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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (10) Show 10 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 07:50:32 UTC

Update Date

2022-03-07 02:49:20 UTC

HMDB ID

HMDB0003943

Secondary Accession Numbers

HMDB03943

Metabolite Identification

Common Name

3-Oxohexanoyl-CoA

Description

3-Oxohexanoyl-CoA is an intermediate in Fatty acid elongation in mitochondria. 3-Oxohexanoyl-CoA is the 3rd to last step in the synthesis of Hexanoyl-CoA and is converted from Butanoyl-CoA via the enzyme acetyl-CoA acyltransferase 2 (EC 2.3.1.16). It is then converted to (S)-Hydroxyhexanoyl-CoA via the 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35).

Structure

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


  Mrv0541 02231219492D          

 56 58  0  0  1  0            999 V2000
   18.5891   -3.5432    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -3.2119    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8865   -4.2346    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078   -4.0878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955   -5.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591   -3.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -5.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182   -4.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653   -2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001   -2.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5548   -3.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9244   -3.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0610   -4.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703   -4.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3202   -5.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028   -3.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447   -3.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9710   -4.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8189   -3.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6616   -3.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4271   -4.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8483   -4.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541   -6.7281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541   -8.0560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -6.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -7.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -9.0420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6568   -4.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4995   -4.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127   -4.6090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5267   -5.2756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7968   -4.8653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0104   -5.9440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4651   -4.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -6.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356   -7.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -7.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4823   -4.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2354   -4.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7292   -3.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -8.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8192   -3.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1455   -5.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -6.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9037   -4.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3250   -3.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0781   -4.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7464   -3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1677   -3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9209   -4.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3423   -3.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0105   -3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4319   -3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7636   -3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1850   -3.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8532   -3.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
  8 34  1  0  0  0  0
 13 40  1  0  0  0  0
 15 39  1  0  0  0  0
 19 45  2  0  0  0  0
 20 48  2  0  0  0  0
 21 51  2  0  0  0  0
 22 54  2  0  0  0  0
 33 23  1  1  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 36  2  0  0  0  0
 24 37  1  0  0  0  0
 25 35  2  0  0  0  0
 25 44  1  0  0  0  0
 26 41  1  0  0  0  0
 26 44  2  0  0  0  0
 27 41  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 54  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0003943
     RDKit          3D
3-Oxohexanoyl-CoA
100102  0  0  0  0  0  0  0  0999 V2000
   12.7821   -0.9549    4.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5619   -1.5030    3.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363   -1.5777    2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521   -2.1514    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156   -2.5573    1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6941   -2.1907   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5484   -2.8786   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   -4.1233   -0.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -2.2524   -1.3483 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7315   -0.5072   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411    0.3826   -2.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1453    1.7610   -1.8610 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8330    2.1930   -2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0052    1.3808   -2.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4497    3.6072   -1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501    3.8553   -2.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992    3.0113   -1.6350 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218    3.1446   -1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.0038   -2.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    2.3730   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    2.8668   -1.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    0.9083   -1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.1681   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    0.7215   -3.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    0.2985   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    0.5035    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -0.2041    1.0663 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6887   -0.9576    2.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -1.3001   -0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    0.9290    1.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069    0.8644    0.4829 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1461    2.2694    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    0.1893   -0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -0.1049    1.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0832    0.5084    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1852   -0.3762    1.5320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3865    0.3054    1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3355   -0.6420    1.0125 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5502   -0.0746    0.5248 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8377    0.1601   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0691    0.6996   -0.8831 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5925    0.8170    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8092    1.3032    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7995    1.7988   -0.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0013    1.2713    2.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0558    0.7922    2.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8820    0.3260    2.5331 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6119    0.3226    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5651   -1.4179   -0.0503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2264   -2.6312   -0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2449   -1.6082    0.6790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3805   -2.7706    1.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352   -3.9403    1.0981 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.9933   -5.2355    0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447   -4.2298    2.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594   -3.5886   -0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037   -0.6518    5.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1747   -0.1172    3.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5314   -1.7790    4.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7014   -0.7799    3.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2832   -2.5139    3.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7285   -2.2214    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0431   -0.5875    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7383   -1.1520   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6540   -2.7021   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283   -0.3343   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8985   -0.2332   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6181    0.2907   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    0.1409   -3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8514    2.4327   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    4.2744   -2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278    3.8530   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309    3.7139   -3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7994    4.9084   -2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    2.3335   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124    2.5327   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    2.9939   -2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188   -0.9220   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    0.2720   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966    0.4828   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    1.3045   -3.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817    1.0792   -3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020   -0.3494   -3.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    0.6892   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -0.7920   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967   -1.9853   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681    0.8331   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0400    1.4823    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2343    0.7680   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9977   -0.6665    2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4626   -1.3429    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2134   -0.0334   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6784    2.5960   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7397    1.3465   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3292    0.8183    4.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4604   -0.8565   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5848   -2.9981    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -1.6691   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058   -3.4386    3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938   -3.8139   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  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
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 38 49  1  0
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  1 57  1  0
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 36 90  1  1
 38 91  1  1
 40 92  1  0
 44 93  1  0
 44 94  1  0
 46 95  1  0
 49 96  1  6
 50 97  1  0
 51 98  1  6
 55 99  1  0
 56100  1  0
M  END


