Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:08:36 UTC

Update Date

2022-03-07 03:17:53 UTC

HMDB ID

HMDB0062372

Secondary Accession Numbers

HMDB62372

Metabolite Identification

Common Name

3-oxo-hexanoyl-CoA

Description

(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxohexanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid 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 (2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxohexanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid is a strong basic compound (based on its pKa).

Structure

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


  Mrv1652303211707082D          

 61 63  0  0  1  0            999 V2000
    8.1723   -3.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -4.0618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4579   -3.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   -2.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6013   -4.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3158   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0302   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7447   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7447   -2.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4592   -4.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1736   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8881   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6026   -3.6493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3171   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3171   -4.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0315   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7460   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7460   -4.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4605   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1749   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8894   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473   -4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9973   -4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -5.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.9493    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6329   -6.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829   -6.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -7.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7434   -8.1868    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309   -7.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1559   -8.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   -8.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   -9.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -9.8368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2713   -9.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2282  -10.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213  -10.8288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5974  -10.8720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857  -11.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982  -12.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462  -12.9101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925  -12.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388  -12.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526  -13.7305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714  -12.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576  -11.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113  -11.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787  -11.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088  -10.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -9.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883  -10.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -9.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7323  -10.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -8.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -8.1422    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544   -8.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503   -7.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154   -7.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 42 51  1  0  0  0  0
 45 51  1  0  0  0  0
 40 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 37 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  2  0  0  0  0
M  END

HMDB0062372
     RDKit          3D
3-oxo-hexanoyl-CoA
100102  0  0  0  0  0  0  0  0999 V2000
   15.2693    3.1329   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5263    2.1271    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    0.9115    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2270    1.2839    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8790    2.4537    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1788    0.2427    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8648    0.0498   -1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5228    0.5623   -2.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836   -0.9519   -1.8879 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460   -1.1409   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5986    0.1612   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391    0.0290    0.8953 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804   -0.5384    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1873   -1.0213   -0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779   -0.6199    2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    0.1777    1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166   -0.1871    0.8984 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -0.5182    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -1.0497   -1.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -0.4110    0.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1033    0.5116    1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -1.7476    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135   -2.7569   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -2.1660    1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -1.6133    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -1.1436   -0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -0.9758   -0.1204 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.4118    0.4345   -0.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -1.3650    1.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895   -1.9836   -1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0777   -2.8472   -0.6189 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.9657   -4.3022   -1.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367   -2.8368    1.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -2.2593   -1.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3918   -1.8055   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6542   -1.3318   -0.9362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5852   -0.8597   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4263    0.0019   -0.6717 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7344    1.1824    0.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0593    2.3541    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6147    3.2337    0.9483 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6675    2.6202    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5546    3.1014    2.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4352    4.4319    2.9638 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5183    2.2461    2.8715 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5806    0.9987    2.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7109    0.5427    1.4420 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7318    1.3479    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8440    0.4033   -1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6768   -0.0789   -3.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4951   -0.2953   -1.9841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4545    0.5845   -1.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5140    0.8125   -3.1912 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.2979   -0.0745   -3.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3356    0.3909   -4.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9791    2.4100   -3.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7709    2.7207   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6189    3.9263   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2362    3.6065   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5857    1.7833    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3819    2.5678    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0090    0.5011   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8399    0.0951    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3291    0.3461    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6582   -0.7486    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500   -1.9668   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9366   -1.3837    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2832    1.0069   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727    0.3709   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1509   -0.5298   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -1.6726    2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -0.2232    2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.1348    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    1.2904    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -0.4563   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -0.0346   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.3701    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -2.5565   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -3.7391   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879   -2.9542   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.2337    2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -2.6650    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -2.8670    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -0.8417    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -2.5259    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -0.9502    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -3.6995    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9233   -1.0569    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6064   -2.7011    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1308   -2.2617   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4159   -0.5257   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1928    2.5915   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6791    4.7200    3.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0705    5.2052    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3648    0.3434    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7422    1.5022   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7690   -1.0552   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3937   -0.7624   -2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0630    1.0465   -4.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868    2.4233   -3.7898 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  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  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
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 19 75  1  0
 20 76  1  6
 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  6
 38 91  1  6
 40 92  1  0
 44 93  1  0
 44 94  1  0
 46 95  1  0
 49 96  1  0
 50 97  1  0
 51 98  1  6
 55 99  1  0
 56100  1  0
M  END


