2.6643    1.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1968    3.0252    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0923    4.1992   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0433    5.2386   -0.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0845    4.2797   -1.5034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2135    3.2548   -1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3179    2.1102   -0.9488 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3047    1.9778   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7586   -1.0133   -0.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9089   -1.4900   -0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8950   -2.1493    0.2342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7684   -3.0605    0.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5931   -4.6163    0.2262 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.9959   -4.6606   -1.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6584   -5.5032    1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1401   -5.3497    0.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2499    3.9010    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2113    2.8516    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9582    3.0542    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5465    1.6616    2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9185    1.7817    3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9250    0.5386    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2221   -0.3925    2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5124    1.2718   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8573    0.3078    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1567   -0.7725   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5295   -2.0370    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4293   -2.9874   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7716   -2.1591    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9081   -1.2459   -2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9411   -0.7149   -4.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6109    1.1656   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4781    1.5763   -3.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065    1.8201   -3.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    0.3814   -2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498    1.6339   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -1.4033   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -0.0804    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.6295   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -0.7587   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936   -1.4370    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515    1.6187   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617    2.7792    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    2.2460    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    0.3105    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055    2.0296    2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621    1.0351    2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328    0.4930   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    1.7204    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    1.3373    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -4.5990    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6333   -0.6187    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2039   -0.7885    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2032   -2.0744    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7137   -0.9564    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3185    0.8918    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5214    5.7386   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2993    5.5417    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4306    3.4180   -2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1138   -0.4269   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6522   -2.0040   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2238   -2.5712   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2044   -6.2583    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8434   -4.6378    0.2285 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 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  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 53 56  1  0
 51 36  1  0
 48 39  1  0
 48 42  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  0
  6 67  1  0
  6 68  1  0
  6 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 15 75  1  0
 15 76  1  0
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 16 78  1  0
 17 79  1  0
 20 80  1  0
 21 81  1  0
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 25 88  1  0
 25 89  1  0
 29 90  1  0
 33 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  1
 38 95  1  1
 40 96  1  0
 44 97  1  0
 44 98  1  0
 46 99  1  0
 49100  1  6
 50101  1  0
 51102  1  6
 55103  1  0
 56104  1  0
M  END


  Mrv0541 02241201492D          

 56 58  0  0  1  0            999 V2000
   22.7535   -8.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7535   -9.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9822   -7.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9822   -7.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5107  -10.2426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6823  -10.2426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7535   -6.8862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2248   -7.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0822   -9.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4538   -9.4857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2967   -6.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2824   -8.3288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2110  -10.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6682   -7.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7254   -9.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6682   -7.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3826   -8.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9820  -10.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2967   -5.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4968  -11.2995    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.7827  -10.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4968  -12.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0969  -10.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6684   -8.9144    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9400   -8.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6684   -9.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2685   -8.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2259   -8.9144    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5117   -8.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2259   -9.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8260   -8.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6562   -8.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3847   -8.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0845   -8.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7987   -8.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5128   -8.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2269   -8.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9411   -8.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6695   -8.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3836   -8.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0835   -8.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7976   -8.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4976   -7.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8835   -7.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3836   -9.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6695   -7.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7987   -7.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9421   -8.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264   -8.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5122   -8.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578   -8.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0999   -8.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375   -8.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393   -8.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247   -9.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139   -7.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 49  2  0  0  0  0
 56 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011660

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(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/C28H48N7O17P3S/c1-5-6-7-16(2)27(40)56-11-10-30-18(36)8-9-31-25(39)22(38)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,5-13H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t16?,17-,20-,21-,22?,26-/m1/s1

> <INCHI_KEY>
QZBBWKARTWOCMU-BEMBNQBDSA-N

> <FORMULA>
C28H48N7O17P3S

> <MOLECULAR_WEIGHT>
879.704

> <EXACT_MASS>
879.204023371

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
80.56270636635577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-4.39798274963302

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617844

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
195.21240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011660
     RDKit          3D
2-Methylhexanoyl-CoA
104106  0  0  0  0  0  0  0  0999 V2000
   11.1971    2.9921    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4549    1.7431    2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0088    0.5170    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7423    0.3875    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2512   -0.8574   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5230   -2.0964    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9748   -0.9569   -1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1942   -1.1179   -1.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1641   -0.8545   -3.3383 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4180   -0.5135   -3.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0888    0.8833   -2.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    1.0883   -2.6007 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850    0.3218   -1.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430   -0.5701   -0.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059    0.5627   -1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684   -0.3400   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379   -0.0847   -0.5904 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654   -0.7737    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -1.6511    1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -0.5709    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -1.5674    1.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    0.7773    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    1.8953   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    1.0063    2.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596    0.7557    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -0.2844    1.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -0.3775    1.6559 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5550    0.2707    2.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245    0.4400    0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -1.9883    1.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211   -2.3621    0.3562 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4283   -1.2906   -0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506   -3.8008   -0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1330   -2.5118    0.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7458   -1.2780    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1987   -1.4311    1.3668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8332   -0.2392    1.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0678   -0.2810    0.9748 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6541    1.0000    0.7588 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7524    1.4400    1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0771    2.6643    1.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1968    3.0252    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0923    4.1992   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0433    5.2386   -0.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0845    4.2797   -1.5034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2135    3.2548   -1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3179    2.1102   -0.9488 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3047    1.9778   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7586   -1.0133   -0.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9089   -1.4900   -0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8950   -2.1493    0.2342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7684   -3.0605    0.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5931   -4.6163    0.2262 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.9959   -4.6606   -1.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6584   -5.5032    1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1401   -5.3497    0.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2499    3.9010    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2113    2.8516    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9582    3.0542    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5465    1.6616    2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9185    1.7817    3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9250    0.5386    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2221   -0.3925    2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5124    1.2718   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8573    0.3078    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1567   -0.7725   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5295   -2.0370    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4293   -2.9874   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7716   -2.1591    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9081   -1.2459   -2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9411   -0.7149   -4.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6109    1.1656   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4781    1.5763   -3.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065    1.8201   -3.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    0.3814   -2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498    1.6339   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -1.4033   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -0.0804    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.6295   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -0.7587   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936   -1.4370    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515    1.6187   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617    2.7792    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    2.2460    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    0.3105    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055    2.0296    2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621    1.0351    2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328    0.4930   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    1.7204    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    1.3373    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -4.5990    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6333   -0.6187    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2039   -0.7885    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2032   -2.0744    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7137   -0.9564    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3185    0.8918    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5214    5.7386   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2993    5.5417    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4306    3.4180   -2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1138   -0.4269   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6522   -2.0040   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2238   -2.5712   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2044   -6.2583    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8434   -4.6378    0.2285 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
  5  7  1  0
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  7  9  1  0
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 51102  1  6
 55103  1  0
 56104  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      42.473 -15.254   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      42.473 -17.733   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.033 -14.827   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.033 -13.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.020 -19.120   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.474 -19.120   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      42.473 -12.854   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      43.353 -14.027   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      41.220 -16.827   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      40.047 -17.707   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.754 -12.561   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      39.727 -15.547   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      39.594 -20.319   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      38.581 -13.281   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      38.687 -17.253   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.581 -14.774   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      38.048 -15.867   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      42.900 -20.373   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      39.754 -11.041   0.000  0.00  0.00           N+0
HETATM   20  P   UNK     0      38.261 -21.092   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      36.928 -20.319   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      38.261 -22.639   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      37.514 -19.759   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      36.714 -16.640   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      35.355 -15.867   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      36.714 -18.187   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      35.968 -15.307   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      34.022 -16.640   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      32.689 -15.867   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      34.022 -18.187   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      33.275 -15.307   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.025 -16.640   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.385 -15.867   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      20.691 -16.640   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      22.024 -15.867   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.357 -16.640   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.690 -15.867   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      26.023 -16.640   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      27.383 -15.867   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.716 -16.640   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.023 -15.867   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      31.356 -16.640   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.796 -14.534   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.649 -14.374   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      28.716 -18.187   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      27.383 -14.347   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      22.024 -14.347   0.000  0.00  0.00           O+0
HETATM   48  S   UNK     0      16.692 -15.867   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      15.356 -16.635   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.023 -15.862   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.801 -16.625   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.386 -16.014   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.150 -16.637   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.847 -15.915   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      15.353 -18.176   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      14.026 -14.321   0.000  0.00  0.00           C+0
CONECT    1    2    3    8                                                  
CONECT    2    1    5    9                                                  
CONECT    3    1    4   12                                                  
CONECT    4    3   11    7                                                  
CONECT    5    2    6   18                                                  
CONECT    6    5   13   10                                                  
CONECT    7    4    8                                                       
CONECT    8    1    7                                                       
CONECT    9    2   10                                                       
CONECT   10    6    9   15                                                  
CONECT   11    4   19   14                                                  
CONECT   12    3   16                                                       
CONECT   13    6   20                                                       
CONECT   14   11   16                                                       
CONECT   15   10   17                                                       
CONECT   16   12   14                                                       
CONECT   17   15   24                                                       
CONECT   18    5                                                            
CONECT   19   11                                                            
CONECT   20   13   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   17   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   42                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   33   48                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43   44                                             
CONECT   42   29   41                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   35                                                            
CONECT   48   32   49                                                       
CONECT   49   48   50   55                                                  
CONECT   50   49   51   56                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   49                                                            
CONECT   56   50                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

COMPND    HMDB0011660
HETATM    1  C1  UNL     1      11.197   2.992   1.502  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.455   1.743   2.297  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.009   0.517   1.531  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.742   0.387   0.220  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.251  -0.857  -0.493  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.523  -2.096   0.370  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.975  -0.957  -1.782  1.00  0.00           C  
HETATM    8  O1  UNL     1      13.194  -1.118  -1.695  1.00  0.00           O  
HETATM    9  S1  UNL     1      11.164  -0.855  -3.338  1.00  0.00           S  
HETATM   10  C8  UNL     1       9.418  -0.514  -3.180  1.00  0.00           C  
HETATM   11  C9  UNL     1       9.089   0.883  -2.711  1.00  0.00           C  
HETATM   12  N1  UNL     1       7.660   1.088  -2.601  1.00  0.00           N  
HETATM   13  C10 UNL     1       6.885   0.322  -1.720  1.00  0.00           C  
HETATM   14  O2  UNL     1       7.343  -0.570  -0.974  1.00  0.00           O  
HETATM   15  C11 UNL     1       5.406   0.563  -1.645  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.768  -0.340  -0.628  1.00  0.00           C  
HETATM   17  N2  UNL     1       3.338  -0.085  -0.590  1.00  0.00           N  
HETATM   18  C13 UNL     1       2.465  -0.774   0.272  1.00  0.00           C  
HETATM   19  O3  UNL     1       3.024  -1.651   1.025  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.017  -0.571   0.367  1.00  0.00           C  
HETATM   21  O4  UNL     1       0.470  -1.567   1.217  1.00  0.00           O  
HETATM   22  C15 UNL     1       0.577   0.777   0.850  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.029   1.895  -0.030  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.934   1.006   2.306  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.960   0.756   0.802  1.00  0.00           C  
HETATM   26  O5  UNL     1      -1.333  -0.284   1.655  1.00  0.00           O  
HETATM   27  P1  UNL     1      -3.022  -0.378   1.656  1.00  0.00           P  
HETATM   28  O6  UNL     1      -3.555   0.271   2.919  1.00  0.00           O  
HETATM   29  O7  UNL     1      -3.625   0.440   0.305  1.00  0.00           O  
HETATM   30  O8  UNL     1      -3.538  -1.988   1.672  1.00  0.00           O  
HETATM   31  P2  UNL     1      -4.521  -2.362   0.356  1.00  0.00           P  
HETATM   32  O9  UNL     1      -4.428  -1.291  -0.726  1.00  0.00           O  
HETATM   33  O10 UNL     1      -3.951  -3.801  -0.327  1.00  0.00           O  
HETATM   34  O11 UNL     1      -6.133  -2.512   0.782  1.00  0.00           O  
HETATM   35  C19 UNL     1      -6.746  -1.278   0.982  1.00  0.00           C  
HETATM   36  C20 UNL     1      -8.199  -1.431   1.367  1.00  0.00           C  
HETATM   37  O12 UNL     1      -8.833  -0.239   1.572  1.00  0.00           O  
HETATM   38  C21 UNL     1     -10.068  -0.281   0.975  1.00  0.00           C  
HETATM   39  N3  UNL     1     -10.654   1.000   0.759  1.00  0.00           N  
HETATM   40  C22 UNL     1     -11.752   1.440   1.423  1.00  0.00           C  
HETATM   41  N4  UNL     1     -12.077   2.664   1.021  1.00  0.00           N  
HETATM   42  C23 UNL     1     -11.197   3.025   0.099  1.00  0.00           C  
HETATM   43  C24 UNL     1     -11.092   4.199  -0.629  1.00  0.00           C  
HETATM   44  N5  UNL     1     -12.043   5.239  -0.414  1.00  0.00           N  
HETATM   45  N6  UNL     1     -10.085   4.280  -1.503  1.00  0.00           N  
HETATM   46  C25 UNL     1      -9.214   3.255  -1.660  1.00  0.00           C  
HETATM   47  N7  UNL     1      -9.318   2.110  -0.949  1.00  0.00           N  
HETATM   48  C26 UNL     1     -10.305   1.978  -0.063  1.00  0.00           C  
HETATM   49  C27 UNL     1      -9.759  -1.013  -0.333  1.00  0.00           C  
HETATM   50  O13 UNL     1     -10.909  -1.490  -0.927  1.00  0.00           O  
HETATM   51  C28 UNL     1      -8.895  -2.149   0.234  1.00  0.00           C  
HETATM   52  O14 UNL     1      -9.768  -3.060   0.809  1.00  0.00           O  
HETATM   53  P3  UNL     1      -9.593  -4.616   0.226  1.00  0.00           P  
HETATM   54  O15 UNL     1      -8.996  -4.661  -1.153  1.00  0.00           O  
HETATM   55  O16 UNL     1      -8.658  -5.503   1.324  1.00  0.00           O  
HETATM   56  O17 UNL     1     -11.140  -5.350   0.225  1.00  0.00           O  
HETATM   57  H1  UNL     1      11.250   3.901   2.102  1.00  0.00           H  
HETATM   58  H2  UNL     1      10.211   2.852   0.993  1.00  0.00           H  
HETATM   59  H3  UNL     1      11.958   3.054   0.687  1.00  0.00           H  
HETATM   60  H4  UNL     1      12.546   1.662   2.486  1.00  0.00           H  
HETATM   61  H5  UNL     1      10.918   1.782   3.250  1.00  0.00           H  
HETATM   62  H6  UNL     1       9.925   0.539   1.352  1.00  0.00           H  
HETATM   63  H7  UNL     1      11.222  -0.392   2.114  1.00  0.00           H  
HETATM   64  H8  UNL     1      11.512   1.272  -0.397  1.00  0.00           H  
HETATM   65  H9  UNL     1      12.857   0.308   0.390  1.00  0.00           H  
HETATM   66  H10 UNL     1      10.157  -0.773  -0.611  1.00  0.00           H  
HETATM   67  H11 UNL     1      12.529  -2.037   0.808  1.00  0.00           H  
HETATM   68  H12 UNL     1      11.429  -2.987  -0.304  1.00  0.00           H  
HETATM   69  H13 UNL     1      10.772  -2.159   1.179  1.00  0.00           H  
HETATM   70  H14 UNL     1       8.908  -1.246  -2.501  1.00  0.00           H  
HETATM   71  H15 UNL     1       8.941  -0.715  -4.180  1.00  0.00           H  
HETATM   72  H16 UNL     1       9.611   1.166  -1.798  1.00  0.00           H  
HETATM   73  H17 UNL     1       9.478   1.576  -3.521  1.00  0.00           H  
HETATM   74  H18 UNL     1       7.206   1.820  -3.189  1.00  0.00           H  
HETATM   75  H19 UNL     1       4.993   0.381  -2.666  1.00  0.00           H  
HETATM   76  H20 UNL     1       5.250   1.634  -1.420  1.00  0.00           H  
HETATM   77  H21 UNL     1       4.949  -1.403  -0.815  1.00  0.00           H  
HETATM   78  H22 UNL     1       5.228  -0.080   0.362  1.00  0.00           H  
HETATM   79  H23 UNL     1       2.968   0.629  -1.240  1.00  0.00           H  
HETATM   80  H24 UNL     1       0.553  -0.759  -0.620  1.00  0.00           H  
HETATM   81  H25 UNL     1       0.794  -1.437   2.141  1.00  0.00           H  
HETATM   82  H26 UNL     1       0.851   1.619  -1.081  1.00  0.00           H  
HETATM   83  H27 UNL     1       0.362   2.779   0.178  1.00  0.00           H  
HETATM   84  H28 UNL     1       2.052   2.246   0.201  1.00  0.00           H  
HETATM   85  H29 UNL     1       1.695   0.310   2.684  1.00  0.00           H  
HETATM   86  H30 UNL     1       1.406   2.030   2.375  1.00  0.00           H  
HETATM   87  H31 UNL     1       0.062   1.035   2.965  1.00  0.00           H  
HETATM   88  H32 UNL     1      -1.233   0.493  -0.260  1.00  0.00           H  
HETATM   89  H33 UNL     1      -1.384   1.720   1.098  1.00  0.00           H  
HETATM   90  H34 UNL     1      -3.896   1.337   0.604  1.00  0.00           H  
HETATM   91  H35 UNL     1      -4.288  -4.599   0.111  1.00  0.00           H  
HETATM   92  H36 UNL     1      -6.633  -0.619   0.079  1.00  0.00           H  
HETATM   93  H37 UNL     1      -6.204  -0.788   1.813  1.00  0.00           H  
HETATM   94  H38 UNL     1      -8.203  -2.074   2.289  1.00  0.00           H  
HETATM   95  H39 UNL     1     -10.714  -0.956   1.555  1.00  0.00           H  
HETATM   96  H40 UNL     1     -12.319   0.892   2.189  1.00  0.00           H  
HETATM   97  H41 UNL     1     -12.521   5.739  -1.191  1.00  0.00           H  
HETATM   98  H42 UNL     1     -12.299   5.542   0.552  1.00  0.00           H  
HETATM   99  H43 UNL     1      -8.431   3.418  -2.394  1.00  0.00           H  
HETATM  100  H44 UNL     1      -9.114  -0.427  -0.988  1.00  0.00           H  
HETATM  101  H45 UNL     1     -10.652  -2.004  -1.717  1.00  0.00           H  
HETATM  102  H46 UNL     1      -8.224  -2.571  -0.510  1.00  0.00           H  
HETATM  103  H47 UNL     1      -8.204  -6.258   0.875  1.00  0.00           H  
HETATM  104  H48 UNL     1     -11.843  -4.638   0.228  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   62   63
CONECT    4    5   64   65
CONECT    5    6    7   66
CONECT    6   67   68   69
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   74
CONECT   13   14   14   15
CONECT   15   16   75   76
CONECT   16   17   77   78
CONECT   17   18   79
CONECT   18   19   19   20
CONECT   20   21   22   80
CONECT   21   81
CONECT   22   23   24   25
CONECT   23   82   83   84
CONECT   24   85   86   87
CONECT   25   26   88   89
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   90
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   91
CONECT   34   35
CONECT   35   36   92   93
CONECT   36   37   51   94
CONECT   37   38
CONECT   38   39   49   95
CONECT   39   40   48
CONECT   40   41   41   96
CONECT   41   42
CONECT   42   43   43   48
CONECT   43   44   45
CONECT   44   97   98
CONECT   45   46   46
CONECT   46   47   99
CONECT   47   48   48
CONECT   49   50   51  100
CONECT   50  101
CONECT   51   52  102
CONECT   52   53
CONECT   53   54   54   55   56
CONECT   55  103
CONECT   56  104
END

HMDB0011660
     RDKit          3D
2-Methylhexanoyl-CoA
104106  0  0  0  0  0  0  0  0999 V2000
   11.1971    2.9921    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4549    1.7431    2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0088    0.5170    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7423    0.3875    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2512   -0.8574   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5230   -2.0964    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9748   -0.9569   -1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1942   -1.1179   -1.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1641   -0.8545   -3.3383 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4180   -0.5135   -3.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0888    0.8833   -2.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    1.0883   -2.6007 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850    0.3218   -1.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430   -0.5701   -0.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059    0.5627   -1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684   -0.3400   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379   -0.0847   -0.5904 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654   -0.7737    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -1.6511    1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -0.5709    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -1.5674    1.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    0.7773    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    1.8953   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    1.0063    2.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596    0.7557    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -0.2844    1.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -0.3775    1.6559 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5550    0.2707    2.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245    0.4400    0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -1.9883    1.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211   -2.3621    0.3562 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4283   -1.2906   -0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506   -3.8008   -0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1330   -2.5118    0.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7458   -1.2780    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1987   -1.4311    1.3668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8332   -0.2392    1.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0678   -0.2810    0.9748 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6541    1.0000    0.7588 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7524    1.4400    1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0771    2.6643    1.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1968    3.0252    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0923    4.1992   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0433    5.2386   -0.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0845    4.2797   -1.5034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2135    3.2548   -1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3179    2.1102   -0.9488 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3047    1.9778   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7586   -1.0133   -0.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9089   -1.4900   -0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8950   -2.1493    0.2342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7684   -3.0605    0.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5931   -4.6163    0.2262 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.9959   -4.6606   -1.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6584   -5.5032    1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1401   -5.3497    0.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2499    3.9010    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2113    2.8516    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9582    3.0542    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5465    1.6616    2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9185    1.7817    3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9250    0.5386    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2221   -0.3925    2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5124    1.2718   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8573    0.3078    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1567   -0.7725   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5295   -2.0370    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4293   -2.9874   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7716   -2.1591    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9081   -1.2459   -2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9411   -0.7149   -4.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6109    1.1656   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4781    1.5763   -3.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065    1.8201   -3.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    0.3814   -2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498    1.6339   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -1.4033   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -0.0804    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.6295   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -0.7587   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936   -1.4370    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515    1.6187   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617    2.7792    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    2.2460    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    0.3105    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055    2.0296    2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621    1.0351    2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328    0.4930   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    1.7204    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    1.3373    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -4.5990    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6333   -0.6187    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2039   -0.7885    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2032   -2.0744    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7137   -0.9564    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3185    0.8918    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5214    5.7386   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2993    5.5417    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4306    3.4180   -2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1138   -0.4269   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6522   -2.0040   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2238   -2.5712   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2044   -6.2583    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8434   -4.6378    0.2285 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 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  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 53 56  1  0
 51 36  1  0
 48 39  1  0
 48 42  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  0
  6 67  1  0
  6 68  1  0
  6 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 15 75  1  0
 15 76  1  0
 16 77  1  0
 16 78  1  0
 17 79  1  0
 20 80  1  0
 21 81  1  0
 23 82  1  0
 23 83  1  0
 23 84  1  0
 24 85  1  0
 24 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 29 90  1  0
 33 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  1
 38 95  1  1
 40 96  1  0
 44 97  1  0
 44 98  1  0
 46 99  1  0
 49100  1  6
 50101  1  0
 51102  1  6
 55103  1  0
 56104  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Methylcaproyl-CoA	HMDB
2-Methylcaproyl-coenzyme A	HMDB
2-Methylhexanoyl-coenzyme A	HMDB
alpha-Methylcaproyl-CoA	HMDB
alpha-Methylcaproyl-coenzyme A	HMDB

Chemical Formula

C₂₈H₄₈N₇O₁₇P₃S

Average Molecular Weight

879.704

Monoisotopic Molecular Weight

879.204023371

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylhexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylhexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCC(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/C28H48N7O17P3S/c1-5-6-7-16(2)27(40)56-11-10-30-18(36)8-9-31-25(39)22(38)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,5-13H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t16?,17-,20-,21-,22?,26-/m1/s1

InChI Key

QZBBWKARTWOCMU-BEMBNQBDSA-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0011660)
Cell membrane (HMDB: HMDB0011660)

Biofluid or Excreta

Urine (HMDB: HMDB0011660)

Cellular substructure

Extracellular (HMDB: HMDB0011660)
Membrane (HMDB: HMDB0011660)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0011660)

Source

Endogenous

Endogenous (HMDB: HMDB0011660)

Animal

Animal (HMDB: HMDB0011660)

Exogenous

Food

Food (HMDB: HMDB0011660)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0011660)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0011660)

Cellular process

Cell signaling (HMDB: HMDB0011660)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0011660)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0011660)

Nutrient

Nutrient (HMDB: HMDB0011660)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0011660)

Emulsifier (HMDB: HMDB0011660)

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	3.61 g/L	ALOGPS
logP	0.21	ALOGPS
logP	-4.4	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	24	ChemAxon
Refractivity	195.21 m³·mol⁻¹	ChemAxon
Polarizability	80.56 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]+	198.223	30932474
DeepCCS	[M-H]-	196.568	30932474
DeepCCS	[M-2H]-	230.796	30932474
DeepCCS	[M+Na]+	205.511	30932474
AllCCS	[M+H]+	265.9	32859911
AllCCS	[M+H-H2O]+	266.4	32859911
AllCCS	[M+NH4]+	265.4	32859911
AllCCS	[M+Na]+	265.3	32859911
AllCCS	[M-H]-	258.5	32859911
AllCCS	[M+Na-2H]-	263.2	32859911
AllCCS	[M+HCOO]-	268.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methylhexanoyl-CoA	CCCCC(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	5782.2	Standard polar	33892256
2-Methylhexanoyl-CoA	CCCCC(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	4767.2	Standard non polar	33892256
2-Methylhexanoyl-CoA	CCCCC(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	6529.7	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 - 2-Methylhexanoyl-CoA 10V, Positive-QTOF	splash10-000i-1912000120-fc26ae78019c1a19fcc9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexanoyl-CoA 20V, Positive-QTOF	splash10-000i-0912000000-6d41fd695f7d2eedf8a0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexanoyl-CoA 40V, Positive-QTOF	splash10-000i-1911000000-c87b9f9c31963bb9696b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexanoyl-CoA 10V, Negative-QTOF	splash10-02e9-3911030430-4a54c35bb627ef1c717b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexanoyl-CoA 20V, Negative-QTOF	splash10-001i-4911010000-9a324ddf71cbad66567f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexanoyl-CoA 40V, Negative-QTOF	splash10-0a7i-4900100000-f5c4a1d48e553f673848	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexanoyl-CoA 10V, Positive-QTOF	splash10-001i-0000000090-50278b7a04ead29affee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexanoyl-CoA 20V, Positive-QTOF	splash10-000i-2910003750-7f21f91f4b979fc00d11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexanoyl-CoA 40V, Positive-QTOF	splash10-00di-0029000000-a2dfe5456bb33da4f567	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexanoyl-CoA 10V, Negative-QTOF	splash10-004i-0000000090-baf88e56902e3cd53cb1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexanoyl-CoA 20V, Negative-QTOF	splash10-004i-6800404890-12d36189e7ffd6fb86c8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexanoyl-CoA 40V, Negative-QTOF	splash10-0170-3102502910-46cf3108267d84864a71	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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

FDB028351

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481016

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

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

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

Enzyme Details

6. Short-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: ACADS
Uniprot ID:: P16219
Molecular weight:: 44296.705

Enzyme Details

7. Medium-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: This enzyme is specific for acyl chain lengths of 4 to 16.
Gene Name:: ACADM
Uniprot ID:: P11310
Molecular weight:: 46587.98

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

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 2-Methylhexanoyl-CoA (HMDB0011660)

MOL for HMDB0011660 (2-Methylhexanoyl-CoA)

3D MOL for HMDB0011660 (2-Methylhexanoyl-CoA)

3D SDF for HMDB0011660 (2-Methylhexanoyl-CoA)

3D-SDF for HMDB0011660 (2-Methylhexanoyl-CoA)

PDB for HMDB0011660 (2-Methylhexanoyl-CoA)

3D PDB for HMDB0011660 (2-Methylhexanoyl-CoA)

SMILES for HMDB0011660 (2-Methylhexanoyl-CoA)

INCHI for HMDB0011660 (2-Methylhexanoyl-CoA)

Structure for HMDB0011660 (2-Methylhexanoyl-CoA)

3D Structure for HMDB0011660 (2-Methylhexanoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra

Enzymes

Transporters