  Mrv0541 02231219492D          

 56 58  0  0  1  0            999 V2000
   18.5891   -3.5432    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -3.2119    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8865   -4.2346    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078   -4.0878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955   -5.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591   -3.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -5.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182   -4.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653   -2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001   -2.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5548   -3.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9244   -3.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0610   -4.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703   -4.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3202   -5.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028   -3.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9710   -4.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8189   -3.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6616   -3.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4271   -4.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8483   -4.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541   -6.7281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541   -8.0560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -6.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -7.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -9.0420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6568   -4.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4995   -4.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127   -4.6090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5267   -5.2756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7968   -4.8653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0104   -5.9440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4651   -4.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -6.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356   -7.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -7.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4823   -4.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2354   -4.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7292   -3.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -8.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8192   -3.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1455   -5.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -6.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9037   -4.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3250   -3.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0781   -4.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7464   -3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1677   -3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9209   -4.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3423   -3.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0105   -3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4319   -3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7636   -3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1850   -3.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8532   -3.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
  8 34  1  0  0  0  0
 13 40  1  0  0  0  0
 15 39  1  0  0  0  0
 19 45  2  0  0  0  0
 20 48  2  0  0  0  0
 21 51  2  0  0  0  0
 22 54  2  0  0  0  0
 33 23  1  1  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 36  2  0  0  0  0
 24 37  1  0  0  0  0
 25 35  2  0  0  0  0
 25 44  1  0  0  0  0
 26 41  1  0  0  0  0
 26 44  2  0  0  0  0
 27 41  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 54  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003943

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=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=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22?,26-/m1/s1

> <INCHI_KEY>
NFOYYXQAVVYWKV-ZOGSZLKASA-N

> <FORMULA>
C27H44N7O18P3S

> <MOLECULAR_WEIGHT>
879.661

> <EXACT_MASS>
879.167637865

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
77.81917925023127

> <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-[(3-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-5.608252392557021

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045156169667

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479623291795

> <JCHEM_PKA_STRONGEST_BASIC>
4.9460418933053205

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
191.33110000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e+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-[(3-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003943
     RDKit          3D
3-Oxohexanoyl-CoA
100102  0  0  0  0  0  0  0  0999 V2000
   12.7821   -0.9549    4.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5619   -1.5030    3.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363   -1.5777    2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521   -2.1514    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156   -2.5573    1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6941   -2.1907   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5484   -2.8786   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   -4.1233   -0.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -2.2524   -1.3483 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7315   -0.5072   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411    0.3826   -2.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1453    1.7610   -1.8610 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8330    2.1930   -2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0052    1.3808   -2.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4497    3.6072   -1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501    3.8553   -2.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992    3.0113   -1.6350 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218    3.1446   -1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.0038   -2.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    2.3730   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    2.8668   -1.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    0.9083   -1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.1681   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    0.7215   -3.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    0.2985   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    0.5035    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -0.2041    1.0663 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6887   -0.9576    2.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -1.3001   -0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    0.9290    1.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069    0.8644    0.4829 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1461    2.2694    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    0.1893   -0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -0.1049    1.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0832    0.5084    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1852   -0.3762    1.5320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3865    0.3054    1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3355   -0.6420    1.0125 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5502   -0.0746    0.5248 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8377    0.1601   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0691    0.6996   -0.8831 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5925    0.8170    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8092    1.3032    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7995    1.7988   -0.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0013    1.2713    2.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0558    0.7922    2.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8820    0.3260    2.5331 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6119    0.3226    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5651   -1.4179   -0.0503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2264   -2.6312   -0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2449   -1.6082    0.6790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3805   -2.7706    1.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352   -3.9403    1.0981 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.9933   -5.2355    0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447   -4.2298    2.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594   -3.5886   -0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037   -0.6518    5.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1747   -0.1172    3.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5314   -1.7790    4.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7014   -0.7799    3.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2832   -2.5139    3.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7285   -2.2214    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0431   -0.5875    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7383   -1.1520   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6540   -2.7021   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283   -0.3343   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8985   -0.2332   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6181    0.2907   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    0.1409   -3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8514    2.4327   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    4.2744   -2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278    3.8530   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309    3.7139   -3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7994    4.9084   -2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    2.3335   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124    2.5327   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    2.9939   -2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188   -0.9220   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1966    0.4828   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    1.3045   -3.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4305   -0.7920   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967   -1.9853   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9977   -0.6665    2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4626   -1.3429    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2134   -0.0334   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6784    2.5960   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7397    1.3465   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3292    0.8183    4.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4604   -0.8565   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5848   -2.9981    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -1.6691   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058   -3.4386    3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938   -3.8139   -0.0530 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
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 51 98  1  6
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 56100  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      34.700  -6.614   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0       9.916  -5.996   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      14.721  -7.905   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      17.375  -7.631   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      10.818 -10.622   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.884  -7.138   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.910  -9.845   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.474  -8.808   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      10.949  -4.853   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.774  -4.963   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      15.969  -7.002   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      11.059  -7.028   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      18.781  -8.259   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      15.625  -9.152   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      22.998 -10.146   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      13.819  -6.657   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      18.003  -6.225   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      16.746  -9.036   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      23.929  -6.179   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      29.235  -5.631   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      36.264  -8.775   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      38.917  -8.500   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       8.874 -12.559   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       8.874 -15.038   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       6.083 -12.258   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       4.750 -14.568   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       6.083 -16.878   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      25.493  -8.340   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      30.799  -7.791   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       9.357  -8.603   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.450  -9.848   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.821  -9.082   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.353 -11.095   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.068  -8.179   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.417 -13.028   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.773 -13.798   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.417 -14.568   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.434  -7.985   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.839  -8.614   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.028  -7.356   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.083 -15.338   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.063  -6.579   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.805  -9.391   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.750 -13.028   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.087  -7.711   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.740  -7.437   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.146  -8.065   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.393  -7.162   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.046  -6.888   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      33.452  -7.517   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      36.106  -7.243   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      37.353  -6.340   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      40.006  -6.066   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      38.759  -6.968   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      41.412  -6.694   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      42.659  -5.791   0.000  0.00  0.00           C+0
CONECT    1   50   51                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   16                                             
CONECT    4   11   13   17   18                                             
CONECT    5   32   33                                                       
CONECT    6    2   30                                                       
CONECT    7   31                                                            
CONECT    8    3   34                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    4   40                                                       
CONECT   14    3                                                            
CONECT   15   39                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   45                                                            
CONECT   20   48                                                            
CONECT   21   51                                                            
CONECT   22   54                                                            
CONECT   23   33   35   36                                                  
CONECT   24   36   37                                                       
CONECT   25   35   44                                                       
CONECT   26   41   44                                                       
CONECT   27   41                                                            
CONECT   28   45   46                                                       
CONECT   29   48   49                                                       
CONECT   30    6   31   32                                                  
CONECT   31    7   30   33                                                  
CONECT   32    5   30   34                                                  
CONECT   33    5   23   31                                                  
CONECT   34    8   32                                                       
CONECT   35   23   25   37                                                  
CONECT   36   23   24                                                       
CONECT   37   24   35   41                                                  
CONECT   38   39   40   42   43                                             
CONECT   39   15   38   45                                                  
CONECT   40   13   38                                                       
CONECT   41   26   27   37                                                  
CONECT   42   38                                                            
CONECT   43   38                                                            
CONECT   44   25   26                                                       
CONECT   45   19   28   39                                                  
CONECT   46   28   47                                                       
CONECT   47   46   48                                                       
CONECT   48   20   29   47                                                  
CONECT   49   29   50                                                       
CONECT   50    1   49                                                       
CONECT   51    1   21   52                                                  
CONECT   52   51   54                                                       
CONECT   53   54   55                                                       
CONECT   54   22   52   53                                                  
CONECT   55   53   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

COMPND    HMDB0003943
HETATM    1  C1  UNL     1      12.782  -0.955   4.227  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.562  -1.503   3.515  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.836  -1.578   2.023  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.652  -2.151   1.301  1.00  0.00           C  
HETATM    5  O1  UNL     1       9.716  -2.557   1.949  1.00  0.00           O  
HETATM    6  C5  UNL     1      10.694  -2.191  -0.190  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.548  -2.879  -0.794  1.00  0.00           C  
HETATM    8  O2  UNL     1       9.712  -4.123  -0.924  1.00  0.00           O  
HETATM    9  S1  UNL     1       8.025  -2.252  -1.348  1.00  0.00           S  
HETATM   10  C7  UNL     1       7.731  -0.507  -1.197  1.00  0.00           C  
HETATM   11  C8  UNL     1       8.541   0.383  -2.087  1.00  0.00           C  
HETATM   12  N1  UNL     1       8.145   1.761  -1.861  1.00  0.00           N  
HETATM   13  C9  UNL     1       6.833   2.193  -2.159  1.00  0.00           C  
HETATM   14  O3  UNL     1       6.005   1.381  -2.635  1.00  0.00           O  
HETATM   15  C10 UNL     1       6.450   3.607  -1.906  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.050   3.855  -2.353  1.00  0.00           C  
HETATM   17  N2  UNL     1       4.099   3.011  -1.635  1.00  0.00           N  
HETATM   18  C12 UNL     1       2.722   3.145  -1.942  1.00  0.00           C  
HETATM   19  O4  UNL     1       2.420   4.004  -2.839  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.657   2.373  -1.303  1.00  0.00           C  
HETATM   21  O5  UNL     1       0.415   2.867  -1.746  1.00  0.00           O  
HETATM   22  C14 UNL     1       1.654   0.908  -1.552  1.00  0.00           C  
HETATM   23  C15 UNL     1       2.865   0.168  -1.094  1.00  0.00           C  
HETATM   24  C16 UNL     1       1.577   0.721  -3.079  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.407   0.298  -0.940  1.00  0.00           C  
HETATM   26  O6  UNL     1       0.334   0.504   0.432  1.00  0.00           O  
HETATM   27  P1  UNL     1      -1.074  -0.204   1.066  1.00  0.00           P  
HETATM   28  O7  UNL     1      -0.689  -0.958   2.303  1.00  0.00           O  
HETATM   29  O8  UNL     1      -1.762  -1.300  -0.040  1.00  0.00           O  
HETATM   30  O9  UNL     1      -2.244   0.929   1.462  1.00  0.00           O  
HETATM   31  P2  UNL     1      -3.607   0.864   0.483  1.00  0.00           P  
HETATM   32  O10 UNL     1      -4.146   2.269   0.323  1.00  0.00           O  
HETATM   33  O11 UNL     1      -3.143   0.189  -0.997  1.00  0.00           O  
HETATM   34  O12 UNL     1      -4.836  -0.105   1.103  1.00  0.00           O  
HETATM   35  C18 UNL     1      -6.083   0.508   0.991  1.00  0.00           C  
HETATM   36  C19 UNL     1      -7.185  -0.376   1.532  1.00  0.00           C  
HETATM   37  O13 UNL     1      -8.387   0.305   1.380  1.00  0.00           O  
HETATM   38  C20 UNL     1      -9.335  -0.642   1.013  1.00  0.00           C  
HETATM   39  N3  UNL     1     -10.550  -0.075   0.525  1.00  0.00           N  
HETATM   40  C21 UNL     1     -10.838   0.160  -0.766  1.00  0.00           C  
HETATM   41  N4  UNL     1     -12.069   0.700  -0.883  1.00  0.00           N  
HETATM   42  C22 UNL     1     -12.592   0.817   0.370  1.00  0.00           C  
HETATM   43  C23 UNL     1     -13.809   1.303   0.810  1.00  0.00           C  
HETATM   44  N5  UNL     1     -14.800   1.799  -0.056  1.00  0.00           N  
HETATM   45  N6  UNL     1     -14.001   1.271   2.154  1.00  0.00           N  
HETATM   46  C24 UNL     1     -13.056   0.792   2.993  1.00  0.00           C  
HETATM   47  N7  UNL     1     -11.882   0.326   2.533  1.00  0.00           N  
HETATM   48  C25 UNL     1     -11.612   0.323   1.214  1.00  0.00           C  
HETATM   49  C26 UNL     1      -8.565  -1.418  -0.050  1.00  0.00           C  
HETATM   50  O14 UNL     1      -9.226  -2.631  -0.236  1.00  0.00           O  
HETATM   51  C27 UNL     1      -7.245  -1.608   0.679  1.00  0.00           C  
HETATM   52  O15 UNL     1      -7.381  -2.771   1.427  1.00  0.00           O  
HETATM   53  P3  UNL     1      -6.235  -3.940   1.098  1.00  0.00           P  
HETATM   54  O16 UNL     1      -6.993  -5.235   0.793  1.00  0.00           O  
HETATM   55  O17 UNL     1      -5.345  -4.230   2.498  1.00  0.00           O  
HETATM   56  O18 UNL     1      -5.259  -3.589  -0.218  1.00  0.00           O  
HETATM   57  H1  UNL     1      12.504  -0.652   5.262  1.00  0.00           H  
HETATM   58  H2  UNL     1      13.175  -0.117   3.624  1.00  0.00           H  
HETATM   59  H3  UNL     1      13.531  -1.779   4.277  1.00  0.00           H  
HETATM   60  H4  UNL     1      10.701  -0.780   3.614  1.00  0.00           H  
HETATM   61  H5  UNL     1      11.283  -2.514   3.860  1.00  0.00           H  
HETATM   62  H6  UNL     1      12.729  -2.221   1.819  1.00  0.00           H  
HETATM   63  H7  UNL     1      12.043  -0.588   1.572  1.00  0.00           H  
HETATM   64  H8  UNL     1      10.738  -1.152  -0.554  1.00  0.00           H  
HETATM   65  H9  UNL     1      11.654  -2.702  -0.508  1.00  0.00           H  
HETATM   66  H10 UNL     1       6.628  -0.334  -1.342  1.00  0.00           H  
HETATM   67  H11 UNL     1       7.898  -0.233  -0.117  1.00  0.00           H  
HETATM   68  H12 UNL     1       9.618   0.291  -1.894  1.00  0.00           H  
HETATM   69  H13 UNL     1       8.299   0.141  -3.159  1.00  0.00           H  
HETATM   70  H14 UNL     1       8.851   2.433  -1.471  1.00  0.00           H  
HETATM   71  H15 UNL     1       7.116   4.274  -2.509  1.00  0.00           H  
HETATM   72  H16 UNL     1       6.628   3.853  -0.847  1.00  0.00           H  
HETATM   73  H17 UNL     1       4.931   3.714  -3.455  1.00  0.00           H  
HETATM   74  H18 UNL     1       4.799   4.908  -2.075  1.00  0.00           H  
HETATM   75  H19 UNL     1       4.432   2.334  -0.914  1.00  0.00           H  
HETATM   76  H20 UNL     1       1.712   2.533  -0.203  1.00  0.00           H  
HETATM   77  H21 UNL     1       0.405   2.994  -2.725  1.00  0.00           H  
HETATM   78  H22 UNL     1       2.619  -0.922  -1.084  1.00  0.00           H  
HETATM   79  H23 UNL     1       3.673   0.272  -1.842  1.00  0.00           H  
HETATM   80  H24 UNL     1       3.197   0.483  -0.077  1.00  0.00           H  
HETATM   81  H25 UNL     1       2.419   1.305  -3.514  1.00  0.00           H  
HETATM   82  H26 UNL     1       0.582   1.079  -3.377  1.00  0.00           H  
HETATM   83  H27 UNL     1       1.702  -0.349  -3.337  1.00  0.00           H  
HETATM   84  H28 UNL     1      -0.503   0.689  -1.421  1.00  0.00           H  
HETATM   85  H29 UNL     1       0.431  -0.792  -1.166  1.00  0.00           H  
HETATM   86  H30 UNL     1      -1.097  -1.985  -0.302  1.00  0.00           H  
HETATM   87  H31 UNL     1      -3.368   0.833  -1.702  1.00  0.00           H  
HETATM   88  H32 UNL     1      -6.040   1.482   1.553  1.00  0.00           H  
HETATM   89  H33 UNL     1      -6.234   0.768  -0.068  1.00  0.00           H  
HETATM   90  H34 UNL     1      -6.998  -0.667   2.578  1.00  0.00           H  
HETATM   91  H35 UNL     1      -9.463  -1.343   1.864  1.00  0.00           H  
HETATM   92  H36 UNL     1     -10.213  -0.033  -1.625  1.00  0.00           H  
HETATM   93  H37 UNL     1     -14.678   2.596  -0.730  1.00  0.00           H  
HETATM   94  H38 UNL     1     -15.740   1.346  -0.039  1.00  0.00           H  
HETATM   95  H39 UNL     1     -13.329   0.818   4.042  1.00  0.00           H  
HETATM   96  H40 UNL     1      -8.460  -0.857  -1.002  1.00  0.00           H  
HETATM   97  H41 UNL     1      -9.585  -2.998   0.587  1.00  0.00           H  
HETATM   98  H42 UNL     1      -6.376  -1.669  -0.030  1.00  0.00           H  
HETATM   99  H43 UNL     1      -5.406  -3.439   3.122  1.00  0.00           H  
HETATM  100  H44 UNL     1      -4.294  -3.814  -0.053  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   62   63
CONECT    4    5    5    6
CONECT    6    7   64   65
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   66   67
CONECT   11   12   68   69
CONECT   12   13   70
CONECT   13   14   14   15
CONECT   15   16   71   72
CONECT   16   17   73   74
CONECT   17   18   75
CONECT   18   19   19   20
CONECT   20   21   22   76
CONECT   21   77
CONECT   22   23   24   25
CONECT   23   78   79   80
CONECT   24   81   82   83
CONECT   25   26   84   85
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   86
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   87
CONECT   34   35
CONECT   35   36   88   89
CONECT   36   37   51   90
CONECT   37   38
CONECT   38   39   49   91
CONECT   39   40   48
CONECT   40   41   41   92
CONECT   41   42
CONECT   42   43   43   48
CONECT   43   44   45
CONECT   44   93   94
CONECT   45   46   46
CONECT   46   47   95
CONECT   47   48   48
CONECT   49   50   51   96
CONECT   50   97
CONECT   51   52   98
CONECT   52   53
CONECT   53   54   54   55   56
CONECT   55   99
CONECT   56  100
END

HMDB0003943
     RDKit          3D
3-Oxohexanoyl-CoA
100102  0  0  0  0  0  0  0  0999 V2000
   12.7821   -0.9549    4.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5619   -1.5030    3.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363   -1.5777    2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521   -2.1514    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156   -2.5573    1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6941   -2.1907   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5484   -2.8786   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   -4.1233   -0.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -2.2524   -1.3483 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7315   -0.5072   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411    0.3826   -2.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1453    1.7610   -1.8610 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8330    2.1930   -2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0052    1.3808   -2.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4497    3.6072   -1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501    3.8553   -2.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992    3.0113   -1.6350 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218    3.1446   -1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.0038   -2.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    2.3730   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    2.8668   -1.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    0.9083   -1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.1681   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    0.7215   -3.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    0.2985   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    0.5035    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -0.2041    1.0663 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6887   -0.9576    2.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -1.3001   -0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    0.9290    1.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069    0.8644    0.4829 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1461    2.2694    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    0.1893   -0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -0.1049    1.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0832    0.5084    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1852   -0.3762    1.5320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3865    0.3054    1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3355   -0.6420    1.0125 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5502   -0.0746    0.5248 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8377    0.1601   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0691    0.6996   -0.8831 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5925    0.8170    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8092    1.3032    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7995    1.7988   -0.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0013    1.2713    2.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0558    0.7922    2.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8820    0.3260    2.5331 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6119    0.3226    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5651   -1.4179   -0.0503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2264   -2.6312   -0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2449   -1.6082    0.6790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3805   -2.7706    1.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352   -3.9403    1.0981 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.9933   -5.2355    0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447   -4.2298    2.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594   -3.5886   -0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037   -0.6518    5.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1747   -0.1172    3.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5314   -1.7790    4.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7014   -0.7799    3.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2832   -2.5139    3.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7285   -2.2214    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0431   -0.5875    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7383   -1.1520   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6540   -2.7021   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283   -0.3343   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8985   -0.2332   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6181    0.2907   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    0.1409   -3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8514    2.4327   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    4.2744   -2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278    3.8530   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309    3.7139   -3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7994    4.9084   -2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    2.3335   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124    2.5327   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    2.9939   -2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188   -0.9220   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    0.2720   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966    0.4828   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    1.3045   -3.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817    1.0792   -3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020   -0.3494   -3.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    0.6892   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -0.7920   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967   -1.9853   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681    0.8331   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0400    1.4823    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2343    0.7680   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9977   -0.6665    2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4626   -1.3429    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2134   -0.0334   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6784    2.5960   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7397    1.3465   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3292    0.8183    4.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4604   -0.8565   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5848   -2.9981    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -1.6691   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058   -3.4386    3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938   -3.8139   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  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
  6 64  1  0
  6 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 20 76  1  0
 21 77  1  0
 23 78  1  0
 23 79  1  0
 23 80  1  0
 24 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 29 86  1  0
 33 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  1
 38 91  1  1
 40 92  1  0
 44 93  1  0
 44 94  1  0
 46 95  1  0
 49 96  1  6
 50 97  1  0
 51 98  1  6
 55 99  1  0
 56100  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Ketohexanoyl coa.	HMDB
3-Ketohexanoyl coenzyme A.	HMDB
3-Oxohexanoyl-coenzyme A	HMDB
Ketohexanoyl-CoA	HMDB
Ketohexanoyl-coenzyme A	HMDB

Chemical Formula

C₂₇H₄₄N₇O₁₈P₃S

Average Molecular Weight

879.661

Monoisotopic Molecular Weight

879.167637865

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-[(3-oxohexanoyl)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-[(3-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

19774-86-8

SMILES

CCCC(=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=C(N)N=CN=C12

InChI Identifier

InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22?,26-/m1/s1

InChI Key

NFOYYXQAVVYWKV-ZOGSZLKASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-oxo-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
1,3-dicarbonyl compound
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Ketone
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
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Fatty acyl CoAs (C05269 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0003943)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0003943)

Source

Endogenous

Endogenous (HMDB: HMDB0003943)

Plant

Animal

Animal (HMDB: HMDB0003943)

Exogenous

Food

Food (HMDB: HMDB0003943)

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Exogenous (HMDB: HMDB0003943)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0003943)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0003943)
Fatty Acid Metabolism (PathBank: SMP0063589)
Fatty Acid Elongation In Mitochondria (PathBank: SMP0087294)
Fatty Acid Oxidation (Hexanoate) (PathBank: SMP0121348)
Fatty Acid Metabolism (PathBank: SMP0002361)
Fatty Acid Elongation In Mitochondria (PathBank: SMP0002368)
Mitochondrial Beta-Oxidation of Short Chain Saturated Fatty Acids (PathBank: SMP0087265)
Fatty Acid Elongation (PathBank: SMP0121069)
Fatty Acid Elongation In Mitochondria (PathBank: SMP0063612)

Short-chain 3-hydroxyacyl-CoA dehydrogenase deficiency (SCHAD) (PathBank: SMP0120632)
Lipid metabolism pathway (HMDB: HMDB0003943)

Disease pathway

Cellular process

Cell signaling (HMDB: HMDB0003943)

Biochemical process

Lipid transport (HMDB: HMDB0003943)

Role

Biological role

Energy source (HMDB: HMDB0003943)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0003943)

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	-3.064	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.43 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	-5.6	ChemAxon
logS	-2.4	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	9	ChemAxon
Polar Surface Area	380.7 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	191.33 m³·mol⁻¹	ChemAxon
Polarizability	77.82 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-2H]-	234.639	30932474
DeepCCS	[M+Na]+	209.353	30932474
AllCCS	[M+H]+	262.1	32859911
AllCCS	[M+H-H2O]+	262.6	32859911
AllCCS	[M+NH4]+	261.6	32859911
AllCCS	[M+Na]+	261.4	32859911
AllCCS	[M-H]-	260.1	32859911
AllCCS	[M+Na-2H]-	264.5	32859911
AllCCS	[M+HCOO]-	269.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.09 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3731 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.39 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	525.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1342.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	166.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	108.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	85.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	369.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	428.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	911.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	680.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	351.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	705.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	224.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	242.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	486.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	355.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	398.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Oxohexanoyl-CoA	CCCC(=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=C(N)N=CN=C12	5822.0	Standard polar	33892256
3-Oxohexanoyl-CoA	CCCC(=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=C(N)N=CN=C12	4798.3	Standard non polar	33892256
3-Oxohexanoyl-CoA	CCCC(=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=C(N)N=CN=C12	6642.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexanoyl-CoA 10V, Positive-QTOF	splash10-000i-1901000120-68f6500665ed8e511dc7	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexanoyl-CoA 20V, Positive-QTOF	splash10-000i-0912000000-54a826f27a4c6ba4efb3	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexanoyl-CoA 40V, Positive-QTOF	splash10-000i-2911000000-0fb092f4177cad6035ba	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexanoyl-CoA 10V, Negative-QTOF	splash10-01u0-4911030340-b74454836fd5a8474037	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexanoyl-CoA 20V, Negative-QTOF	splash10-001i-3910110010-eb4a9cd58caa577306dc	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexanoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-70d1d4cf63d535a9c95c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexanoyl-CoA 10V, Negative-QTOF	splash10-004i-0000000190-507fcc0bdd5aad9b0deb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexanoyl-CoA 20V, Negative-QTOF	splash10-0170-5400103950-4e91268e6c531bd9d1f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexanoyl-CoA 40V, Negative-QTOF	splash10-0f97-8102301920-4e5f2d7fbe293afed3a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexanoyl-CoA 10V, Positive-QTOF	splash10-01q9-0000000190-b6306b6b1a0792384415	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexanoyl-CoA 20V, Positive-QTOF	splash10-01ox-0100000190-c5adc0df23de84c08be6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexanoyl-CoA 40V, Positive-QTOF	splash10-00di-0029000000-a01d7d00a2c64e79bbc0	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

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

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023262

KNApSAcK ID

Not Available

Chemspider ID

389508

KEGG Compound ID

C05269

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440610

PDB ID

Not Available

ChEBI ID

27648

Food Biomarker Ontology

Not Available

VMH ID

3OHCOA

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. Acetyl-CoA acetyltransferase, cytosolic

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: ACAT2
Uniprot ID:: Q9BWD1
Molecular weight:: 41350.5

Reactions

Acetyl-CoA + Butyryl-CoA → Coenzyme A + 3-Oxohexanoyl-CoA	details

Enzyme Details

2. 3-ketoacyl-CoA thiolase, mitochondrial

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Abolishes BNIP3-mediated apoptosis and mitochondrial damage.
Gene Name:: ACAA2
Uniprot ID:: P42765
Molecular weight:: 41923.82

Reactions

Acetyl-CoA + Butyryl-CoA → Coenzyme A + 3-Oxohexanoyl-CoA	details

Enzyme Details

3. Acetyl-CoA acetyltransferase, mitochondrial

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Plays a major role in ketone body metabolism.
Gene Name:: ACAT1
Uniprot ID:: P24752
Molecular weight:: 45199.2

Reactions

Acetyl-CoA + Butyryl-CoA → Coenzyme A + 3-Oxohexanoyl-CoA	details

Enzyme Details

4. 3-ketoacyl-CoA thiolase, peroxisomal

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: ACAA1
Uniprot ID:: P09110
Molecular weight:: 34664.46

Reactions

Acetyl-CoA + Butyryl-CoA → Coenzyme A + 3-Oxohexanoyl-CoA	details

Enzyme Details

5. Trifunctional enzyme subunit beta, mitochondrial

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: HADHB
Uniprot ID:: P55084
Molecular weight:: 51293.955

Reactions

Acetyl-CoA + Butyryl-CoA → Coenzyme A + 3-Oxohexanoyl-CoA	details

Enzyme Details

6. 3-hydroxyacyl-CoA dehydrogenase type-2

General function:: Involved in oxidoreductase activity
Specific function:: Functions in mitochondrial tRNA maturation. Part of mitochondrial ribonuclease P, an enzyme composed of MRPP1/TRMT10C, MRPP2/HSD17B10 and MRPP3/KIAA0391, which cleaves tRNA molecules in their 5'-ends. By interacting with intracellular amyloid-beta, it may contribute to the neuronal dysfunction associated with Alzheimer disease (AD).
Gene Name:: HSD17B10
Uniprot ID:: Q99714
Molecular weight:: 25983.695

Enzyme Details

7. Peroxisomal bifunctional enzyme

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

Reactions

(S)-Hydroxyhexanoyl-CoA + NAD → 3-Oxohexanoyl-CoA + NADH + Hydrogen Ion	details

Enzyme Details

8. Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial

General function:: Involved in 3-hydroxyacyl-CoA dehydrogenase activity
Specific function:: Plays an essential role in the mitochondrial beta-oxidation of short chain fatty acids. Exerts it highest activity toward 3-hydroxybutyryl-CoA.
Gene Name:: HADH
Uniprot ID:: Q16836
Molecular weight:: 36035.11

Reactions

(S)-Hydroxyhexanoyl-CoA + NAD → 3-Oxohexanoyl-CoA + NADH + Hydrogen Ion	details

Enzyme Details

9. 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

(S)-Hydroxyhexanoyl-CoA + NAD → 3-Oxohexanoyl-CoA + NADH + Hydrogen Ion	details

Enzyme Details

10. Peroxisomal multifunctional enzyme type 2

General function:: Involved in oxidoreductase activity
Specific function:: Bifunctional enzyme acting on the peroxisomal beta-oxidation pathway for fatty acids. Catalyzes the formation of 3-ketoacyl-CoA intermediates from both straight-chain and 2-methyl-branched-chain fatty acids.
Gene Name:: HSD17B4
Uniprot ID:: P51659
Molecular weight:: 79685.715

Showing metabocard for 3-Oxohexanoyl-CoA (HMDB0003943)

MOL for HMDB0003943 (3-Oxohexanoyl-CoA)

3D MOL for HMDB0003943 (3-Oxohexanoyl-CoA)

3D SDF for HMDB0003943 (3-Oxohexanoyl-CoA)

3D-SDF for HMDB0003943 (3-Oxohexanoyl-CoA)

PDB for HMDB0003943 (3-Oxohexanoyl-CoA)

3D PDB for HMDB0003943 (3-Oxohexanoyl-CoA)

SMILES for HMDB0003943 (3-Oxohexanoyl-CoA)

INCHI for HMDB0003943 (3-Oxohexanoyl-CoA)

Structure for HMDB0003943 (3-Oxohexanoyl-CoA)

3D Structure for HMDB0003943 (3-Oxohexanoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra

Enzymes

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