MiMeDB: Showing metabocard for Heptyl ketone (MMDBc0047706)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:38:54 UTC

Update Date

2022-09-01 01:47:46 UTC

Metabolite ID

MMDBc0047706

Metabolite Identification

Common Name

Heptyl ketone

Description

Heptyl ketone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be H). Heptyl ketone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

13162
  Mrv0541 12191221062D          

 46 45  0  0  0  0            999 V2000
    6.6515   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1237    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4661    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1806   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8382   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5526    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6096   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2672   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9086    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3971    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END

HMDB0059813
     RDKit          3D
Heptyl ketone
 46 45  0  0  0  0  0  0  0  0999 V2000
    6.1339   -0.9823    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548   -1.7474    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -1.6093   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -0.1774   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    0.4063    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884    1.8377    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    1.9303   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    1.0512   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -0.0255   -1.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    1.6131    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664    0.7369    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    0.6632   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.2346   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    0.3063    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0228   -0.5238    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868   -1.9426    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4691   -0.8288    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9495   -1.5458    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    0.0290    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -1.4715    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056   -2.8326    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748   -2.2089   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -2.0067   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4221    0.4850   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   -0.1748   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -0.2180    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    0.3257    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    2.4755   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480    2.1846    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    2.9839   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368    1.5866   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658    1.7444    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    2.6252   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -0.3115    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    1.1346    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9876    1.7089   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    0.3563   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587   -0.2155   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -1.2652   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750    1.3327   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566    0.3541    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6865   -0.4863   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5351   -0.0714    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5632   -2.3901    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8315   -2.0028    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819   -2.5992   -0.1032 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
M  END

13162
  Mrv0541 12191221062D          

 46 45  0  0  0  0            999 V2000
    6.6515   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1237    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4661    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1806   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8382   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5526    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6096   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2672   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9086    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3971    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047706

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h3-14H2,1-2H3

> <INCHI_KEY>
PQYGSSYFJIJDFK-UHFFFAOYSA-N

> <FORMULA>
C15H30O

> <MOLECULAR_WEIGHT>
226.3981

> <EXACT_MASS>
226.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.880775062110963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentadecan-8-one

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
5.953038152333332

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346983285909465

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
71.45859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-pentadecanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059813
     RDKit          3D
Heptyl ketone
 46 45  0  0  0  0  0  0  0  0999 V2000
    6.1339   -0.9823    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548   -1.7474    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -1.6093   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -0.1774   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    0.4063    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884    1.8377    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    1.9303   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    1.0512   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -0.0255   -1.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    1.6131    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664    0.7369    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    0.6632   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.2346   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    0.3063    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0228   -0.5238    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868   -1.9426    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4691   -0.8288    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9495   -1.5458    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    0.0290    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -1.4715    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056   -2.8326    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748   -2.2089   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -2.0067   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4221    0.4850   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   -0.1748   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -0.2180    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    0.3257    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    2.4755   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480    2.1846    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    2.9839   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368    1.5866   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658    1.7444    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    2.6252   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -0.3115    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    1.1346    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9876    1.7089   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    0.3563   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587   -0.2155   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -1.2652   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750    1.3327   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566    0.3541    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6865   -0.4863   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5351   -0.0714    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5632   -2.3901    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8315   -2.0028    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819   -2.5992   -0.1032 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
M  END

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 13162                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0      12.416  -1.155   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      16.417   1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.415   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.083   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.749   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.751   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.750   1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.082   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.085   1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.747   1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.416   0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.418   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.752   1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.080   1.155   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      17.031   1.887   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      15.803   1.887   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       9.029   1.887   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       7.801   1.887   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       9.135  -0.346   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      10.362  -0.346   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      14.470  -0.346   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      15.697  -0.346   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      17.137  -0.346   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      18.365  -0.346   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.468  -0.346   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       7.695  -0.346   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      11.696   1.887   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      10.469   1.887   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      14.363   1.887   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      13.136   1.887   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.361   1.887   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.134   1.887   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      19.698   1.887   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      18.471   1.887   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.800  -0.346   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.028  -0.346   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      19.805  -0.346   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      21.032  -0.346   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.557   1.982   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.253   1.632   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.603   0.328   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      22.229   0.328   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      22.579   1.632   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      21.275   1.982   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2    4    6   17   18                                             
CONECT    3    5    7   19   20                                             
CONECT    4    2    8   23   24                                             
CONECT    5    3    9   21   22                                             
CONECT    6    2   10   25   26                                             
CONECT    7    3   11   27   28                                             
CONECT    8    4   12   31   32                                             
CONECT    9    5   12   29   30                                             
CONECT   10    6   13   35   36                                             
CONECT   11    7   14   33   34                                             
CONECT   12    1    8    9                                                  
CONECT   13   10   15   39   40                                             
CONECT   14   11   16   37   38                                             
CONECT   15   13   44   45   46                                             
CONECT   16   14   41   42   43                                             
CONECT   17    2                                                            
CONECT   18    2                                                            
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21    5                                                            
CONECT   22    5                                                            
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25    6                                                            
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28    7                                                            
CONECT   29    9                                                            
CONECT   30    9                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33   11                                                            
CONECT   34   11                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

COMPND    HMDB0059813
HETATM    1  C1  UNL     1       6.134  -0.982   0.546  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.855  -1.747   0.608  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.993  -1.609  -0.607  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.586  -0.177  -0.873  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.815   0.406   0.289  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.388   1.838   0.059  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.475   1.930  -1.142  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.278   1.051  -0.822  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.156  -0.026  -1.370  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.659   1.613   0.167  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.866   0.737   0.306  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.642   0.663  -0.982  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.871  -0.235  -0.854  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.763   0.306   0.205  1.00  0.00           C  
HETATM   15  C14 UNL     1      -6.023  -0.524   0.391  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.687  -1.943   0.771  1.00  0.00           C  
HETATM   17  H1  UNL     1       6.469  -0.829   1.614  1.00  0.00           H  
HETATM   18  H2  UNL     1       6.950  -1.546   0.065  1.00  0.00           H  
HETATM   19  H3  UNL     1       6.059   0.029   0.113  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.307  -1.472   1.529  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.106  -2.833   0.725  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.075  -2.209  -0.455  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.472  -2.007  -1.512  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.422   0.485  -1.093  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.898  -0.175  -1.764  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.907  -0.218   0.512  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.432   0.326   1.229  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.302   2.475  -0.143  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.848   2.185   0.956  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.107   2.984  -1.189  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.937   1.587  -2.065  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.166   1.744   1.170  1.00  0.00           H  
HETATM   33  H17 UNL     1      -1.002   2.625  -0.194  1.00  0.00           H  
HETATM   34  H18 UNL     1      -1.520  -0.312   0.518  1.00  0.00           H  
HETATM   35  H19 UNL     1      -2.456   1.135   1.163  1.00  0.00           H  
HETATM   36  H20 UNL     1      -2.988   1.709  -1.259  1.00  0.00           H  
HETATM   37  H21 UNL     1      -2.009   0.356  -1.817  1.00  0.00           H  
HETATM   38  H22 UNL     1      -4.359  -0.215  -1.862  1.00  0.00           H  
HETATM   39  H23 UNL     1      -3.530  -1.265  -0.684  1.00  0.00           H  
HETATM   40  H24 UNL     1      -5.075   1.333  -0.056  1.00  0.00           H  
HETATM   41  H25 UNL     1      -4.257   0.354   1.191  1.00  0.00           H  
HETATM   42  H26 UNL     1      -6.686  -0.486  -0.465  1.00  0.00           H  
HETATM   43  H27 UNL     1      -6.535  -0.071   1.287  1.00  0.00           H  
HETATM   44  H28 UNL     1      -6.563  -2.390   1.296  1.00  0.00           H  
HETATM   45  H29 UNL     1      -4.831  -2.003   1.478  1.00  0.00           H  
HETATM   46  H30 UNL     1      -5.482  -2.599  -0.103  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9    9   10
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   44   45   46
END

HMDB0059813
     RDKit          3D
Heptyl ketone
 46 45  0  0  0  0  0  0  0  0999 V2000
    6.1339   -0.9823    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548   -1.7474    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -1.6093   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -0.1774   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    0.4063    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884    1.8377    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    1.9303   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    1.0512   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -0.0255   -1.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    1.6131    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664    0.7369    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    0.6632   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.2346   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    0.3063    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0228   -0.5238    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868   -1.9426    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4691   -0.8288    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9495   -1.5458    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    0.0290    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -1.4715    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056   -2.8326    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748   -2.2089   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -2.0067   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4221    0.4850   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   -0.1748   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -0.2180    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    0.3257    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    2.4755   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480    2.1846    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    2.9839   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368    1.5866   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658    1.7444    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    2.6252   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -0.3115    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    1.1346    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9876    1.7089   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    0.3563   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587   -0.2155   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -1.2652   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750    1.3327   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566    0.3541    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6865   -0.4863   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5351   -0.0714    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5632   -2.3901    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8315   -2.0028    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819   -2.5992   -0.1032 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
M  END

Synonyms

Not Available

Molecular Formula

C₁₅H₃₀O

Average Mass

226.3981

Monoisotopic Mass

226.229665582

IUPAC Name

pentadecan-8-one

Traditional Name

8-pentadecanone

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H30O/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h3-14H2,1-2H3

InChI Key

PQYGSSYFJIJDFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00035 g/L	ALOGPS
logP	6.1	ALOGPS
logP	5.95	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	71.46 m³·mol⁻¹	ChemAxon
Polarizability	30.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9800000000-a5edad691dc97b8ca419	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1090000000-247b31e6623049737365	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9550000000-a872da34bedb24652e3b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-2f3efa51a744489a2ff8	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-8c821a76bc6bd8a85b81	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1390000000-fac2fe49cc3663d4dbb8	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054y-9610000000-f5792503ea4582237e1c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-1c21d2d9b2ba3e5cdf94	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0190000000-e8334ca008b3869f840d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-4910000000-89bc6d5f215516f8c0ef	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-2190000000-a053bf453a7d93408343	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-9210000000-9dc596dfeffb3bcf3c96	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-518ed52c6a1d45480c10	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0059813

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

13162

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD: Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning. J Agric Food Chem. 2009 Nov 11;57(21):10313-22. doi: 10.1021/jf902586n. [PubMed:19845354 ]

Showing metabocard for Heptyl ketone (MMDBc0047706)

MOL for #<Metabolite:0x00007fed17fdf668>

3D MOL for #<Metabolite:0x00007fed17fdf668>

3D SDF for #<Metabolite:0x00007fed17fdf668>

3D-SDF for #<Metabolite:0x00007fed17fdf668>

PDB for #<Metabolite:0x00007fed17fdf668>

3D PDB for #<Metabolite:0x00007fed17fdf668>

SMILES for #<Metabolite:0x00007fed17fdf668>

INCHI for #<Metabolite:0x00007fed17fdf668>

Structure for #<Metabolite:0x00007fed17fdf668>

3D Structure for #<Metabolite:0x00007fed17fdf668>