  Mrv1652303211707082D          

 61 63  0  0  1  0            999 V2000
    8.1723   -3.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -4.0618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4579   -3.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   -2.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6013   -4.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3158   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0302   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7447   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7447   -2.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4592   -4.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1736   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8881   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6026   -3.6493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3171   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3171   -4.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0315   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7460   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7460   -4.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4605   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1749   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8894   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473   -4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9973   -4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -5.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.9493    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6329   -6.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829   -6.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -7.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7434   -8.1868    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309   -7.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1559   -8.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   -8.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   -9.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -9.8368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2713   -9.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2282  -10.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213  -10.8288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5974  -10.8720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857  -11.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982  -12.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462  -12.9101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925  -12.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388  -12.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526  -13.7305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714  -12.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576  -11.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113  -11.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787  -11.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088  -10.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -9.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883  -10.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -9.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7323  -10.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -8.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -8.1422    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544   -8.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503   -7.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154   -7.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 42 51  1  0  0  0  0
 45 51  1  0  0  0  0
 40 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 37 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062372

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O

> <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-VIIGDLKUSA-N

> <FORMULA>
C27H44N7O18P3S

> <MOLECULAR_WEIGHT>
879.66

> <EXACT_MASS>
879.167639773

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
77.95807727779858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxohexanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-2.8799982855029262

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8916023327705753

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8196398769997768

> <JCHEM_PKA_STRONGEST_BASIC>
4.158013437371532

> <JCHEM_POLAR_SURFACE_AREA>
387.67999999999995

> <JCHEM_REFRACTIVITY>
192.3745

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxohexanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062372
     RDKit          3D
3-oxo-hexanoyl-CoA
100102  0  0  0  0  0  0  0  0999 V2000
   15.2693    3.1329   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5263    2.1271    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    0.9115    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2270    1.2839    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8790    2.4537    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1788    0.2427    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8648    0.0498   -1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5228    0.5623   -2.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836   -0.9519   -1.8879 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460   -1.1409   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5986    0.1612   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391    0.0290    0.8953 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804   -0.5384    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1873   -1.0213   -0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779   -0.6199    2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    0.1777    1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166   -0.1871    0.8984 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -0.5182    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -1.0497   -1.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -0.4110    0.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1033    0.5116    1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -1.7476    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135   -2.7569   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -2.1660    1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -1.6133    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -1.1436   -0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -0.9758   -0.1204 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.4118    0.4345   -0.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -1.3650    1.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895   -1.9836   -1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0777   -2.8472   -0.6189 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.9657   -4.3022   -1.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367   -2.8368    1.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -2.2593   -1.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3918   -1.8055   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6542   -1.3318   -0.9362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5852   -0.8597   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4263    0.0019   -0.6717 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7344    1.1824    0.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0593    2.3541    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6147    3.2337    0.9483 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6675    2.6202    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5546    3.1014    2.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4352    4.4319    2.9638 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5183    2.2461    2.8715 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5806    0.9987    2.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7109    0.5427    1.4420 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7318    1.3479    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8440    0.4033   -1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6768   -0.0789   -3.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4951   -0.2953   -1.9841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4545    0.5845   -1.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5140    0.8125   -3.1912 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.2979   -0.0745   -3.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3356    0.3909   -4.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9791    2.4100   -3.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7709    2.7207   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6189    3.9263   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2362    3.6065   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5857    1.7833    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3819    2.5678    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0090    0.5011   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8399    0.0951    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3291    0.3461    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6582   -0.7486    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500   -1.9668   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9366   -1.3837    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2832    1.0069   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727    0.3709   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1509   -0.5298   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -1.6726    2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -0.2232    2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.1348    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    1.2904    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -0.4563   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -0.0346   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.3701    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -2.5565   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -3.7391   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879   -2.9542   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.2337    2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -2.6650    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -2.8670    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -0.8417    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -2.5259    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -0.9502    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -3.6995    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9233   -1.0569    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6064   -2.7011    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1308   -2.2617   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4159   -0.5257   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1928    2.5915   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6791    4.7200    3.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0705    5.2052    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3648    0.3434    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7422    1.5022   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7690   -1.0552   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3937   -0.7624   -2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0630    1.0465   -4.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868    2.4233   -3.7898 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  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  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
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 19 75  1  0
 20 76  1  6
 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  6
 38 91  1  6
 40 92  1  0
 44 93  1  0
 44 94  1  0
 46 95  1  0
 49 96  1  0
 50 97  1  0
 51 98  1  6
 55 99  1  0
 56100  1  0
M  END

HEADER    PROTEIN                                 21-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-17         0                                  
HETATM    1  H   UNK     0      15.255  -6.042   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      15.255  -7.582   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.921  -6.812   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      16.589  -6.812   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      16.589  -5.272   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      17.922  -7.582   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      19.256  -6.812   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.590  -7.582   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.923  -6.812   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      21.923  -5.272   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      23.257  -7.582   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      24.591  -6.812   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.924  -7.582   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0      27.258  -6.812   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      28.592  -7.582   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      28.592  -9.122   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      29.926  -6.812   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.259  -7.582   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      31.259  -9.122   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      32.593  -6.812   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.927  -7.582   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.260  -6.812   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.255  -9.122   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.715  -9.122   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.795  -9.122   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.255 -10.662   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.921 -11.432   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      13.921 -12.972   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      12.381 -12.972   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      15.461 -12.972   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.921 -14.512   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0      12.588 -15.282   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0      11.818 -13.948   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.358 -16.616   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.254 -16.052   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.254 -17.592   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.920 -18.362   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0       9.840 -16.824   0.000  0.00  0.00           H+0
HETATM   39  O   UNK     0       9.759 -19.894   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.253 -20.214   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0       6.715 -20.294   0.000  0.00  0.00           H+0
HETATM   42  N   UNK     0       7.627 -21.621   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       8.397 -22.954   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       7.366 -24.099   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       5.959 -23.472   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.552 -24.099   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       4.391 -25.630   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       3.307 -23.194   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       3.468 -21.662   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       4.874 -21.036   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       6.120 -21.941   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.483 -18.880   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0       6.931 -17.442   0.000  0.00  0.00           H+0
HETATM   54  O   UNK     0       5.951 -18.719   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.513 -17.736   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0       8.834 -19.242   0.000  0.00  0.00           H+0
HETATM   57  O   UNK     0       8.193 -16.229   0.000  0.00  0.00           O+0
HETATM   58  P   UNK     0       9.338 -15.199   0.000  0.00  0.00           P+0
HETATM   59  O   UNK     0      10.368 -16.343   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       8.307 -14.054   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      10.482 -14.168   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   23                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    2   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   55                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42   52                                             
CONECT   41   40                                                            
CONECT   42   40   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   42   45                                                  
CONECT   52   40   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52   37   56   57                                             
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59   60   61                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   58                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

COMPND    HMDB0062372
HETATM    1  C1  UNL     1      15.269   3.133  -0.613  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.526   2.127   0.477  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.647   0.912   0.208  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.227   1.284   0.209  1.00  0.00           C  
HETATM    5  O1  UNL     1      12.879   2.454   0.359  1.00  0.00           O  
HETATM    6  C5  UNL     1      12.179   0.243   0.029  1.00  0.00           C  
HETATM    7  C6  UNL     1      11.865   0.050  -1.396  1.00  0.00           C  
HETATM    8  O2  UNL     1      12.523   0.562  -2.280  1.00  0.00           O  
HETATM    9  S1  UNL     1      10.484  -0.952  -1.888  1.00  0.00           S  
HETATM   10  C7  UNL     1       9.346  -1.141  -0.477  1.00  0.00           C  
HETATM   11  C8  UNL     1       8.599   0.161  -0.238  1.00  0.00           C  
HETATM   12  N1  UNL     1       7.739   0.029   0.895  1.00  0.00           N  
HETATM   13  C9  UNL     1       6.580  -0.538   0.807  1.00  0.00           C  
HETATM   14  O3  UNL     1       6.187  -1.021  -0.427  1.00  0.00           O  
HETATM   15  C10 UNL     1       5.778  -0.620   2.031  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.488   0.178   1.837  1.00  0.00           C  
HETATM   17  N2  UNL     1       3.617  -0.187   0.898  1.00  0.00           N  
HETATM   18  C12 UNL     1       2.845  -0.518   0.048  1.00  0.00           C  
HETATM   19  O4  UNL     1       3.237  -1.050  -1.194  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.328  -0.411   0.197  1.00  0.00           C  
HETATM   21  O5  UNL     1       1.103   0.512   1.243  1.00  0.00           O  
HETATM   22  C14 UNL     1       0.729  -1.748   0.565  1.00  0.00           C  
HETATM   23  C15 UNL     1       1.013  -2.757  -0.497  1.00  0.00           C  
HETATM   24  C16 UNL     1       1.322  -2.166   1.905  1.00  0.00           C  
HETATM   25  C17 UNL     1      -0.762  -1.613   0.802  1.00  0.00           C  
HETATM   26  O6  UNL     1      -1.357  -1.144  -0.357  1.00  0.00           O  
HETATM   27  P1  UNL     1      -3.039  -0.976  -0.120  1.00  0.00           P  
HETATM   28  O7  UNL     1      -3.412   0.434  -0.427  1.00  0.00           O  
HETATM   29  O8  UNL     1      -3.442  -1.365   1.476  1.00  0.00           O  
HETATM   30  O9  UNL     1      -3.789  -1.984  -1.227  1.00  0.00           O  
HETATM   31  P2  UNL     1      -5.078  -2.847  -0.619  1.00  0.00           P  
HETATM   32  O10 UNL     1      -4.966  -4.302  -1.080  1.00  0.00           O  
HETATM   33  O11 UNL     1      -5.137  -2.837   1.054  1.00  0.00           O  
HETATM   34  O12 UNL     1      -6.521  -2.259  -1.269  1.00  0.00           O  
HETATM   35  C18 UNL     1      -7.392  -1.805  -0.284  1.00  0.00           C  
HETATM   36  C19 UNL     1      -8.654  -1.332  -0.936  1.00  0.00           C  
HETATM   37  O13 UNL     1      -9.585  -0.860  -0.031  1.00  0.00           O  
HETATM   38  C20 UNL     1     -10.426   0.002  -0.672  1.00  0.00           C  
HETATM   39  N3  UNL     1     -10.734   1.182   0.117  1.00  0.00           N  
HETATM   40  C21 UNL     1     -10.059   2.354   0.097  1.00  0.00           C  
HETATM   41  N4  UNL     1     -10.615   3.234   0.948  1.00  0.00           N  
HETATM   42  C22 UNL     1     -11.667   2.620   1.528  1.00  0.00           C  
HETATM   43  C23 UNL     1     -12.555   3.101   2.470  1.00  0.00           C  
HETATM   44  N5  UNL     1     -12.435   4.432   2.964  1.00  0.00           N  
HETATM   45  N6  UNL     1     -13.518   2.246   2.871  1.00  0.00           N  
HETATM   46  C24 UNL     1     -13.581   0.999   2.360  1.00  0.00           C  
HETATM   47  N7  UNL     1     -12.711   0.543   1.442  1.00  0.00           N  
HETATM   48  C25 UNL     1     -11.732   1.348   1.006  1.00  0.00           C  
HETATM   49  C26 UNL     1      -9.844   0.403  -2.000  1.00  0.00           C  
HETATM   50  O14 UNL     1     -10.677  -0.079  -3.002  1.00  0.00           O  
HETATM   51  C27 UNL     1      -8.495  -0.295  -1.984  1.00  0.00           C  
HETATM   52  O15 UNL     1      -7.455   0.584  -1.834  1.00  0.00           O  
HETATM   53  P3  UNL     1      -6.514   0.813  -3.191  1.00  0.00           P  
HETATM   54  O16 UNL     1      -5.298  -0.074  -3.101  1.00  0.00           O  
HETATM   55  O17 UNL     1      -7.336   0.391  -4.618  1.00  0.00           O  
HETATM   56  O18 UNL     1      -5.979   2.410  -3.347  1.00  0.00           O  
HETATM   57  H1  UNL     1      14.771   2.721  -1.503  1.00  0.00           H  
HETATM   58  H2  UNL     1      14.619   3.926  -0.171  1.00  0.00           H  
HETATM   59  H3  UNL     1      16.236   3.606  -0.928  1.00  0.00           H  
HETATM   60  H4  UNL     1      16.586   1.783   0.344  1.00  0.00           H  
HETATM   61  H5  UNL     1      15.382   2.568   1.465  1.00  0.00           H  
HETATM   62  H6  UNL     1      15.009   0.501  -0.777  1.00  0.00           H  
HETATM   63  H7  UNL     1      14.840   0.095   0.943  1.00  0.00           H  
HETATM   64  H8  UNL     1      11.329   0.346   0.703  1.00  0.00           H  
HETATM   65  H9  UNL     1      12.658  -0.749   0.364  1.00  0.00           H  
HETATM   66  H10 UNL     1       8.650  -1.967  -0.676  1.00  0.00           H  
HETATM   67  H11 UNL     1       9.937  -1.384   0.410  1.00  0.00           H  
HETATM   68  H12 UNL     1       9.283   1.007  -0.079  1.00  0.00           H  
HETATM   69  H13 UNL     1       7.973   0.371  -1.173  1.00  0.00           H  
HETATM   70  H14 UNL     1       6.151  -0.530  -1.289  1.00  0.00           H  
HETATM   71  H15 UNL     1       5.542  -1.673   2.304  1.00  0.00           H  
HETATM   72  H16 UNL     1       6.361  -0.223   2.884  1.00  0.00           H  
HETATM   73  H17 UNL     1       3.994   0.135   2.880  1.00  0.00           H  
HETATM   74  H18 UNL     1       4.778   1.290   1.775  1.00  0.00           H  
HETATM   75  H19 UNL     1       3.271  -0.456  -2.020  1.00  0.00           H  
HETATM   76  H20 UNL     1       0.948  -0.035  -0.753  1.00  0.00           H  
HETATM   77  H21 UNL     1       1.479   1.370   0.897  1.00  0.00           H  
HETATM   78  H22 UNL     1       0.543  -2.556  -1.460  1.00  0.00           H  
HETATM   79  H23 UNL     1       0.543  -3.739  -0.142  1.00  0.00           H  
HETATM   80  H24 UNL     1       2.088  -2.954  -0.654  1.00  0.00           H  
HETATM   81  H25 UNL     1       1.468  -1.234   2.491  1.00  0.00           H  
HETATM   82  H26 UNL     1       2.304  -2.665   1.784  1.00  0.00           H  
HETATM   83  H27 UNL     1       0.632  -2.867   2.392  1.00  0.00           H  
HETATM   84  H28 UNL     1      -0.869  -0.842   1.595  1.00  0.00           H  
HETATM   85  H29 UNL     1      -1.233  -2.526   1.173  1.00  0.00           H  
HETATM   86  H30 UNL     1      -2.828  -0.950   2.104  1.00  0.00           H  
HETATM   87  H31 UNL     1      -4.751  -3.700   1.407  1.00  0.00           H  
HETATM   88  H32 UNL     1      -6.923  -1.057   0.355  1.00  0.00           H  
HETATM   89  H33 UNL     1      -7.606  -2.701   0.357  1.00  0.00           H  
HETATM   90  H34 UNL     1      -9.131  -2.262  -1.375  1.00  0.00           H  
HETATM   91  H35 UNL     1     -11.416  -0.526  -0.804  1.00  0.00           H  
HETATM   92  H36 UNL     1      -9.193   2.591  -0.502  1.00  0.00           H  
HETATM   93  H37 UNL     1     -12.679   4.720   3.917  1.00  0.00           H  
HETATM   94  H38 UNL     1     -12.071   5.205   2.331  1.00  0.00           H  
HETATM   95  H39 UNL     1     -14.365   0.343   2.709  1.00  0.00           H  
HETATM   96  H40 UNL     1      -9.742   1.502  -2.118  1.00  0.00           H  
HETATM   97  H41 UNL     1     -10.769  -1.055  -2.929  1.00  0.00           H  
HETATM   98  H42 UNL     1      -8.394  -0.762  -2.986  1.00  0.00           H  
HETATM   99  H43 UNL     1      -8.063   1.047  -4.743  1.00  0.00           H  
HETATM  100  H44 UNL     1      -5.087   2.423  -3.790  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   13
CONECT   13   14   15
CONECT   14   70
CONECT   15   16   71   72
CONECT   16   17   73   74
CONECT   17   18   18
CONECT   18   19   20
CONECT   19   75
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

HMDB0062372
     RDKit          3D
3-oxo-hexanoyl-CoA
100102  0  0  0  0  0  0  0  0999 V2000
   15.2693    3.1329   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5263    2.1271    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    0.9115    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2270    1.2839    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8790    2.4537    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1788    0.2427    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8648    0.0498   -1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5228    0.5623   -2.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836   -0.9519   -1.8879 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460   -1.1409   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5986    0.1612   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391    0.0290    0.8953 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804   -0.5384    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1873   -1.0213   -0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779   -0.6199    2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    0.1777    1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166   -0.1871    0.8984 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -0.5182    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -1.0497   -1.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -0.4110    0.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1033    0.5116    1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -1.7476    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135   -2.7569   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -2.1660    1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -1.6133    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -1.1436   -0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -0.9758   -0.1204 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.4118    0.4345   -0.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -1.3650    1.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895   -1.9836   -1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0777   -2.8472   -0.6189 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.9657   -4.3022   -1.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367   -2.8368    1.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -2.2593   -1.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3918   -1.8055   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6542   -1.3318   -0.9362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5852   -0.8597   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4263    0.0019   -0.6717 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7344    1.1824    0.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0593    2.3541    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6147    3.2337    0.9483 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6675    2.6202    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5546    3.1014    2.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4352    4.4319    2.9638 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5183    2.2461    2.8715 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5806    0.9987    2.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7109    0.5427    1.4420 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7318    1.3479    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8440    0.4033   -1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6768   -0.0789   -3.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4951   -0.2953   -1.9841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4545    0.5845   -1.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5140    0.8125   -3.1912 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.2979   -0.0745   -3.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3356    0.3909   -4.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9791    2.4100   -3.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7709    2.7207   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6189    3.9263   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2362    3.6065   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5857    1.7833    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3819    2.5678    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0090    0.5011   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8399    0.0951    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3291    0.3461    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6582   -0.7486    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500   -1.9668   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9366   -1.3837    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2832    1.0069   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727    0.3709   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1509   -0.5298   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -1.6726    2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -0.2232    2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.1348    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    1.2904    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -0.4563   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -0.0346   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.3701    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -2.5565   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -3.7391   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879   -2.9542   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.2337    2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -2.6650    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -2.8670    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -0.8417    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -2.5259    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -0.9502    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -3.6995    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9233   -1.0569    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6064   -2.7011    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1308   -2.2617   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4159   -0.5257   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1928    2.5915   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6791    4.7200    3.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0705    5.2052    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3648    0.3434    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7422    1.5022   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7690   -1.0552   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3937   -0.7624   -2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0630    1.0465   -4.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868    2.4233   -3.7898 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  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  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
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 19 75  1  0
 20 76  1  6
 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  6
 38 91  1  6
 40 92  1  0
 44 93  1  0
 44 94  1  0
 46 95  1  0
 49 96  1  0
 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
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxohexanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxohexanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxohexanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid	Generator

Chemical Formula

C₂₇H₄₄N₇O₁₈P₃S

Average Molecular Weight

879.66

Monoisotopic Molecular Weight

879.167639773

IUPAC Name

Traditional Name

(2R)-4-[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxohexanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O

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-VIIGDLKUSA-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
Pentose phosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
Organic pyrophosphate
Pentose monosaccharide
Monosaccharide phosphate
6-aminopurine
Purine
Imidazopyrimidine
Monoalkyl phosphate
Aminopyrimidine
1,3-dicarbonyl compound
Pyrimidine
Alkyl phosphate
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Fatty amide
Azole
Imidazole
Heteroaromatic compound
Oxolane
Amino acid or derivatives
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Carbothioic s-ester
Ketone
Secondary alcohol
Sulfenyl compound
Azacycle
Carboxylic acid derivative
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organic nitrogen compound
Organosulfur compound
Primary amine
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Alcohol
Amine
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Fatty acyl CoAs (LMFA07050018 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062372)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.43 g/l	ALOGPS
LogP	-0.04	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.1	ALOGPS
logP	-2.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	387.68 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	192.37 m³·mol⁻¹	ChemAxon
Polarizability	77.96 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]-	256.756	30932474
DeepCCS	[M+Na]+	230.53	30932474
AllCCS	[M+H]+	261.9	32859911
AllCCS	[M+H-H2O]+	262.4	32859911
AllCCS	[M+NH4]+	261.4	32859911
AllCCS	[M+Na]+	261.2	32859911
AllCCS	[M-H]-	260.3	32859911
AllCCS	[M+Na-2H]-	264.8	32859911
AllCCS	[M+HCOO]-	269.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.31 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6503 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.63 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	960.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	181.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	93.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	83.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	386.4 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	405.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	883.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	667.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	315.2 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	688.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	221.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	263.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	499.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	396.4 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	412.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-oxo-hexanoyl-CoA	[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O	5363.6	Standard polar	33892256
3-oxo-hexanoyl-CoA	[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O	4755.4	Standard non polar	33892256
3-oxo-hexanoyl-CoA	[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O	6517.4	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-oxo-hexanoyl-CoA 10V, Positive-QTOF	splash10-000i-1930000110-95fba976abe7e834497d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-hexanoyl-CoA 20V, Positive-QTOF	splash10-000i-1921000000-5b0116d4d65ab9efec89	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-hexanoyl-CoA 40V, Positive-QTOF	splash10-000i-1920000000-357613dc218834bda8f6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-hexanoyl-CoA 10V, Negative-QTOF	splash10-01sr-4910031350-fdad2da4e47854623ff2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-hexanoyl-CoA 20V, Negative-QTOF	splash10-001i-4910110010-ec72bdc102321294994a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-hexanoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-3edaae53349b16f0a51d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-hexanoyl-CoA 10V, Positive-QTOF	splash10-01q9-0000000190-04a26616a2cbd16c2502	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-hexanoyl-CoA 20V, Positive-QTOF	splash10-01po-3001102390-b56e7a9993584f590c25	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-hexanoyl-CoA 40V, Positive-QTOF	splash10-00di-0129000000-6168743afcbbbf19fa86	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-hexanoyl-CoA 10V, Negative-QTOF	splash10-004i-0000000090-0f2506942ef7ed069846	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-hexanoyl-CoA 20V, Negative-QTOF	splash10-00b9-8100106970-1e367b8214f4dd06f938	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-hexanoyl-CoA 40V, Negative-QTOF	splash10-00fu-9101401310-0c1cccc7592ae2cb7812	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061163

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3-oxo-hexanoyl-CoA (HMDB0062372)

MOL for HMDB0062372 (3-oxo-hexanoyl-CoA)

3D MOL for HMDB0062372 (3-oxo-hexanoyl-CoA)

3D SDF for HMDB0062372 (3-oxo-hexanoyl-CoA)

3D-SDF for HMDB0062372 (3-oxo-hexanoyl-CoA)

PDB for HMDB0062372 (3-oxo-hexanoyl-CoA)

3D PDB for HMDB0062372 (3-oxo-hexanoyl-CoA)

SMILES for HMDB0062372 (3-oxo-hexanoyl-CoA)

INCHI for HMDB0062372 (3-oxo-hexanoyl-CoA)

Structure for HMDB0062372 (3-oxo-hexanoyl-CoA)

3D Structure for HMDB0062372 (3-oxo-hexanoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra