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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:08:24 UTC

Update Date

2022-03-07 03:17:53 UTC

HMDB ID

HMDB0062370

Secondary Accession Numbers

HMDB62370

Metabolite Identification

Common Name

3-Oxoheptanoyl-CoA

Description

(3S)-3-isopropenyl-6-oxoheptanoyl-CoA belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. Thus, (3S)-3-isopropenyl-6-oxoheptanoyl-CoA is considered to be a fatty ester lipid molecule (3S)-3-isopropenyl-6-oxoheptanoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

 
  Mrv1533007211515222D          
 
 60 62  0  0  1  0            999 V2000
    8.0438  -12.1275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1888  -11.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6325  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3338  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0350  -11.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7775  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4788  -11.7150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1800  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8813  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6238  -12.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7775  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4788  -10.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1800  -11.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1800  -12.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4488  -12.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.2738  -12.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4488  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   -9.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4375   -9.1988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6850   -8.4150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0250   -7.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3650   -8.4150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4688   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1175   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9325   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575   -9.8588    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575   -9.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5825   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575  -10.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9313   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9313   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -8.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6325   -6.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300   -6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -7.3425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300   -8.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300   -6.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6238   -8.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4488   -8.4150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.4488   -7.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2738   -8.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4488  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050  -14.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8063  -12.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638  -11.7563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0638  -10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625  -10.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650  -10.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838  -11.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838  -11.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  6  0  0  0
 22 28  1  1  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 42  1  0  0  0  0
 39 43  1  0  0  0  0
 26 36  1  6  0  0  0
 27 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 19 48  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 52 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  6  0  0  0
  1 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 59 54  1  0  0  0  0
M  END

HMDB0062370
     RDKit          3D
3-Oxoheptanoyl-CoA
110112  0  0  0  0  0  0  0  0999 V2000
   12.7511    1.0121   -2.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7051    1.6191   -1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6240    3.1005   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6935    0.8379   -1.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5476    1.3036    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950    1.1444    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272    1.5876    2.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9785    1.5476    3.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7597    2.0119    2.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3323    0.9470   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4587    0.4068   -3.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8159    1.1429   -4.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1065   -1.2793   -3.5449 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278   -2.2153   -2.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542   -1.8681   -2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541   -2.6731   -0.9543 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -2.6390   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -1.8789   -1.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855   -3.4561    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -4.0762    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -3.3444    0.4387 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -2.7348   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039   -2.7555   -1.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842   -1.9715   -0.4805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4625   -1.6647   -1.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -0.7111    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    0.2155   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -0.8683    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -0.0229    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    1.1762    0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    1.8801    0.9116 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2195    1.7156   -0.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871    3.5277    1.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216    1.1092    2.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    1.6886    1.9595 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5530    2.1630    3.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935    2.9664    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684    0.4179    1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5685    0.7474    1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5174   -0.3814    1.6396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8187   -0.0819    2.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6370   -0.0577    0.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7171    0.8923    1.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9341    1.6711    2.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0313    2.4091    1.9426 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5409    2.1290    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6382    2.6132    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5085    3.5923    0.5662 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8343    2.0732   -1.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0229    1.1407   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9653    0.6997   -1.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6931    1.1696    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7165    0.3743   -0.1962 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2038    0.1417   -1.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5322   -0.5592    0.1343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8840   -1.8787   -0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8872   -2.6844   -1.1810 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1091   -1.7791   -2.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8698   -3.7578   -2.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7784   -3.6437   -0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5437    1.4854   -2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8152   -0.0838   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0280    3.2942   -2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1527    3.6085   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6503    3.5193   -2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9480   -0.2351   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0880    2.2776    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8752    0.5581    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0410    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7152    1.6350    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8764    1.2400    2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7535    0.8410    4.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1360    2.5522    3.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6403    0.3291   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0311    1.9997   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676   -2.1436   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4105   -3.3071   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3438   -2.1494   -2.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819   -0.7870   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488   -3.3136   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847   -4.2781    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -2.8560    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073   -4.8687   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -4.7993    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -3.2486    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -2.6470    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -1.7076   -2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.2165   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    0.2859   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    1.1885    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -0.9523    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    0.1111    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -1.6148    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    0.0869   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -0.6974    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    4.0711    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228    3.8099    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9005    1.6914    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5716    0.9707    3.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1942   -1.2796    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9949   -1.0740    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3520    1.7109    3.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5250    3.6093    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1242    4.3238    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1694    0.7117   -2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3507    1.3957   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8749    0.8150   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6197   -0.2219   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6692   -4.0191   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2219   -4.2261    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 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  2  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 42 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 57 60  1  0
 55 40  1  0
 52 43  1  0
 52 46  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  1
  5 67  1  0
  5 68  1  0
  6 69  1  0
  6 70  1  0
  8 71  1  0
  8 72  1  0
  8 73  1  0
 10 74  1  0
 10 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 16 80  1  0
 19 81  1  0
 19 82  1  0
 20 83  1  0
 20 84  1  0
 21 85  1  0
 24 86  1  1
 25 87  1  0
 27 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  0
 28 92  1  0
 28 93  1  0
 29 94  1  0
 29 95  1  0
 33 96  1  0
 37 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  1
 42101  1  6
 44102  1  0
 48103  1  0
 48104  1  0
 50105  1  0
 53106  1  6
 54107  1  0
 55108  1  6
 59109  1  0
 60110  1  0
M  END

 
  Mrv1533007211515222D          
 
 60 62  0  0  1  0            999 V2000
    8.0438  -12.1275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1888  -11.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6325  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3338  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0350  -11.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7775  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4788  -11.7150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1800  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8813  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6238  -12.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7775  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4788  -10.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1800  -11.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1800  -12.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4488  -12.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.2738  -12.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4488  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   -9.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4375   -9.1988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6850   -8.4150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0250   -7.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3650   -8.4150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4688   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1175   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9325   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575   -9.8588    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575   -9.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5825   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575  -10.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9313   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9313   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -8.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6325   -6.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300   -6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -7.3425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300   -8.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300   -6.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6238   -8.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4488   -8.4150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.4488   -7.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2738   -8.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4488  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050  -14.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8063  -12.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638  -11.7563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0638  -10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625  -10.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650  -10.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838  -11.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838  -11.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  6  0  0  0
 22 28  1  1  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 42  1  0  0  0  0
 39 43  1  0  0  0  0
 26 36  1  6  0  0  0
 27 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 19 48  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 52 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  6  0  0  0
  1 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 59 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062370

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26-,30+/m0/s1

> <INCHI_KEY>
VMTHAXKUEKKCEY-PNPVFPMQSA-N

> <FORMULA>
C31H50N7O18P3S

> <MOLECULAR_WEIGHT>
933.75

> <EXACT_MASS>
933.214589966

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
85.21524088297451

> <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[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-4.210157775499257

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9035538370263239

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207476508908789

> <JCHEM_PKA_STRONGEST_BASIC>
4.945907435196925

> <JCHEM_POLAR_SURFACE_AREA>
380.7

> <JCHEM_REFRACTIVITY>
209.33010000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062370
     RDKit          3D
3-Oxoheptanoyl-CoA
110112  0  0  0  0  0  0  0  0999 V2000
   12.7511    1.0121   -2.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7051    1.6191   -1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6240    3.1005   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6935    0.8379   -1.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5476    1.3036    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950    1.1444    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272    1.5876    2.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9785    1.5476    3.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7597    2.0119    2.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3323    0.9470   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4587    0.4068   -3.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8159    1.1429   -4.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1065   -1.2793   -3.5449 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278   -2.2153   -2.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542   -1.8681   -2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541   -2.6731   -0.9543 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -2.6390   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -1.8789   -1.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855   -3.4561    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -4.0762    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -3.3444    0.4387 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -2.7348   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039   -2.7555   -1.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842   -1.9715   -0.4805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4625   -1.6647   -1.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -0.7111    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    0.2155   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -0.8683    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -0.0229    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    1.1762    0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    1.8801    0.9116 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2195    1.7156   -0.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871    3.5277    1.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216    1.1092    2.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    1.6886    1.9595 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5530    2.1630    3.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935    2.9664    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684    0.4179    1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5685    0.7474    1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5174   -0.3814    1.6396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8187   -0.0819    2.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6370   -0.0577    0.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7171    0.8923    1.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9341    1.6711    2.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0313    2.4091    1.9426 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5409    2.1290    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6382    2.6132    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5085    3.5923    0.5662 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8343    2.0732   -1.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0229    1.1407   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9653    0.6997   -1.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6931    1.1696    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7165    0.3743   -0.1962 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2038    0.1417   -1.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5322   -0.5592    0.1343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8840   -1.8787   -0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8872   -2.6844   -1.1810 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1091   -1.7791   -2.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8698   -3.7578   -2.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7784   -3.6437   -0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5437    1.4854   -2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8152   -0.0838   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0280    3.2942   -2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1527    3.6085   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6503    3.5193   -2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9480   -0.2351   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0880    2.2776    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8752    0.5581    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0410    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7152    1.6350    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8764    1.2400    2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7535    0.8410    4.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1360    2.5522    3.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6403    0.3291   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0311    1.9997   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676   -2.1436   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4105   -3.3071   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3438   -2.1494   -2.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819   -0.7870   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488   -3.3136   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847   -4.2781    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -2.8560    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073   -4.8687   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -4.7993    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -3.2486    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -2.6470    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -1.7076   -2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.2165   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    0.2859   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    1.1885    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -0.9523    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    0.1111    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -1.6148    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    0.0869   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -0.6974    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    4.0711    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228    3.8099    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9005    1.6914    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5716    0.9707    3.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1942   -1.2796    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9949   -1.0740    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3520    1.7109    3.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5250    3.6093    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1242    4.3238    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1694    0.7117   -2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3507    1.3957   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8749    0.8150   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6197   -0.2219   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6692   -4.0191   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2219   -4.2261    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
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 29 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  2  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
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 44 45  2  0
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 46 47  2  0
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 49 50  2  0
 50 51  1  0
 51 52  2  0
 42 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 57 60  1  0
 55 40  1  0
 52 43  1  0
 52 46  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  1
  5 67  1  0
  5 68  1  0
  6 69  1  0
  6 70  1  0
  8 71  1  0
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 33 96  1  0
 37 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  1
 42101  1  6
 44102  1  0
 48103  1  0
 48104  1  0
 50105  1  0
 53106  1  6
 54107  1  0
 55108  1  6
 59109  1  0
 60110  1  0
M  END

HEADER    PROTEIN                                 21-JUL-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUL-15         0                                  
HETATM    1  S   UNK     0      15.015 -22.638   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      16.324 -21.868   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.710 -22.638   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      19.019 -21.868   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      20.328 -22.638   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.714 -21.868   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.023 -22.638   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      24.332 -21.868   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      25.718 -22.638   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.027 -21.868   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.336 -22.638   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.645 -21.868   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      31.031 -22.638   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      20.328 -24.178   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      25.718 -24.178   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      27.027 -20.328   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      28.336 -21.098   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.336 -24.178   0.000  0.00  0.00           C+0
HETATM   19  P   UNK     0      32.571 -22.638   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      34.111 -22.638   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      32.571 -24.178   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      25.410 -17.171   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.950 -17.171   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.412 -15.708   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      26.180 -14.784   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      24.948 -15.708   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.875 -15.246   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      24.486 -18.403   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      27.874 -18.403   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      29.414 -18.403   0.000  0.00  0.00           P+0
HETATM   31  O   UNK     0      29.414 -16.863   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      30.954 -18.403   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      29.414 -19.943   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.405 -13.706   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.405 -15.246   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      23.100 -15.246   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      23.100 -13.706   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      21.714 -12.936   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      19.096 -12.936   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      17.710 -13.706   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      17.710 -15.246   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      19.096 -16.016   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      19.096 -11.396   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0      31.031 -15.708   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0      32.571 -15.708   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0      32.571 -14.168   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      34.111 -15.708   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      32.571 -19.250   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.396 -25.025   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.396 -26.488   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.705 -24.255   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.010 -24.255   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.010 -22.715   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.319 -21.945   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.319 -20.405   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.010 -19.712   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.628 -19.635   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.783 -21.945   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.551 -22.638   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      13.783 -20.559   0.000  0.00  0.00           O+0
CONECT    1    2   58                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   17   18                                             
CONECT   12   11   13                                                       
CONECT   13   12   19                                                       
CONECT   14    5                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   11                                                            
CONECT   19   13   20   21   48                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   23   26   28                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   22   36                                                  
CONECT   27   24   44                                                       
CONECT   28   22                                                            
CONECT   29   23   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   35   38   39                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   26                                                  
CONECT   37   36   38                                                       
CONECT   38   37   34                                                       
CONECT   39   34   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   35                                                       
CONECT   43   39                                                            
CONECT   44   27   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   19                                                       
CONECT   49   52   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   56   57   54                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58    1   59   60                                                  
CONECT   59   58   54                                                       
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

COMPND    HMDB0062370
HETATM    1  C1  UNL     1      12.751   1.012  -2.347  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.705   1.619  -1.823  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.624   3.101  -1.997  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.693   0.838  -1.088  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.548   1.304   0.330  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.895   1.144   1.012  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.827   1.588   2.420  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.979   1.548   3.354  1.00  0.00           C  
HETATM    9  O1  UNL     1      10.760   2.012   2.843  1.00  0.00           O  
HETATM   10  C9  UNL     1       9.332   0.947  -1.780  1.00  0.00           C  
HETATM   11  C10 UNL     1       9.459   0.407  -3.173  1.00  0.00           C  
HETATM   12  O2  UNL     1       9.816   1.143  -4.088  1.00  0.00           O  
HETATM   13  S1  UNL     1       9.106  -1.279  -3.545  1.00  0.00           S  
HETATM   14  C11 UNL     1       8.328  -2.215  -2.250  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.854  -1.868  -2.032  1.00  0.00           C  
HETATM   16  N1  UNL     1       6.354  -2.673  -0.954  1.00  0.00           N  
HETATM   17  C13 UNL     1       4.938  -2.639  -0.559  1.00  0.00           C  
HETATM   18  O3  UNL     1       4.230  -1.879  -1.233  1.00  0.00           O  
HETATM   19  C14 UNL     1       4.486  -3.456   0.534  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.177  -4.076   0.559  1.00  0.00           C  
HETATM   21  N2  UNL     1       1.981  -3.344   0.439  1.00  0.00           N  
HETATM   22  C16 UNL     1       1.379  -2.735  -0.676  1.00  0.00           C  
HETATM   23  O4  UNL     1       1.804  -2.756  -1.847  1.00  0.00           O  
HETATM   24  C17 UNL     1       0.084  -1.971  -0.481  1.00  0.00           C  
HETATM   25  O5  UNL     1      -0.462  -1.665  -1.751  1.00  0.00           O  
HETATM   26  C18 UNL     1       0.263  -0.711   0.299  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.257   0.216  -0.386  1.00  0.00           C  
HETATM   28  C20 UNL     1       0.633  -0.868   1.726  1.00  0.00           C  
HETATM   29  C21 UNL     1      -1.117  -0.023   0.286  1.00  0.00           C  
HETATM   30  O6  UNL     1      -1.082   1.176   0.984  1.00  0.00           O  
HETATM   31  P1  UNL     1      -2.618   1.880   0.912  1.00  0.00           P  
HETATM   32  O7  UNL     1      -3.219   1.716  -0.477  1.00  0.00           O  
HETATM   33  O8  UNL     1      -2.587   3.528   1.257  1.00  0.00           O  
HETATM   34  O9  UNL     1      -3.622   1.109   2.001  1.00  0.00           O  
HETATM   35  P2  UNL     1      -5.199   1.689   1.960  1.00  0.00           P  
HETATM   36  O10 UNL     1      -5.553   2.163   3.349  1.00  0.00           O  
HETATM   37  O11 UNL     1      -5.394   2.966   0.883  1.00  0.00           O  
HETATM   38  O12 UNL     1      -6.268   0.418   1.595  1.00  0.00           O  
HETATM   39  C22 UNL     1      -7.568   0.747   1.965  1.00  0.00           C  
HETATM   40  C23 UNL     1      -8.517  -0.381   1.640  1.00  0.00           C  
HETATM   41  O13 UNL     1      -9.819  -0.082   2.015  1.00  0.00           O  
HETATM   42  C24 UNL     1     -10.637  -0.058   0.924  1.00  0.00           C  
HETATM   43  N3  UNL     1     -11.717   0.892   1.093  1.00  0.00           N  
HETATM   44  C25 UNL     1     -11.934   1.671   2.174  1.00  0.00           C  
HETATM   45  N4  UNL     1     -13.031   2.409   1.943  1.00  0.00           N  
HETATM   46  C26 UNL     1     -13.541   2.129   0.725  1.00  0.00           C  
HETATM   47  C27 UNL     1     -14.638   2.613   0.037  1.00  0.00           C  
HETATM   48  N5  UNL     1     -15.509   3.592   0.566  1.00  0.00           N  
HETATM   49  N6  UNL     1     -14.834   2.073  -1.204  1.00  0.00           N  
HETATM   50  C28 UNL     1     -14.023   1.141  -1.723  1.00  0.00           C  
HETATM   51  N7  UNL     1     -12.965   0.700  -1.014  1.00  0.00           N  
HETATM   52  C29 UNL     1     -12.693   1.170   0.211  1.00  0.00           C  
HETATM   53  C30 UNL     1      -9.716   0.374  -0.196  1.00  0.00           C  
HETATM   54  O14 UNL     1     -10.204   0.142  -1.453  1.00  0.00           O  
HETATM   55  C31 UNL     1      -8.532  -0.559   0.134  1.00  0.00           C  
HETATM   56  O15 UNL     1      -8.884  -1.879  -0.116  1.00  0.00           O  
HETATM   57  P3  UNL     1      -7.887  -2.684  -1.181  1.00  0.00           P  
HETATM   58  O16 UNL     1      -7.109  -1.779  -2.096  1.00  0.00           O  
HETATM   59  O17 UNL     1      -8.870  -3.758  -2.070  1.00  0.00           O  
HETATM   60  O18 UNL     1      -6.778  -3.644  -0.335  1.00  0.00           O  
HETATM   61  H1  UNL     1      13.544   1.485  -2.882  1.00  0.00           H  
HETATM   62  H2  UNL     1      12.815  -0.084  -2.229  1.00  0.00           H  
HETATM   63  H3  UNL     1      11.028   3.294  -2.910  1.00  0.00           H  
HETATM   64  H4  UNL     1      11.153   3.609  -1.146  1.00  0.00           H  
HETATM   65  H5  UNL     1      12.650   3.519  -2.194  1.00  0.00           H  
HETATM   66  H6  UNL     1      10.948  -0.235  -1.108  1.00  0.00           H  
HETATM   67  H7  UNL     1      10.088   2.278   0.469  1.00  0.00           H  
HETATM   68  H8  UNL     1       9.875   0.558   0.839  1.00  0.00           H  
HETATM   69  H9  UNL     1      12.112   0.041   1.003  1.00  0.00           H  
HETATM   70  H10 UNL     1      12.715   1.635   0.452  1.00  0.00           H  
HETATM   71  H11 UNL     1      13.876   1.240   2.760  1.00  0.00           H  
HETATM   72  H12 UNL     1      12.754   0.841   4.162  1.00  0.00           H  
HETATM   73  H13 UNL     1      13.136   2.552   3.842  1.00  0.00           H  
HETATM   74  H14 UNL     1       8.640   0.329  -1.203  1.00  0.00           H  
HETATM   75  H15 UNL     1       9.031   2.000  -1.812  1.00  0.00           H  
HETATM   76  H16 UNL     1       8.868  -2.144  -1.269  1.00  0.00           H  
HETATM   77  H17 UNL     1       8.411  -3.307  -2.532  1.00  0.00           H  
HETATM   78  H18 UNL     1       6.344  -2.149  -2.984  1.00  0.00           H  
HETATM   79  H19 UNL     1       6.682  -0.787  -1.910  1.00  0.00           H  
HETATM   80  H20 UNL     1       6.949  -3.314  -0.397  1.00  0.00           H  
HETATM   81  H21 UNL     1       5.285  -4.278   0.759  1.00  0.00           H  
HETATM   82  H22 UNL     1       4.642  -2.856   1.541  1.00  0.00           H  
HETATM   83  H23 UNL     1       3.107  -4.869  -0.300  1.00  0.00           H  
HETATM   84  H24 UNL     1       3.091  -4.799   1.476  1.00  0.00           H  
HETATM   85  H25 UNL     1       1.424  -3.249   1.377  1.00  0.00           H  
HETATM   86  H26 UNL     1      -0.619  -2.647   0.012  1.00  0.00           H  
HETATM   87  H27 UNL     1       0.250  -1.708  -2.443  1.00  0.00           H  
HETATM   88  H28 UNL     1       2.262  -0.216  -0.159  1.00  0.00           H  
HETATM   89  H29 UNL     1       1.068   0.286  -1.463  1.00  0.00           H  
HETATM   90  H30 UNL     1       1.203   1.188   0.112  1.00  0.00           H  
HETATM   91  H31 UNL     1       1.724  -0.952   1.848  1.00  0.00           H  
HETATM   92  H32 UNL     1       0.374   0.111   2.246  1.00  0.00           H  
HETATM   93  H33 UNL     1       0.034  -1.615   2.279  1.00  0.00           H  
HETATM   94  H34 UNL     1      -1.471   0.087  -0.763  1.00  0.00           H  
HETATM   95  H35 UNL     1      -1.833  -0.697   0.793  1.00  0.00           H  
HETATM   96  H36 UNL     1      -2.702   4.071   0.433  1.00  0.00           H  
HETATM   97  H37 UNL     1      -5.623   3.810   1.390  1.00  0.00           H  
HETATM   98  H38 UNL     1      -7.901   1.691   1.448  1.00  0.00           H  
HETATM   99  H39 UNL     1      -7.572   0.971   3.055  1.00  0.00           H  
HETATM  100  H40 UNL     1      -8.194  -1.280   2.186  1.00  0.00           H  
HETATM  101  H41 UNL     1     -10.995  -1.074   0.687  1.00  0.00           H  
HETATM  102  H42 UNL     1     -11.352   1.711   3.066  1.00  0.00           H  
HETATM  103  H43 UNL     1     -16.525   3.609   0.356  1.00  0.00           H  
HETATM  104  H44 UNL     1     -15.124   4.324   1.189  1.00  0.00           H  
HETATM  105  H45 UNL     1     -14.169   0.712  -2.702  1.00  0.00           H  
HETATM  106  H46 UNL     1      -9.351   1.396  -0.014  1.00  0.00           H  
HETATM  107  H47 UNL     1      -9.875   0.815  -2.098  1.00  0.00           H  
HETATM  108  H48 UNL     1      -7.620  -0.222  -0.368  1.00  0.00           H  
HETATM  109  H49 UNL     1      -9.669  -4.019  -1.511  1.00  0.00           H  
HETATM  110  H50 UNL     1      -7.222  -4.226   0.325  1.00  0.00           H  
CONECT    1    2    2   61   62
CONECT    2    3    4
CONECT    3   63   64   65
CONECT    4    5   10   66
CONECT    5    6   67   68
CONECT    6    7   69   70
CONECT    7    8    9    9
CONECT    8   71   72   73
CONECT   10   11   74   75
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   80
CONECT   17   18   18   19
CONECT   19   20   81   82
CONECT   20   21   83   84
CONECT   21   22   85
CONECT   22   23   23   24
CONECT   24   25   26   86
CONECT   25   87
CONECT   26   27   28   29
CONECT   27   88   89   90
CONECT   28   91   92   93
CONECT   29   30   94   95
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   96
CONECT   34   35
CONECT   35   36   36   37   38
CONECT   37   97
CONECT   38   39
CONECT   39   40   98   99
CONECT   40   41   55  100
CONECT   41   42
CONECT   42   43   53  101
CONECT   43   44   52
CONECT   44   45   45  102
CONECT   45   46
CONECT   46   47   47   52
CONECT   47   48   49
CONECT   48  103  104
CONECT   49   50   50
CONECT   50   51  105
CONECT   51   52   52
CONECT   53   54   55  106
CONECT   54  107
CONECT   55   56  108
CONECT   56   57
CONECT   57   58   58   59   60
CONECT   59  109
CONECT   60  110
END

HMDB0062370
     RDKit          3D
3-Oxoheptanoyl-CoA
110112  0  0  0  0  0  0  0  0999 V2000
   12.7511    1.0121   -2.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7051    1.6191   -1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6240    3.1005   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6935    0.8379   -1.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5476    1.3036    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950    1.1444    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272    1.5876    2.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9785    1.5476    3.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7597    2.0119    2.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3323    0.9470   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4587    0.4068   -3.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8159    1.1429   -4.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1065   -1.2793   -3.5449 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278   -2.2153   -2.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542   -1.8681   -2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541   -2.6731   -0.9543 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -2.6390   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -1.8789   -1.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855   -3.4561    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -4.0762    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -3.3444    0.4387 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -2.7348   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039   -2.7555   -1.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842   -1.9715   -0.4805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4625   -1.6647   -1.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -0.7111    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    0.2155   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -0.8683    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -0.0229    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    1.1762    0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    1.8801    0.9116 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2195    1.7156   -0.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871    3.5277    1.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216    1.1092    2.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    1.6886    1.9595 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5530    2.1630    3.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935    2.9664    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684    0.4179    1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5685    0.7474    1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5174   -0.3814    1.6396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8187   -0.0819    2.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6370   -0.0577    0.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7171    0.8923    1.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9341    1.6711    2.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0313    2.4091    1.9426 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5409    2.1290    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6382    2.6132    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5085    3.5923    0.5662 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8343    2.0732   -1.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0229    1.1407   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9653    0.6997   -1.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6931    1.1696    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7165    0.3743   -0.1962 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2038    0.1417   -1.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5322   -0.5592    0.1343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8840   -1.8787   -0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8872   -2.6844   -1.1810 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1091   -1.7791   -2.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8698   -3.7578   -2.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7784   -3.6437   -0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5437    1.4854   -2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8152   -0.0838   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0280    3.2942   -2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1527    3.6085   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6503    3.5193   -2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9480   -0.2351   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0880    2.2776    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8752    0.5581    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0410    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7152    1.6350    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8764    1.2400    2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7535    0.8410    4.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1360    2.5522    3.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6403    0.3291   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0311    1.9997   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676   -2.1436   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4105   -3.3071   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3438   -2.1494   -2.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819   -0.7870   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488   -3.3136   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847   -4.2781    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -2.8560    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073   -4.8687   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -4.7993    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -3.2486    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -2.6470    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -1.7076   -2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.2165   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    0.2859   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    1.1885    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -0.9523    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    0.1111    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -1.6148    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    0.0869   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -0.6974    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    4.0711    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228    3.8099    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9005    1.6914    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5716    0.9707    3.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1942   -1.2796    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9949   -1.0740    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3520    1.7109    3.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5250    3.6093    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1242    4.3238    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1694    0.7117   -2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3507    1.3957   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8749    0.8150   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6197   -0.2219   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6692   -4.0191   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2219   -4.2261    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 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  2  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 42 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 57 60  1  0
 55 40  1  0
 52 43  1  0
 52 46  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  1
  5 67  1  0
  5 68  1  0
  6 69  1  0
  6 70  1  0
  8 71  1  0
  8 72  1  0
  8 73  1  0
 10 74  1  0
 10 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 16 80  1  0
 19 81  1  0
 19 82  1  0
 20 83  1  0
 20 84  1  0
 21 85  1  0
 24 86  1  1
 25 87  1  0
 27 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  0
 28 92  1  0
 28 93  1  0
 29 94  1  0
 29 95  1  0
 33 96  1  0
 37 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  1
 42101  1  6
 44102  1  0
 48103  1  0
 48104  1  0
 50105  1  0
 53106  1  6
 54107  1  0
 55108  1  6
 59109  1  0
 60110  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(3S)-3-Isopropenyl-6-oxoenanthoyl-CoA	ChEBI
(3S)-3-Isopropenyl-6-oxoenanthoyl-coenzyme A	ChEBI
(3S)-3-Isopropenyl-6-oxoheptanoyl-coenzyme A	ChEBI

Chemical Formula

C₃₁H₅₀N₇O₁₈P₃S

Average Molecular Weight

933.75

Monoisotopic Molecular Weight

933.214589966

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]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(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(=O)CC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(C)=C

InChI Identifier

InChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26-,30+/m0/s1

InChI Key

VMTHAXKUEKKCEY-PNPVFPMQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2,3,4-saturated fatty acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

oxo-fatty acyl-CoA (CHEBI:212 )
unsaturated fatty acyl-CoA (CHEBI:212 )
branched-chain fatty acyl-CoA (CHEBI:212 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062370)

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	3.19 g/l	ALOGPS
LogP	0.06	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.06	ALOGPS
logP	-4.2	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.82	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	26	ChemAxon
Refractivity	209.33 m³·mol⁻¹	ChemAxon
Polarizability	85.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	231.697	30932474
DeepCCS	[M-H]-	229.996	30932474
DeepCCS	[M-2H]-	264.491	30932474
DeepCCS	[M+Na]+	237.862	30932474
AllCCS	[M+H]+	275.5	32859911
AllCCS	[M+H-H2O]+	276.1	32859911
AllCCS	[M+NH4]+	274.9	32859911
AllCCS	[M+Na]+	274.8	32859911
AllCCS	[M-H]-	269.6	32859911
AllCCS	[M+Na-2H]-	274.7	32859911
AllCCS	[M+HCOO]-	280.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.26 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7395 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.08 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1656.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	151.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	129.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	92.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	371.4 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	467.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	753.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	721.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	412.9 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	706.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	241.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	223.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	433.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	334.9 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	309.0 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoheptanoyl-CoA 10V, Positive-QTOF	splash10-000i-1911101112-272fe5e75f2bc2849d8a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoheptanoyl-CoA 20V, Positive-QTOF	splash10-000i-0931400000-6b428c6802721a71d636	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoheptanoyl-CoA 40V, Positive-QTOF	splash10-000i-1900100000-9da8b07d3e62c9b1cf78	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoheptanoyl-CoA 10V, Negative-QTOF	splash10-00lr-3912021304-820fd11aeb5300d64815	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoheptanoyl-CoA 20V, Negative-QTOF	splash10-001i-3901110001-cdd9363b1c2a6bc5098b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoheptanoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-4fe6227e39cd56481d45	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoheptanoyl-CoA 10V, Negative-QTOF	splash10-001i-0000000009-fc459918a69250cab6d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoheptanoyl-CoA 20V, Negative-QTOF	splash10-0cgi-7600202955-bea10c1eaaa6976a3c37	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoheptanoyl-CoA 40V, Negative-QTOF	splash10-054o-7302500901-9b07babddd7df2781d57	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoheptanoyl-CoA 10V, Positive-QTOF	splash10-00kf-0000000092-9f0b256a0b48ed40fb4a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoheptanoyl-CoA 20V, Positive-QTOF	splash10-0a4i-1100000090-ae658031452d89063fc9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoheptanoyl-CoA 40V, Positive-QTOF	splash10-004i-0112900000-a6d1ffb668ce540f0425	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	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

C11421

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

212

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-Oxoheptanoyl-CoA (HMDB0062370)

MOL for HMDB0062370 (3-Oxoheptanoyl-CoA)

3D MOL for HMDB0062370 (3-Oxoheptanoyl-CoA)

3D SDF for HMDB0062370 (3-Oxoheptanoyl-CoA)

3D-SDF for HMDB0062370 (3-Oxoheptanoyl-CoA)

PDB for HMDB0062370 (3-Oxoheptanoyl-CoA)

3D PDB for HMDB0062370 (3-Oxoheptanoyl-CoA)

SMILES for HMDB0062370 (3-Oxoheptanoyl-CoA)

INCHI for HMDB0062370 (3-Oxoheptanoyl-CoA)

Structure for HMDB0062370 (3-Oxoheptanoyl-CoA)

3D Structure for HMDB0062370 (3-Oxoheptanoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra