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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-13 17:24:17 UTC

Update Date

2022-03-07 02:49:34 UTC

HMDB ID

HMDB0006870

Secondary Accession Numbers

HMDB06870

Metabolite Identification

Common Name

3-Hydroxyisovaleryl-CoA

Description

3-Hydroxyisovaleryl-CoA belongs to the class of organic compounds known as (s)-3-hydroxyacyl coas. These are organic compounds containing a (S)-3-hydroxyl acylated coenzyme A derivative. 3-Hydroxyisovaleryl-CoA is a strong basic compound (based on its pKa).

Structure

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

 
  Mrv0541 02231220542D          
 
 55 57  0  0  1  0            999 V2000
   14.4395  -12.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7022  -12.4677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0418  -12.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7206  -11.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0817  -12.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4723  -13.1832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6915  -12.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0855  -13.5153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870  -11.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4576  -12.4568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6948  -13.1832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9285  -13.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3777  -12.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7754  -13.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7422  -12.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3115  -13.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4178  -13.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0383  -12.2889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7093  -12.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5050  -13.7234    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.4318  -13.2708    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.7567  -13.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4977  -14.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4811  -12.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4318  -14.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208  -12.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6690  -13.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4318  -16.3878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603  -16.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281  -17.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6726  -16.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9720  -15.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6874  -16.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4065  -15.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6874  -17.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6837  -15.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708  -16.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3992  -15.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7862  -15.9316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0671  -17.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5016  -16.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2133  -15.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9287  -16.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6477  -15.9207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9250  -17.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3632  -16.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0785  -15.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7940  -16.3332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.5057  -15.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2211  -16.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5021  -15.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9365  -15.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6625  -16.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9332  -15.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6625  -15.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  6  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 17  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
M  END

HMDB0006870
     RDKit          3D
3-Hydroxyisovaleryl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
   12.9491    0.6127    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091   -0.1931   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1836    0.2374   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9147   -1.5263   -0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0203   -0.2160   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073    1.1132   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0578    2.1532   -0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6452    1.2623   -1.0613 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886   -0.3825   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008   -0.2124   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147    0.6045   -0.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    0.9028    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442    0.4586   -0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    1.7491    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808    1.9693    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    0.7220    1.2353 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -0.1157    2.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    0.2277    3.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -1.3821    2.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -2.3148    3.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -1.9054    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -3.3134    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -2.0510    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -1.1432    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -1.6702   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -0.8771   -0.3092 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5590   -0.6095    1.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547   -1.8969   -1.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    0.5437   -1.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350    0.4956   -2.7402 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0944   -0.9231   -3.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    1.5614   -3.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391    1.0248   -2.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    1.5664   -1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6003    2.0742   -1.5491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5183    1.0952   -1.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3381    0.9105   -0.7079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8473   -0.4184   -0.6046 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0797   -0.8058   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2323   -2.1008   -0.7413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0882   -2.5722   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6740   -3.8352    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6237   -4.8858    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4411   -4.0170    0.6774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5973   -2.9714    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9814   -1.7477    0.3544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2171   -1.5089   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4536    1.2904    0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2109    1.5816    1.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8179    2.5622   -0.1148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7678    3.5522   -0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2638    4.9755    0.6083 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7688    5.1544    0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0856    6.2631   -0.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6753    4.9558    2.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785   -0.0033    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5722    1.4815    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0278    0.9987    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5501   -0.0424   -2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1769   -0.2446   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3450    1.3415   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2774   -1.9305    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5618   -0.6966    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7750   -0.8530   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2711   -1.0140   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1686   -0.8572   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715   -1.1840   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    0.3408   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6087    0.9728    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849    2.7474    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    1.3133    2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    2.5766    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    2.5567    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.4876    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -1.1500    3.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -2.1655    3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -3.7009    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -3.1755    2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -3.9709    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -1.6729    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -3.1166   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -1.5058   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -1.3501    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -0.0707    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -2.7416   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    1.9210   -4.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494    2.3783   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928    0.7836   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6985    2.9176   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1600    1.6788   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8554   -0.1405   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2560   -5.2102    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6909   -5.3697   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937   -3.1567    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6349    0.5908    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8096    1.0655    2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844    2.8236    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0567    6.0831   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3301    4.2400    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  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
  3 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 19 75  1  0
 20 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 28 85  1  0
 32 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  6
 37 90  1  6
 39 91  1  0
 43 92  1  0
 43 93  1  0
 45 94  1  0
 48 95  1  1
 49 96  1  0
 50 97  1  1
 54 98  1  0
 55 99  1  0
M  END

 
  Mrv0541 02231220542D          
 
 55 57  0  0  1  0            999 V2000
   14.4395  -12.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7022  -12.4677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0418  -12.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7206  -11.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0817  -12.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4723  -13.1832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6915  -12.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0855  -13.5153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870  -11.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4576  -12.4568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6948  -13.1832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9285  -13.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3777  -12.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7754  -13.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7422  -12.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3115  -13.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4178  -13.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0383  -12.2889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7093  -12.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5050  -13.7234    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.4318  -13.2708    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.7567  -13.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4977  -14.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4811  -12.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4318  -14.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208  -12.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6690  -13.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4318  -16.3878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603  -16.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281  -17.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6726  -16.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9720  -15.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6874  -16.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4065  -15.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6874  -17.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6837  -15.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708  -16.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3992  -15.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7862  -15.9316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0671  -17.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5016  -16.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2133  -15.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9287  -16.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6477  -15.9207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9250  -17.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3632  -16.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0785  -15.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7940  -16.3332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.5057  -15.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2211  -16.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5021  -15.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9365  -15.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6625  -16.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9332  -15.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6625  -15.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  6  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 17  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006870

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)CC(=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/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20?,24-/m1/s1

> <INCHI_KEY>
PEVZKILCBDEOBT-XBTRWLRFSA-N

> <FORMULA>
C26H44N7O18P3S

> <MOLECULAR_WEIGHT>
867.65

> <EXACT_MASS>
867.167637865

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
78.09358312766983

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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-3-{[2-({2-[(3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-6.858294486633021

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178444

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
187.66660000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006870
     RDKit          3D
3-Hydroxyisovaleryl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
   12.9491    0.6127    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091   -0.1931   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1836    0.2374   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9147   -1.5263   -0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0203   -0.2160   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073    1.1132   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0578    2.1532   -0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6452    1.2623   -1.0613 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886   -0.3825   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008   -0.2124   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147    0.6045   -0.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    0.9028    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442    0.4586   -0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    1.7491    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808    1.9693    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    0.7220    1.2353 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -0.1157    2.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    0.2277    3.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -1.3821    2.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -2.3148    3.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -1.9054    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -3.3134    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -2.0510    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -1.1432    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -1.6702   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -0.8771   -0.3092 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5590   -0.6095    1.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547   -1.8969   -1.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    0.5437   -1.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350    0.4956   -2.7402 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0944   -0.9231   -3.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    1.5614   -3.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391    1.0248   -2.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    1.5664   -1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6003    2.0742   -1.5491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5183    1.0952   -1.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3381    0.9105   -0.7079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8473   -0.4184   -0.6046 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0797   -0.8058   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2323   -2.1008   -0.7413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0882   -2.5722   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6740   -3.8352    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6237   -4.8858    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4411   -4.0170    0.6774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5973   -2.9714    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9814   -1.7477    0.3544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2171   -1.5089   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4536    1.2904    0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2109    1.5816    1.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8179    2.5622   -0.1148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7678    3.5522   -0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2638    4.9755    0.6083 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7688    5.1544    0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0856    6.2631   -0.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6753    4.9558    2.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785   -0.0033    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5722    1.4815    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0278    0.9987    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5501   -0.0424   -2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1769   -0.2446   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3450    1.3415   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2774   -1.9305    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5618   -0.6966    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7750   -0.8530   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2711   -1.0140   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1686   -0.8572   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715   -1.1840   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    0.3408   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6087    0.9728    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849    2.7474    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    1.3133    2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    2.5766    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    2.5567    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.4876    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -1.1500    3.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -2.1655    3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -3.7009    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -3.1755    2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -3.9709    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -1.6729    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -3.1166   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -1.5058   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -1.3501    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -0.0707    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -2.7416   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    1.9210   -4.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494    2.3783   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928    0.7836   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6985    2.9176   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1600    1.6788   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8554   -0.1405   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2560   -5.2102    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6909   -5.3697   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937   -3.1567    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6349    0.5908    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8096    1.0655    2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844    2.8236    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0567    6.0831   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3301    4.2400    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  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
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 19 21  1  0
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 21 24  1  0
 24 25  1  0
 25 26  1  0
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 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
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 37 38  1  0
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 39 40  2  0
 40 41  1  0
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 42 43  1  0
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 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
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  1 56  1  0
  1 57  1  0
  1 58  1  0
  3 59  1  0
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  9 65  1  0
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 32 86  1  0
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 34 88  1  0
 35 89  1  6
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 45 94  1  0
 48 95  1  1
 49 96  1  0
 50 97  1  1
 54 98  1  0
 55 99  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      26.954 -22.905   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      25.577 -23.273   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.078 -23.798   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.478 -21.570   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      24.419 -22.428   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      25.148 -24.609   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.291 -23.021   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      28.160 -25.229   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      28.909 -21.638   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      23.254 -23.253   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.697 -24.609   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      26.000 -25.760   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      30.572 -23.655   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.447 -25.883   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.919 -22.837   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      22.981 -25.631   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      30.647 -25.086   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      31.805 -22.939   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      19.991 -23.757   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      21.476 -25.617   0.000  0.00  0.00           P+0
HETATM   21  P   UNK     0      17.606 -24.772   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      20.079 -25.651   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      21.462 -27.048   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      21.431 -24.070   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      17.606 -27.654   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      17.585 -23.226   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.182 -24.759   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      17.606 -30.591   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      19.153 -30.591   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      17.599 -32.137   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      16.189 -30.591   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      20.481 -29.807   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.816 -30.584   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.159 -29.800   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.816 -32.124   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.810 -29.037   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.399 -30.516   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      23.145 -28.253   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      25.734 -29.739   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      24.392 -32.062   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      27.070 -30.509   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.398 -29.732   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.734 -30.502   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      31.076 -29.719   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      29.727 -32.049   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      32.411 -30.495   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.747 -29.712   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0      35.082 -30.489   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      36.411 -29.705   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      37.746 -30.482   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      36.404 -28.158   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      39.081 -29.698   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      40.437 -30.481   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      39.075 -28.171   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      40.437 -28.916   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10                                                       
CONECT    6    2   11   12                                                  
CONECT    7    3   13    9                                                  
CONECT    8    3   14                                                       
CONECT    9    4    7                                                       
CONECT   10    5   15   11                                                  
CONECT   11    6   16   10                                                  
CONECT   12    6                                                            
CONECT   13    7   17   18                                                  
CONECT   14    8   17                                                       
CONECT   15   10   19                                                       
CONECT   16   11   20                                                       
CONECT   17   13   14                                                       
CONECT   18   13                                                            
CONECT   19   15   21                                                       
CONECT   20   16   22   23   24                                             
CONECT   21   19   25   26   27                                             
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   20                                                            
CONECT   25   21   28                                                       
CONECT   26   21                                                            
CONECT   27   21                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   32                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33   37   38                                                  
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   34   39   40                                                  
CONECT   38   34                                                            
CONECT   39   37   41                                                       
CONECT   40   37                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   46                                                       
CONECT   45   43                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   52                                                       
CONECT   51   49                                                            
CONECT   52   50   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

COMPND    HMDB0006870
HETATM    1  C1  UNL     1      12.949   0.613   0.585  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.509  -0.193  -0.613  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.184   0.237  -1.878  1.00  0.00           C  
HETATM    4  O1  UNL     1      12.915  -1.526  -0.376  1.00  0.00           O  
HETATM    5  C4  UNL     1      11.020  -0.216  -0.743  1.00  0.00           C  
HETATM    6  C5  UNL     1      10.407   1.113  -0.905  1.00  0.00           C  
HETATM    7  O2  UNL     1      11.058   2.153  -0.940  1.00  0.00           O  
HETATM    8  S1  UNL     1       8.645   1.262  -1.061  1.00  0.00           S  
HETATM    9  C6  UNL     1       7.889  -0.383  -0.986  1.00  0.00           C  
HETATM   10  C7  UNL     1       6.401  -0.212  -1.107  1.00  0.00           C  
HETATM   11  N1  UNL     1       5.915   0.604  -0.028  1.00  0.00           N  
HETATM   12  C8  UNL     1       4.532   0.903   0.063  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.744   0.459  -0.788  1.00  0.00           O  
HETATM   14  C9  UNL     1       4.065   1.749   1.190  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.581   1.969   1.158  1.00  0.00           C  
HETATM   16  N2  UNL     1       1.850   0.722   1.235  1.00  0.00           N  
HETATM   17  C11 UNL     1       1.961  -0.116   2.338  1.00  0.00           C  
HETATM   18  O4  UNL     1       2.742   0.228   3.298  1.00  0.00           O  
HETATM   19  C12 UNL     1       1.247  -1.382   2.488  1.00  0.00           C  
HETATM   20  O5  UNL     1       1.974  -2.315   3.222  1.00  0.00           O  
HETATM   21  C13 UNL     1       0.504  -1.905   1.318  1.00  0.00           C  
HETATM   22  C14 UNL     1      -0.050  -3.313   1.764  1.00  0.00           C  
HETATM   23  C15 UNL     1       1.240  -2.051   0.045  1.00  0.00           C  
HETATM   24  C16 UNL     1      -0.823  -1.143   1.097  1.00  0.00           C  
HETATM   25  O6  UNL     1      -1.457  -1.670  -0.023  1.00  0.00           O  
HETATM   26  P1  UNL     1      -2.923  -0.877  -0.309  1.00  0.00           P  
HETATM   27  O7  UNL     1      -3.559  -0.610   1.047  1.00  0.00           O  
HETATM   28  O8  UNL     1      -3.955  -1.897  -1.201  1.00  0.00           O  
HETATM   29  O9  UNL     1      -2.665   0.544  -1.158  1.00  0.00           O  
HETATM   30  P2  UNL     1      -3.235   0.496  -2.740  1.00  0.00           P  
HETATM   31  O10 UNL     1      -3.094  -0.923  -3.239  1.00  0.00           O  
HETATM   32  O11 UNL     1      -2.288   1.561  -3.665  1.00  0.00           O  
HETATM   33  O12 UNL     1      -4.839   1.025  -2.812  1.00  0.00           O  
HETATM   34  C17 UNL     1      -5.170   1.566  -1.594  1.00  0.00           C  
HETATM   35  C18 UNL     1      -6.600   2.074  -1.549  1.00  0.00           C  
HETATM   36  O13 UNL     1      -7.518   1.095  -1.787  1.00  0.00           O  
HETATM   37  C19 UNL     1      -8.338   0.910  -0.708  1.00  0.00           C  
HETATM   38  N3  UNL     1      -8.847  -0.418  -0.605  1.00  0.00           N  
HETATM   39  C20 UNL     1     -10.080  -0.806  -0.965  1.00  0.00           C  
HETATM   40  N4  UNL     1     -10.232  -2.101  -0.741  1.00  0.00           N  
HETATM   41  C21 UNL     1      -9.088  -2.572  -0.227  1.00  0.00           C  
HETATM   42  C22 UNL     1      -8.674  -3.835   0.194  1.00  0.00           C  
HETATM   43  N5  UNL     1      -9.624  -4.886   0.078  1.00  0.00           N  
HETATM   44  N6  UNL     1      -7.441  -4.017   0.677  1.00  0.00           N  
HETATM   45  C23 UNL     1      -6.597  -2.971   0.756  1.00  0.00           C  
HETATM   46  N7  UNL     1      -6.981  -1.748   0.354  1.00  0.00           N  
HETATM   47  C24 UNL     1      -8.217  -1.509  -0.142  1.00  0.00           C  
HETATM   48  C25 UNL     1      -7.454   1.290   0.466  1.00  0.00           C  
HETATM   49  O14 UNL     1      -8.211   1.582   1.597  1.00  0.00           O  
HETATM   50  C26 UNL     1      -6.818   2.562  -0.115  1.00  0.00           C  
HETATM   51  O15 UNL     1      -7.768   3.552  -0.143  1.00  0.00           O  
HETATM   52  P3  UNL     1      -7.264   4.976   0.608  1.00  0.00           P  
HETATM   53  O16 UNL     1      -5.769   5.154   0.409  1.00  0.00           O  
HETATM   54  O17 UNL     1      -8.086   6.263  -0.132  1.00  0.00           O  
HETATM   55  O18 UNL     1      -7.675   4.956   2.237  1.00  0.00           O  
HETATM   56  H1  UNL     1      13.479  -0.003   1.339  1.00  0.00           H  
HETATM   57  H2  UNL     1      13.572   1.482   0.268  1.00  0.00           H  
HETATM   58  H3  UNL     1      12.028   0.999   1.098  1.00  0.00           H  
HETATM   59  H4  UNL     1      12.550  -0.042  -2.734  1.00  0.00           H  
HETATM   60  H5  UNL     1      14.177  -0.245  -1.998  1.00  0.00           H  
HETATM   61  H6  UNL     1      13.345   1.342  -1.921  1.00  0.00           H  
HETATM   62  H7  UNL     1      12.277  -1.930   0.288  1.00  0.00           H  
HETATM   63  H8  UNL     1      10.562  -0.697   0.146  1.00  0.00           H  
HETATM   64  H9  UNL     1      10.775  -0.853  -1.628  1.00  0.00           H  
HETATM   65  H10 UNL     1       8.271  -1.014  -1.829  1.00  0.00           H  
HETATM   66  H11 UNL     1       8.169  -0.857  -0.012  1.00  0.00           H  
HETATM   67  H12 UNL     1       5.871  -1.184  -1.178  1.00  0.00           H  
HETATM   68  H13 UNL     1       6.213   0.341  -2.062  1.00  0.00           H  
HETATM   69  H14 UNL     1       6.609   0.973   0.686  1.00  0.00           H  
HETATM   70  H15 UNL     1       4.585   2.747   1.174  1.00  0.00           H  
HETATM   71  H16 UNL     1       4.354   1.313   2.163  1.00  0.00           H  
HETATM   72  H17 UNL     1       2.302   2.577   0.263  1.00  0.00           H  
HETATM   73  H18 UNL     1       2.305   2.557   2.060  1.00  0.00           H  
HETATM   74  H19 UNL     1       1.269   0.488   0.405  1.00  0.00           H  
HETATM   75  H20 UNL     1       0.356  -1.150   3.252  1.00  0.00           H  
HETATM   76  H21 UNL     1       2.935  -2.165   3.065  1.00  0.00           H  
HETATM   77  H22 UNL     1      -0.628  -3.701   0.900  1.00  0.00           H  
HETATM   78  H23 UNL     1      -0.663  -3.175   2.678  1.00  0.00           H  
HETATM   79  H24 UNL     1       0.789  -3.971   2.014  1.00  0.00           H  
HETATM   80  H25 UNL     1       2.293  -1.673   0.145  1.00  0.00           H  
HETATM   81  H26 UNL     1       1.348  -3.117  -0.291  1.00  0.00           H  
HETATM   82  H27 UNL     1       0.770  -1.506  -0.824  1.00  0.00           H  
HETATM   83  H28 UNL     1      -1.478  -1.350   2.017  1.00  0.00           H  
HETATM   84  H29 UNL     1      -0.721  -0.071   1.079  1.00  0.00           H  
HETATM   85  H30 UNL     1      -3.489  -2.742  -1.380  1.00  0.00           H  
HETATM   86  H31 UNL     1      -2.802   1.921  -4.435  1.00  0.00           H  
HETATM   87  H32 UNL     1      -4.449   2.378  -1.376  1.00  0.00           H  
HETATM   88  H33 UNL     1      -4.993   0.784  -0.828  1.00  0.00           H  
HETATM   89  H34 UNL     1      -6.698   2.918  -2.259  1.00  0.00           H  
HETATM   90  H35 UNL     1      -9.160   1.679  -0.715  1.00  0.00           H  
HETATM   91  H36 UNL     1     -10.855  -0.140  -1.388  1.00  0.00           H  
HETATM   92  H37 UNL     1     -10.256  -5.210   0.836  1.00  0.00           H  
HETATM   93  H38 UNL     1      -9.691  -5.370  -0.842  1.00  0.00           H  
HETATM   94  H39 UNL     1      -5.594  -3.157   1.158  1.00  0.00           H  
HETATM   95  H40 UNL     1      -6.635   0.591   0.640  1.00  0.00           H  
HETATM   96  H41 UNL     1      -7.810   1.066   2.341  1.00  0.00           H  
HETATM   97  H42 UNL     1      -5.884   2.824   0.379  1.00  0.00           H  
HETATM   98  H43 UNL     1      -9.057   6.083  -0.096  1.00  0.00           H  
HETATM   99  H44 UNL     1      -8.330   4.240   2.457  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3    4    5
CONECT    3   59   60   61
CONECT    4   62
CONECT    5    6   63   64
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69
CONECT   12   13   13   14
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   74
CONECT   17   18   18   19
CONECT   19   20   21   75
CONECT   20   76
CONECT   21   22   23   24
CONECT   22   77   78   79
CONECT   23   80   81   82
CONECT   24   25   83   84
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   85
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   86
CONECT   33   34
CONECT   34   35   87   88
CONECT   35   36   50   89
CONECT   36   37
CONECT   37   38   48   90
CONECT   38   39   47
CONECT   39   40   40   91
CONECT   40   41
CONECT   41   42   42   47
CONECT   42   43   44
CONECT   43   92   93
CONECT   44   45   45
CONECT   45   46   94
CONECT   46   47   47
CONECT   48   49   50   95
CONECT   49   96
CONECT   50   51   97
CONECT   51   52
CONECT   52   53   53   54   55
CONECT   54   98
CONECT   55   99
END

HMDB0006870
     RDKit          3D
3-Hydroxyisovaleryl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
   12.9491    0.6127    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091   -0.1931   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1836    0.2374   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9147   -1.5263   -0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0203   -0.2160   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073    1.1132   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0578    2.1532   -0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6452    1.2623   -1.0613 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886   -0.3825   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008   -0.2124   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147    0.6045   -0.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    0.9028    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442    0.4586   -0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    1.7491    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808    1.9693    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    0.7220    1.2353 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -0.1157    2.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    0.2277    3.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -1.3821    2.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -2.3148    3.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -1.9054    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -3.3134    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -2.0510    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -1.1432    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -1.6702   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -0.8771   -0.3092 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5590   -0.6095    1.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547   -1.8969   -1.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    0.5437   -1.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350    0.4956   -2.7402 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0944   -0.9231   -3.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    1.5614   -3.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391    1.0248   -2.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    1.5664   -1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6003    2.0742   -1.5491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5183    1.0952   -1.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3381    0.9105   -0.7079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8473   -0.4184   -0.6046 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0797   -0.8058   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2323   -2.1008   -0.7413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0882   -2.5722   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6740   -3.8352    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6237   -4.8858    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4411   -4.0170    0.6774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5973   -2.9714    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9814   -1.7477    0.3544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2171   -1.5089   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4536    1.2904    0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2109    1.5816    1.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8179    2.5622   -0.1148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7678    3.5522   -0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2638    4.9755    0.6083 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7688    5.1544    0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0856    6.2631   -0.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6753    4.9558    2.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785   -0.0033    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5722    1.4815    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0278    0.9987    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5501   -0.0424   -2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1769   -0.2446   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3450    1.3415   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2774   -1.9305    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5618   -0.6966    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7750   -0.8530   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2711   -1.0140   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1686   -0.8572   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715   -1.1840   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    0.3408   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6087    0.9728    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849    2.7474    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    1.3133    2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    2.5766    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    2.5567    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.4876    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -1.1500    3.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -2.1655    3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -3.7009    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -3.1755    2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -3.9709    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -1.6729    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -3.1166   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -1.5058   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -1.3501    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -0.0707    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -2.7416   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    1.9210   -4.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494    2.3783   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928    0.7836   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6985    2.9176   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1600    1.6788   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8554   -0.1405   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2560   -5.2102    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6909   -5.3697   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937   -3.1567    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6349    0.5908    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8096    1.0655    2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844    2.8236    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0567    6.0831   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3301    4.2400    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  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
  3 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 19 75  1  0
 20 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 28 85  1  0
 32 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  6
 37 90  1  6
 39 91  1  0
 43 92  1  0
 43 93  1  0
 45 94  1  0
 48 95  1  1
 49 96  1  0
 50 97  1  1
 54 98  1  0
 55 99  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Hydroxy-3-methylbutanoyl-CoA	HMDB
3-Hydroxy-3-methylbutanoyl-coenzyme A	HMDB
3-Hydroxy-3-methylbutyryl-CoA	HMDB
3-Hydroxy-3-methylbutyryl-coenzyme A	HMDB
3-Hydroxyisovaleryl coenzyme A	HMDB

Chemical Formula

C₂₆H₄₄N₇O₁₈P₃S

Average Molecular Weight

867.65

Monoisotopic Molecular Weight

867.167637865

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)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-3-{[2-({2-[(3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(C)(O)CC(=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/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20?,24-/m1/s1

InChI Key

PEVZKILCBDEOBT-XBTRWLRFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (s)-3-hydroxyacyl coas. These are organic compounds containing a (S)-3-hydroxyl acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

(S)-3-hydroxyacyl 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
Aminopyrimidine
Monoalkyl phosphate
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Imidolactam
Fatty amide
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Imidazole
Azole
Tetrahydrofuran
Heteroaromatic compound
Tertiary alcohol
Amino acid or derivatives
Thiocarboxylic acid ester
Carboxamide group
Carbothioic s-ester
Secondary alcohol
Secondary carboxylic acid amide
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: HMDB0006870)
Cell membrane (HMDB: HMDB0006870)

Biofluid or Excreta

Urine (HMDB: HMDB0006870)

Cellular substructure

Extracellular (HMDB: HMDB0006870)
Membrane (HMDB: HMDB0006870)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006870)

Source

Endogenous

Endogenous (HMDB: HMDB0006870)

Animal

Animal (HMDB: HMDB0006870)

Exogenous

Food

Food (HMDB: HMDB0006870)

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

Biochemical pathway

Metabolic pathway

Valine, Leucine, and Isoleucine Degradation (HMDB: HMDB0006870)

Valine, Leucine and Isoleucine Degradation (HMDB: HMDB0006870)

Disease pathway

beta-Ketothiolase Deficiency (PathBank: SMP0000173)
2-Methyl-3-hydroxybutryl-CoA Dehydrogenase Deficiency (PathBank: SMP0000137)
Propionic Acidemia (PathBank: SMP0000236)
3-Hydroxy-3-methylglutaryl-CoA Lyase Deficiency (PathBank: SMP0000138)
Maple Syrup Urine Disease (PathBank: SMP0000199)
3-Methylcrotonyl-CoA Carboxylase Deficiency Type I (PathBank: SMP0000237)
3-Methylglutaconic Aciduria Type I (PathBank: SMP0000139)
3-Methylglutaconic Aciduria Type III (PathBank: SMP0000140)
Methylmalonate Semialdehyde Dehydrogenase Deficiency (PathBank: SMP0000384)
Methylmalonic Aciduria (PathBank: SMP0000200)
Isovaleric Aciduria (PathBank: SMP0000238)
3-Methylglutaconic Aciduria Type IV (PathBank: SMP0000141)
3-Hydroxyisobutyric Acid Dehydrogenase Deficiency (PathBank: SMP0000521)
3-Hydroxyisobutyric Aciduria (PathBank: SMP0000522)
Isobutyryl-CoA Dehydrogenase Deficiency (PathBank: SMP0000523)
Isovaleric Acidemia (PathBank: SMP0000524)
2-Methyl-3-hydroxybutryl-CoA Dehydrogenase Deficiency (PathBank: SMP0120439)

Chemical reaction

Lipid peroxidation (HMDB: HMDB0006870)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0006870)

Cellular process

Cell signaling (HMDB: HMDB0006870)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0006870)

Nutrient

Nutrient (HMDB: HMDB0006870)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006870)

Emulsifier (HMDB: HMDB0006870)

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	4.22 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	-6.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	383.86 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	187.67 m³·mol⁻¹	ChemAxon
Polarizability	78.09 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]+	206.791	30932474
DeepCCS	[M-H]-	205.073	30932474
DeepCCS	[M-2H]-	239.529	30932474
DeepCCS	[M+Na]+	214.243	30932474
AllCCS	[M+H]+	260.7	32859911
AllCCS	[M+H-H2O]+	261.2	32859911
AllCCS	[M+NH4]+	260.2	32859911
AllCCS	[M+Na]+	260.1	32859911
AllCCS	[M-H]-	258.9	32859911
AllCCS	[M+Na-2H]-	263.3	32859911
AllCCS	[M+HCOO]-	268.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxyisovaleryl-CoA	CC(C)(O)CC(=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	5600.3	Standard polar	33892256
3-Hydroxyisovaleryl-CoA	CC(C)(O)CC(=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	4619.9	Standard non polar	33892256
3-Hydroxyisovaleryl-CoA	CC(C)(O)CC(=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	6507.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

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

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyisovaleryl-CoA 10V, Positive-QTOF	splash10-000i-1912000140-b0e9381d20810646f155	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyisovaleryl-CoA 20V, Positive-QTOF	splash10-000i-0913000000-4b1e16d242cdcfa4bea8	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyisovaleryl-CoA 40V, Positive-QTOF	splash10-000i-2911000000-c2072cee5dd507dcde03	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyisovaleryl-CoA 10V, Negative-QTOF	splash10-069s-9711140470-b93231a78f09a24923fc	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyisovaleryl-CoA 20V, Negative-QTOF	splash10-003r-4910110010-b0a59a59576405a54451	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyisovaleryl-CoA 40V, Negative-QTOF	splash10-057i-6900100000-f40a45ead54c1dc4f054	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyisovaleryl-CoA 10V, Positive-QTOF	splash10-014i-0000000090-48f4295795d5044f52cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyisovaleryl-CoA 20V, Positive-QTOF	splash10-00kr-1901000470-3b3d7906c08bc6843e90	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyisovaleryl-CoA 40V, Positive-QTOF	splash10-03di-0129000000-63979871f3446919e65a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyisovaleryl-CoA 10V, Negative-QTOF	splash10-014i-0000000090-513bd5f3b55536af6617	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyisovaleryl-CoA 20V, Negative-QTOF	splash10-0159-9500102340-68e28cf59443ce6a6f97	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyisovaleryl-CoA 40V, Negative-QTOF	splash10-004j-9202503620-714f71d6dc7910f0fbc8	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Valine, leucine and isoleucine degradation	Not Available
Beta-Ketothiolase Deficiency		Not Available
2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency		Not Available
Propionic Acidemia		Not Available
3-Hydroxy-3-Methylglutaryl-CoA Lyase Deficiency		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024126

KNApSAcK ID

Not Available

Chemspider ID

10128175

KEGG Compound ID

C05998

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11953876

PDB ID

Not Available

ChEBI ID

28291

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

Not Available

Enzymes

Enzyme Details

1. Peroxisomal bifunctional enzyme

General function:: Involved in oxidoreductase activity
Specific function:: Not Available
Gene Name:: EHHADH
Uniprot ID:: Q08426
Molecular weight:: 69153.26

Reactions

3-Hydroxyisovaleryl-CoA → 3-Methylcrotonyl-CoA + Water	details

Enzyme Details

2. Enoyl-CoA hydratase, mitochondrial

General function:: Involved in catalytic activity
Specific function:: Straight-chain enoyl-CoA thioesters from C4 up to at least C16 are processed, although with decreasing catalytic rate.
Gene Name:: ECHS1
Uniprot ID:: P30084
Molecular weight:: 31387.085

Reactions

3-Hydroxyisovaleryl-CoA → 3-Methylcrotonyl-CoA + Water	details

Enzyme Details

3. Trifunctional enzyme subunit alpha, mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Bifunctional subunit.
Gene Name:: HADHA
Uniprot ID:: P40939
Molecular weight:: 82998.97

Reactions

3-Hydroxyisovaleryl-CoA → 3-Methylcrotonyl-CoA + Water	details

Showing metabocard for 3-Hydroxyisovaleryl-CoA (HMDB0006870)

MOL for HMDB0006870 (3-Hydroxyisovaleryl-CoA)

3D MOL for HMDB0006870 (3-Hydroxyisovaleryl-CoA)

3D SDF for HMDB0006870 (3-Hydroxyisovaleryl-CoA)

3D-SDF for HMDB0006870 (3-Hydroxyisovaleryl-CoA)

PDB for HMDB0006870 (3-Hydroxyisovaleryl-CoA)

3D PDB for HMDB0006870 (3-Hydroxyisovaleryl-CoA)

SMILES for HMDB0006870 (3-Hydroxyisovaleryl-CoA)

INCHI for HMDB0006870 (3-Hydroxyisovaleryl-CoA)

Structure for HMDB0006870 (3-Hydroxyisovaleryl-CoA)

3D Structure for HMDB0006870 (3-Hydroxyisovaleryl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions