MiMeDB: Showing metabocard for 3-Oxohexanoyl-CoA (MMDBc0029744)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:39:51 UTC

Update Date

2022-08-31 17:16:34 UTC

Metabolite ID

MMDBc0029744

Metabolite Identification

Common Name

3-Oxohexanoyl-CoA

Description

3-Oxohexanoyl-CoA is an intermediate in Fatty acid elongation. 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
 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


  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
> <DATABASE_ID>
MMDBc0029744

> <DATABASE_NAME>
MIME

> <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
    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

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

Synonyms

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

Molecular Formula

C₂₇H₄₄N₇O₁₈P₃S

Average Mass

879.661

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1901000120-68f6500665ed8e511dc7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0912000000-54a826f27a4c6ba4efb3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2911000000-0fb092f4177cad6035ba	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01u0-4911030340-b74454836fd5a8474037	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-3910110010-eb4a9cd58caa577306dc	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-5900100000-70d1d4cf63d535a9c95c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000000190-507fcc0bdd5aad9b0deb	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0170-5400103950-4e91268e6c531bd9d1f6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f97-8102301920-4e5f2d7fbe293afed3a6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0000000190-b6306b6b1a0792384415	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-0100000190-c5adc0df23de84c08be6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0029000000-a01d7d00a2c64e79bbc0	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191689	Acetyl-CoA acetyltransferase, cytosolic	Enzyme	Q9BWD1	Homo sapiens
MMDBp0191707	3-ketoacyl-CoA thiolase, mitochondrial	Enzyme	P42765	Homo sapiens
MMDBp0191712	Acetyl-CoA acetyltransferase, mitochondrial	Enzyme	P24752	Homo sapiens
MMDBp0191719	3-ketoacyl-CoA thiolase, peroxisomal	Enzyme	P09110	Homo sapiens
MMDBp0191722	Trifunctional enzyme subunit beta, mitochondrial	Enzyme	P55084	Homo sapiens
MMDBp0192046	3-hydroxyacyl-CoA dehydrogenase type-2	Unknown	Q99714	Homo sapiens
MMDBp0192047	Peroxisomal bifunctional enzyme	Unknown	Q08426	Homo sapiens
MMDBp0192048	Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial	Unknown	Q16836	Homo sapiens
MMDBp0192056	Trifunctional enzyme subunit alpha, mitochondrial	Unknown	P40939	Homo sapiens
MMDBp0192134	Peroxisomal multifunctional enzyme type 2	Unknown	P51659	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0002503	3-Oxohexanoyl-CoA	Butyryl-CoA	acetyl-CoA acyltransferase 1	VMH	10806397 1121274 1679347 1735445 1979337 2048733 3194209 6378901 8241273
MMDBr0002689	(S)-Hydroxyhexanoyl-CoA	3-Oxohexanoyl-CoA	enoyl-CoA, hydratase/3-hydroxyacyl CoA dehydrogenase	VMH	10231530 10329704 1550553 1651711 7150615 8188243 8687463 9553139
MMDBr0007232	Butyryl-CoA	3-Oxohexanoyl-CoA	Not Available	VMH	30371894
MMDBr0010036	(S)-Hydroxyhexanoyl-CoA	3-Oxohexanoyl-CoA	enoyl-CoA, hydratase/3-hydroxyacyl CoA dehydrogenase	VMH	30371894
MMDBr0010037	3-Oxohexanoyl-CoA	Butyryl-CoA	acetyl-CoA acyltransferase 1	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	130	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human feces; pleural fluid plaque; bal; Human stool	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	256	Pig ; Human feces; Human ; Human subgingival plaque; Cattle ; Human saliva	Metabolic reconstruction
Bacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Actinobacteria	42	Human feces; Human	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	6	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	18	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	4		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Saccharina japonica	FooDB	31437929
Animal	Spirulina	FooDB	31437929
Animal	Lota lota	FooDB	31437929
Animal	Porphyra umbilicalis	FooDB	31437929
Animal	Chondrus crispus	FooDB	31437929
Animal	Laminaria	FooDB	31437929
Animal	Haliotis	FooDB	31437929
Animal	Strombidae	FooDB	31437929
Animal	Clupea harengus harengus	FooDB	31437929
Animal	Undaria pinnatifida	FooDB	31437929
Animal	Peprilus triacanthus	FooDB	31437929
Animal	Rhodophyta	FooDB	31437929
Animal	Myoxocephalus	FooDB	31437929
Animal	Eucheuma	FooDB	31437929
Plant	Brassica napus var. pabularia	FooDB	31437929
Plant	Oenothera biennis	FooDB	31437929
Plant	Diospyros kaki	FooDB	31437929
Plant	Ribes glandulosum	FooDB	31437929
Plant	Phaseolus vulgaris	FooDB	31437929
Plant	Theobroma cacao	FooDB	31437929
Plant	Virola surinamensis	FooDB	31437929
Plant	Verbena officinalis	FooDB	31437929
Plant	Daucus carota ssp. sativus	FooDB	31437929
Plant	Vaccinium oxycoccos	FooDB	31437929
Plant	Rumex acetosa	FooDB	31437929
Plant	Syzygium aromaticum	FooDB	31437929
Plant	Pyrus pyrifolia	FooDB	31437929
Plant	Vaccinium myrtillus	FooDB	31437929
Plant	Vaccinium parvifolium	FooDB	31437929
Plant	Aloysia triphylla	FooDB	31437929
Plant	Brassica oleracea var. capitata	FooDB	31437929
Plant	Capsicum chinense	FooDB	31437929
Plant	Vicia faba	FooDB	31437929
Plant	Theobroma grandiflorum	FooDB	31437929
Plant	Vaccinium reticulatum	FooDB	31437929
Plant	Solanum quitoense	FooDB	31437929
Plant	Ginkgo biloba	FooDB	31437929
Plant	Vigna unguiculata ssp. cylindrica	FooDB	31437929
Plant	Flammulina velutipes	FooDB	31437929
Plant	Satureja montana	FooDB	31437929
Plant		FooDB	31437929
Plant	Vitis vinifera	FooDB	31437929
Plant	Citrus japonica	FooDB	31437929
Plant	Prunus avium	FooDB	31437929
Plant	Perideridia oregana	FooDB	31437929
Plant	Vaccinium arboreum	FooDB	31437929
Plant	Pouteria sapota	FooDB	31437929
Plant	Wasabia japonica	FooDB	31437929
Plant	Piper nigrum	FooDB	31437929
Plant	Origanum onites	FooDB	31437929
Plant	Capsicum annuum	FooDB	31437929
Plant	Origanum vulgare	FooDB	31437929
Plant	Viburnum edule	FooDB	31437929
Plant	Dioscorea	FooDB	31437929
Plant	Brassica oleracea var. italica	FooDB	31437929
Plant	Momordica charantia	FooDB	31437929
Plant	Vaccinium uliginosum	FooDB	31437929
Plant	Castanea	FooDB	31437929
Plant	Rubus ursinus x idaeus	FooDB	31437929
Plant	Pleurotus ostreatus	FooDB	31437929
Plant	Cirsium	FooDB	31437929
Plant	Solanum melongena	FooDB	31437929
Plant	Opuntia	FooDB	31437929
Plant	Raphanus sativus var. sativus	FooDB	31437929
Plant	Colocasia esculenta	FooDB	31437929
Plant	Prunus persica var. persica	FooDB	31437929
Plant	Anthriscus cerefolium	FooDB	31437929
Plant	Nuphar lutea	FooDB	31437929
Plant	Lupinus albus	FooDB	31437929
Plant	Myristica fragrans	FooDB	31437929
Plant	Pachyrhizus erosus	FooDB	31437929
Plant	Cichorium endivia	FooDB	31437929
Plant	Apium graveolens	FooDB	31437929
Plant	Elaeis	FooDB	31437929
Plant	Cinnamomum	FooDB	31437929
Plant	Ribes uva-crispa	FooDB	31437929
Plant	Feijoa sellowiana	FooDB	31437929
Plant	Dysphania ambrosioides	FooDB	31437929
Plant	Raphanus sativus var. niger	FooDB	31437929
Plant	Photinia melanocarpa	FooDB	31437929
Plant	Salvia officinalis	FooDB	31437929
Plant	Rheum rhabarbarum	FooDB	31437929
Plant	Vaccinium	FooDB	31437929
Plant	Lablab purpureus	FooDB	31437929
Plant	Crocus sativus	FooDB	31437929
Plant	Citrus maxima	FooDB	31437929
Plant	Syzygium jambos	FooDB	31437929
Plant	Salix pulchra	FooDB	31437929
Plant	Castanea sativa	FooDB	31437929
Plant	Cydonia oblonga	FooDB	31437929
Plant	Annona muricata	FooDB	31437929
Plant	Fagus	FooDB	31437929
Plant	Cucurbita	FooDB	31437929
Plant	Opuntia cochenillifera	FooDB	31437929
Plant	Vaccinium ovatum	FooDB	31437929
Plant	Cocos nucifera	FooDB	31437929
Plant	Phaseolus coccineus	FooDB	31437929
Plant	Thymus pulegioides	FooDB	31437929
Plant	Tamarindus indica	FooDB	31437929
Plant	Mespilus germanica	FooDB	31437929
Plant	Brassica rapa var. perviridis	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Mentha aquatica	FooDB	31437929
Plant	Salvia elegans	FooDB	31437929
Plant	Mentha	FooDB	31437929
Plant	Sagittaria latifolia	FooDB	31437929
Plant	Solanum tuberosum	FooDB	31437929
Plant	Psidium guajava	FooDB	31437929
Plant	Olea europaea	FooDB	31437929
Plant	Sambucus	FooDB	31437929
Plant	Pinus	FooDB	31437929
Plant	Syzygium cumini	FooDB	31437929
Plant	Tilia tomentosa	FooDB	31437929
Plant	Typha angustifolia	FooDB	31437929
Plant	Daucus carota	FooDB	31437929
Plant	Empetrum nigrum	FooDB	31437929
Plant	Valerianella locusta	FooDB	31437929
Plant	Myrica rubra	FooDB	31437929
Plant	Vaccinium vitis-idaea	FooDB	31437929
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929
Plant	Sisymbrium	FooDB	31437929
Plant	Vanilla	FooDB	31437929
Plant	Carya	FooDB	31437929
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929
Plant	Physalis philadelphica var. immaculata	FooDB	31437929
Plant	Raphanus sativus	FooDB	31437929
Plant	Vigna radiata	FooDB	31437929
Plant	Borago officinalis	FooDB	31437929
Plant	Prunus dulcis	FooDB	31437929
Plant	Hyssopus officinalis	FooDB	31437929
Plant	Manihot esculenta	FooDB	31437929
Plant	Beta vulgaris ssp. cicla	FooDB	31437929
Plant	Scorzonera hispanica	FooDB	31437929
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	31437929
Plant	Angelica keiskei	FooDB	31437929
Plant	Ipomoea aquatica	FooDB	31437929
Plant	Musa x paradisiaca	FooDB	31437929
Plant	Cuminum cyminum	FooDB	31437929
Plant	Rubus spectabilis	FooDB	31437929
Plant	Allium sativum	FooDB	31437929
Plant	Arachis hypogaea	FooDB	31437929
Plant	Rubus idaeus	FooDB	31437929
Plant	Cantharellus cibarius	FooDB	31437929
Plant	Sinapis alba	FooDB	31437929
Plant	Fragaria x ananassa	FooDB	31437929
Plant	Pyrus communis	FooDB	31437929
Plant	Brassica ruvo	FooDB	31437929
Plant	Apium graveolens var. secalinum	FooDB	31437929
Plant	Morus nigra	FooDB	31437929
Plant	Solanum lycopersicum	FooDB	31437929
Plant	Abelmoschus esculentus	FooDB	31437929
Plant	Moringa oleifera	FooDB	31437929
Plant	Pinus edulis	FooDB	31437929
Plant	Passiflora edulis	FooDB	31437929
Plant	Opuntia macrorhiza	FooDB	31437929
Plant	Vigna angularis	FooDB	31437929
Plant	Manilkara zapota	FooDB	31437929
Plant	Mentha spicata	FooDB	31437929
Plant	Cucurbita pepo var. clypeata	FooDB	31437929
Plant	Helianthus annuus	FooDB	31437929
Plant	Corylus	FooDB	31437929
Plant	Malus	FooDB	31437929
Plant	Pisum sativum	FooDB	31437929
Plant	Sambucus nigra	FooDB	31437929
Plant	Allium cepa	FooDB	31437929
Plant	Juglans	FooDB	31437929
Plant	Ribes nigrum	FooDB	31437929
Plant	Zingiber officinale	FooDB	31437929
Plant	Mangifera indica	FooDB	31437929
Plant	Petroselinum crispum	FooDB	31437929
Plant	Chamaemelum nobile	FooDB	31437929
Plant	Illicium verum	FooDB	31437929
Plant	Laurus nobilis	FooDB	31437929
Plant		FooDB	31437929
Plant	Auricularia auricula-judae	FooDB	31437929
Plant	Attalea speciosa	FooDB	31437929
Plant	Juglans ailanthifolia	FooDB	31437929
Plant	Melissa officinalis	FooDB	31437929
Plant	Hippophae rhamnoides	FooDB	31437929
Plant	Polygonum alpinum	FooDB	31437929
Plant	Brassica juncea	FooDB	31437929
Plant	Pediomelum esculentum	FooDB	31437929
Plant	Spinacia oleracea	FooDB	31437929
Plant	Auricularia polytricha	FooDB	31437929
Plant	Camellia oleifera	FooDB	31437929
Plant	Vaccinium corymbosum	FooDB	31437929
Plant	Chrysanthemum coronarium	FooDB	31437929
Plant	Eleocharis dulcis	FooDB	31437929
Plant	Thymus vulgaris	FooDB	31437929
Plant	Actinidia chinensis	FooDB	31437929
Plant	Carica papaya	FooDB	31437929
Plant	Pimenta dioica	FooDB	31437929
Plant	Medicago sativa	FooDB	31437929
Plant	Vigna mungo	FooDB	31437929
Plant	Rubus arcticus	FooDB	31437929
Plant	Agaricus bisporus	FooDB	31437929
Plant	Cajanus cajan	FooDB	31437929
Plant	Rumex articus	FooDB	31437929
Plant	Origanum majorana	FooDB	31437929
Plant	Armoracia rusticana	FooDB	31437929
Plant	Hibiscus sabdariffa	FooDB	31437929
Plant	Benincasa hispida	FooDB	31437929
Plant	Prunus persica	FooDB	31437929
Plant	Canarium ovatum	FooDB	31437929
Plant	Ribes aureum var. villosum	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Foeniculum vulgare	FooDB	31437929
Plant		FooDB	31437929
Plant	Phoenix dactylifera	FooDB	31437929
Plant	Vaccinium macrocarpon	FooDB	31437929
Plant	Arctium lappa	FooDB	31437929
Plant	Brassica oleracea var. gongylodes	FooDB	31437929
Plant	Juglans cinerea	FooDB	31437929
Plant	Prunus cerasus	FooDB	31437929
Plant	Eruca vesicaria ssp. sativa	FooDB	31437929
Plant	Rosmarinus officinalis	FooDB	31437929
Plant	Artocarpus altilis	FooDB	31437929
Plant	Citrus x paradisi	FooDB	31437929
Plant	Vigna unguiculata	FooDB	31437929
Plant	Cynara scolymus	FooDB	31437929
Plant	Cyathea	FooDB	31437929
Plant	Metroxylon sagu	FooDB	31437929
Plant	Vitis rotundifolia	FooDB	31437929
Plant	Brosimum alicastrum	FooDB	31437929
Plant	Ficus carica	FooDB	31437929
Plant	Lentinus edodes	FooDB	31437929
Plant	Psidium cattleianum	FooDB	31437929
Plant	Beta vulgaris var. rubra	FooDB	31437929
Plant	Castanea mollissima	FooDB	31437929
Plant	Lepidium sativum	FooDB	31437929
Plant	Morus	FooDB	31437929
Plant	Helianthus tuberosus	FooDB	31437929
Plant	Phytolacca americana	FooDB	31437929
Plant	Grifola frondosa	FooDB	31437929
Plant	Vitis labrusca	FooDB	31437929
Plant	Tetragonia tetragonioides	FooDB	31437929
Plant	Artemisia vulgaris	FooDB	31437929
Plant	Cucumis metuliferus	FooDB	31437929
Plant		FooDB	31437929
Plant	Nephelium lappaceum	FooDB	31437929
Plant	Myrica	FooDB	31437929
Plant	Corylus avellana	FooDB	31437929
Plant	Castanea crenata	FooDB	31437929
Plant	Litchi chinensis	FooDB	31437929
Plant	Juglans regia	FooDB	31437929
Plant	Quercus	FooDB	31437929
Plant	Trigonella foenum-graecum	FooDB	31437929
Plant	Vaccinium angustifolium	FooDB	31437929
Plant	Malpighia emarginata	FooDB	31437929
Plant	Physalis	FooDB	31437929
Plant	Brassica oleracea var. sabauda	FooDB	31437929
Plant	Thelesperma	FooDB	31437929
Plant	Brassica napus	FooDB	31437929
Plant	Asparagus officinalis	FooDB	31437929
Plant	Chamerion angustifolium	FooDB	31437929
Plant	Levisticum officinale	FooDB	31437929
Plant	Pimpinella anisum	FooDB	31437929
Plant	Vaccinium elliottii	FooDB	31437929
Plant	Artemisia dracunculus	FooDB	31437929
Plant	Matricaria recutita	FooDB	31437929
Plant	Citrus aurantiifolia	FooDB	31437929
Plant	Ziziphus zizyphus	FooDB	31437929
Plant	Lactuca sativa	FooDB	31437929
Plant	Dimocarpus longan	FooDB	31437929
Plant	Eragrostis tef	FooDB	31437929
Plant	Salvia hispanica	FooDB	31437929
Plant	Pistacia vera	FooDB	31437929
Plant	Cynara cardunculus	FooDB	31437929
Plant	Malus pumila	FooDB	31437929
Plant	Vitellaria paradoxa	FooDB	31437929
Plant	Pangium edule	FooDB	31437929
Plant	Allium	FooDB	31437929
Plant	Brassica oleracea var. viridis	FooDB	31437929
Plant	Punica granatum	FooDB	31437929
Plant	Agave	FooDB	31437929
Plant		FooDB	31437929
Plant	Hedysarum alpinum	FooDB	31437929
Plant	Diospyros	FooDB	31437929
Plant	Vigna aconitifolia	FooDB	31437929
Plant	Amaranthus	FooDB	31437929
Plant	Gossypium	FooDB	31437929
Plant	Beta vulgaris	FooDB	31437929
Plant	Mammea americana	FooDB	31437929
Plant	Brassica alboglabra	FooDB	31437929
Plant	Annona squamosa	FooDB	31437929
Plant	Apium graveolens var. dulce	FooDB	31437929
Plant	Vitis	FooDB	31437929
Plant	Xanthosoma sagittifolium	FooDB	31437929
Plant	Basella alba	FooDB	31437929
Plant	Cucumis sativus	FooDB	31437929
Plant	Citrus latifolia	FooDB	31437929
Plant	Carya illinoinensis	FooDB	31437929
Plant	Capsicum baccatum var. baccatum	FooDB	31437929
Plant	Byrsonima crassifolia	FooDB	31437929
Plant	Capsicum pubescens	FooDB	31437929
Plant	Cinnamomum aromaticum	FooDB	31437929
Plant	Ribes rubrum	FooDB	31437929
Plant	Crateva religiosa	FooDB	31437929
Plant		FooDB	31437929
Plant	Vitis aestivalis	FooDB	31437929
Plant	Brassica rapa var. chinensis	FooDB	31437929
Plant	Eugenia javanica	FooDB	31437929
Plant	Portulaca oleracea	FooDB	31437929
Plant	Ipomoea batatas	FooDB	31437929
Plant	Mentha arvensis	FooDB	31437929
Plant	Pastinaca sativa	FooDB	31437929
Plant	Cucurbita maxima	FooDB	31437929
Plant	Vaccinium stamineum	FooDB	31437929
Plant	Solanum lycopersicum var. cerasiforme	FooDB	31437929
Plant	Chenopodium album	FooDB	31437929
Plant	Psophocarpus tetragonolobus	FooDB	31437929
Plant	Allium ampeloprasum	FooDB	31437929
Plant	Brassica oleracea	FooDB	31437929
Plant	Sechium edule	FooDB	31437929
Plant	Lactuca sativa l. var. longifolia	FooDB	31437929
Plant	Grataegosorbus mitschurinii	FooDB	31437929
Plant	Diospyros virginiana	FooDB	31437929
Plant	Origanum x majoricum	FooDB	31437929
Plant	Rubus x loganobaccus	FooDB	31437929
Plant	Tragopogon porrifolius	FooDB	31437929
Plant	Taraxacum officinale	FooDB	31437929
Plant	Rumex	FooDB	31437929
Plant	Allium ascalonicum	FooDB	31437929
Plant	Curcuma longa	FooDB	31437929
Plant	Rubus chamaemorus	FooDB	31437929
Plant	Elettaria cardamomum	FooDB	31437929
Plant	Citrullus lanatus var. fistulosus	FooDB	31437929
Plant	Ananas comosus	FooDB	31437929
Plant	Persea americana	FooDB	31437929
Plant	Amelanchier alnifolia	FooDB	31437929
Plant	Eugenia uniflora	FooDB	31437929
Plant	Annona reticulata	FooDB	31437929
Plant	Cichorium intybus	FooDB	31437929
Plant	Sesbania bispinosa	FooDB	31437929
Plant	Chenopodium quinoa	FooDB	31437929
Plant	Brassica oleracea var. botrytis	FooDB	31437929
Plant	Ribes x nidigrolaria	FooDB	31437929
Plant	Garcinia mangostana	FooDB	31437929
Plant	Cucumis melo	FooDB	31437929
Plant	Dioscorea pentaphylla	FooDB	31437929
Plant	Corchorus olitorius	FooDB	31437929
Plant	Juglans nigra	FooDB	31437929
Plant	Lathyrus sativus	FooDB	31437929
Plant	Allium tuberosum	FooDB	31437929
Plant	Cinnamomum verum	FooDB	31437929
Plant	Glycine max	FooDB	31437929
Plant	Petasites japonicus	FooDB	31437929
Plant	Gaylussacia baccata	FooDB	31437929
Plant	Prunus tomentosa	FooDB	31437929
Plant	Ocimum basilicum	FooDB	31437929
Plant	Mentha x piperita	FooDB	31437929
Plant	Maranta arundinacea	FooDB	31437929
Plant	Matteuccia struthiopteris	FooDB	31437929
Plant	Cucurbita moschata	FooDB	31437929
Plant	Macadamia	FooDB	31437929
Plant	Tilia	FooDB	31437929
Plant	Citrus limon	FooDB	31437929
Plant	Vaccinium myrtilloides	FooDB	31437929
Plant	Capsicum annuum var. annuum	FooDB	31437929
Plant	Apium graveolens var. rapaceum	FooDB	31437929
Plant	Papaver	FooDB	31437929
Plant	Rosa	FooDB	31437929
Plant	Nelumbo	FooDB	31437929
Plant	Brassica oleracea var. conica	FooDB	31437929
Plant	Sesamum orientale	FooDB	31437929
Plant	Annona cherimola	FooDB	31437929
Plant	Brassica rapa var. pekinensis	FooDB	31437929
Plant	Brassica rapa	FooDB	31437929
Plant	Lippia graveolens	FooDB	31437929
Plant	Prunus	FooDB	31437929
Plant	Capparis spinosa	FooDB	31437929
Plant	Citrus sinensis	FooDB	31437929
Plant	Lens culinaris	FooDB	31437929
Plant	Vaccinium deliciosum	FooDB	31437929
Plant	Phaseolus lunatus	FooDB	31437929
Plant	Artocarpus heterophyllus	FooDB	31437929
Plant	Prunus virginiana	FooDB	31437929
Plant	Musa acuminata	FooDB	31437929
Plant	Citrullus lanatus	FooDB	31437929
Plant	Linum usitatissimum	FooDB	31437929
Plant	Vigna unguiculata ssp. unguiculata	FooDB	31437929
Plant	Macadamia tetraphylla	FooDB	31437929
Plant	Phyllostachys edulis	FooDB	31437929
Plant	Lagenaria siceraria	FooDB	31437929
Plant	Prunus domestica	FooDB	31437929
Plant	Prunus armeniaca	FooDB	31437929
Plant	Carum carvi	FooDB	31437929
Plant	Allium schoenoprasum	FooDB	31437929
Plant	Carissa macrocarpa	FooDB	31437929
Plant	Citrus reticulata	FooDB	31437929
Plant	Satureja hortensis	FooDB	31437929
Plant	Averrhoa carambola	FooDB	31437929
Plant	Brassica rapa var. rapa	FooDB	31437929
Plant	Sorbus aucuparia	FooDB	31437929
Plant	Anethum graveolens	FooDB	31437929
Plant	Nelumbo nucifera	FooDB	31437929
Plant	Coriandrum sativum	FooDB	31437929
Plant	Bertholletia excelsa	FooDB	31437929
Plant	Brassica oleracea var. costata	FooDB	31437929
Plant	Panax	FooDB	31437929
Plant	Ceratonia siliqua	FooDB	31437929
Plant	Cymbopogon citratus	FooDB	31437929
Plant	Luffa aegyptiaca	FooDB	31437929
Plant	Anacardium occidentale	FooDB	31437929
Plant	Carthamus tinctorius	FooDB	31437929
Plant	Rubus occidentalis	FooDB	31437929
Plant	Vigna umbellata	FooDB	31437929
Plant	Cicer arietinum	FooDB	31437929
Plant	Allium fistulosum	FooDB	31437929
Plant	Capsicum	FooDB	31437929
Plant	Vaccinium alaskaense	FooDB	31437929
Plant	Lupinus	FooDB	31437929
Plant	Tilia cordata	FooDB	31437929
Plant	Camellia sinensis	FooDB	31437929
Plant	Prunus persica var. nucipersica	FooDB	31437929
Plant	Durio zibethinus	FooDB	31437929
Plant	Eriobotrya japonica	FooDB	31437929
Plant	Solanum lycopersicum var. lycopersicum	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0003943

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

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 3-Oxohexanoyl-CoA (MMDBc0029744)

MOL for #<Metabolite:0x00007f66c8029780>

3D MOL for #<Metabolite:0x00007f66c8029780>

3D SDF for #<Metabolite:0x00007f66c8029780>

3D-SDF for #<Metabolite:0x00007f66c8029780>

PDB for #<Metabolite:0x00007f66c8029780>

3D PDB for #<Metabolite:0x00007f66c8029780>

SMILES for #<Metabolite:0x00007f66c8029780>

INCHI for #<Metabolite:0x00007f66c8029780>

Structure for #<Metabolite:0x00007f66c8029780>

3D Structure for #<Metabolite:0x00007f66c8029780>