MiMeDB: Showing metabocard for 9-Decenol (MMDBc0047664)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:36:43 UTC

Update Date

2024-04-30 20:28:28 UTC

Metabolite ID

MMDBc0047664

Metabolite Identification

Common Name

9-Decenol

Description

9-Decenol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. 9-Decenol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

25612
  Mrv0541 12191221242D          

 31 30  0  0  0  0            999 V2000
    8.7949    0.2063    0.0000 O   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
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    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
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    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
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END

HMDB0059861
     RDKit          3D
9-Decenol
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.9838    0.3251   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    0.4957   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930   -0.6789    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   -0.6600    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    0.5608    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648    0.7038    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -0.4632    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -0.3262    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648   -0.2545   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -0.1169   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622    1.0195   -0.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106    1.1785   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -0.6692   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    1.5205    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -1.5960   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275   -0.7846    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -0.5885   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -1.5993    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    0.5603    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    1.4475    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    0.8781   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906    1.6144    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -1.3777    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -0.6451    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -1.1507    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376    0.6371    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -1.1635   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363    0.6045   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818   -0.9905   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638   -0.1198   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754    1.6388    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
M  END

25612
  Mrv0541 12191221242D          

 31 30  0  0  0  0            999 V2000
    8.7949    0.2063    0.0000 O   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
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    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
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    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
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047664

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h2,11H,1,3-10H2

> <INCHI_KEY>
QGFSQVPRCWJZQK-UHFFFAOYSA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.2652

> <EXACT_MASS>
156.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.847550418462944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dec-9-en-1-ol

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.1687459496666666

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843942821991913

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096607371

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.785

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-decen-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0059861
     RDKit          3D
9-Decenol
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.9838    0.3251   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    0.4957   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930   -0.6789    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   -0.6600    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    0.5608    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648    0.7038    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -0.4632    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -0.3262    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648   -0.2545   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -0.1169   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622    1.0195   -0.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106    1.1785   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -0.6692   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    1.5205    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -1.5960   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275   -0.7846    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -0.5885   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -1.5993    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    0.5603    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    1.4475    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    0.8781   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906    1.6144    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -1.3777    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -0.6451    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -1.1507    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376    0.6371    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -1.1635   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363    0.6045   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818   -0.9905   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638   -0.1198   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754    1.6388    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
M  END

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 25612                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0      16.417   0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.749  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.082   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.415   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.416  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.750   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.747   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.083  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.080   0.385   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       9.135  -1.116   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0      10.362  -1.116   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      11.696   1.116   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0      10.469   1.116   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       9.029   1.116   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       7.801   1.116   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      11.802  -1.116   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      13.030  -1.116   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       6.468  -1.116   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       7.695  -1.116   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      14.363   1.116   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      13.136   1.116   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       6.361   1.116   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.134   1.116   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      14.470  -1.116   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      15.697  -1.116   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.414  -1.340   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      17.244  -0.092   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.080   1.340   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.253  -0.092   0.000  0.00  0.00           H+0
CONECT    1    9   29                                                       
CONECT    2    3    4   12   13                                             
CONECT    3    2    5   14   15                                             
CONECT    4    2    6   16   17                                             
CONECT    5    3    7   18   19                                             
CONECT    6    4    8   20   21                                             
CONECT    7    5    9   22   23                                             
CONECT    8    6   10   24   25                                             
CONECT    9    1    7   26   27                                             
CONECT   10    8   11   28                                                  
CONECT   11   10   30   31                                                  
CONECT   12    2                                                            
CONECT   13    2                                                            
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    4                                                            
CONECT   18    5                                                            
CONECT   19    5                                                            
CONECT   20    6                                                            
CONECT   21    6                                                            
CONECT   22    7                                                            
CONECT   23    7                                                            
CONECT   24    8                                                            
CONECT   25    8                                                            
CONECT   26    9                                                            
CONECT   27    9                                                            
CONECT   28   10                                                            
CONECT   29    1                                                            
CONECT   30   11                                                            
CONECT   31   11                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0059861
HETATM    1  C1  UNL     1       4.984   0.325  -1.020  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.004   0.496  -0.156  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.293  -0.679   0.373  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.817  -0.660   0.058  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.216   0.561   0.665  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.265   0.704   0.423  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.043  -0.463   0.992  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.508  -0.326   0.758  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.865  -0.254  -0.694  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.382  -0.117  -0.846  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.862   1.020  -0.231  1.00  0.00           O  
HETATM   12  H1  UNL     1       5.511   1.178  -1.414  1.00  0.00           H  
HETATM   13  H2  UNL     1       5.257  -0.669  -1.332  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.757   1.521   0.135  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.712  -1.596  -0.082  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.428  -0.785   1.471  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.677  -0.589  -1.050  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.319  -1.599   0.367  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.371   0.560   1.763  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.700   1.447   0.182  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.511   0.878  -0.636  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.591   1.614   0.982  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.705  -1.378   0.429  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.811  -0.645   2.040  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.054  -1.151   1.226  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.838   0.637   1.243  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.554  -1.164  -1.225  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.436   0.604  -1.225  1.00  0.00           H  
HETATM   29  H18 UNL     1      -4.882  -0.990  -0.426  1.00  0.00           H  
HETATM   30  H19 UNL     1      -4.564  -0.120  -1.952  1.00  0.00           H  
HETATM   31  H20 UNL     1      -4.175   1.639   0.072  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   31
END

HMDB0059861
     RDKit          3D
9-Decenol
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.9838    0.3251   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    0.4957   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930   -0.6789    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   -0.6600    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    0.5608    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648    0.7038    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -0.4632    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -0.3262    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648   -0.2545   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -0.1169   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622    1.0195   -0.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106    1.1785   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -0.6692   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    1.5205    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -1.5960   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275   -0.7846    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -0.5885   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -1.5993    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    0.5603    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    1.4475    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    0.8781   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906    1.6144    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -1.3777    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -0.6451    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -1.1507    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376    0.6371    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -1.1635   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363    0.6045   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818   -0.9905   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638   -0.1198   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754    1.6388    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
M  END

Synonyms

Not Available

Molecular Formula

C₁₀H₂₀O

Average Mass

156.2652

Monoisotopic Mass

156.151415262

IUPAC Name

dec-9-en-1-ol

Traditional Name

9-decen-1-ol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])[H]

InChI Identifier

InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h2,11H,1,3-10H2

InChI Key

QGFSQVPRCWJZQK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	0.039 g/L	ALOGPS
logP	4.01	ALOGPS
logP	3.17	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	49.78 m³·mol⁻¹	ChemAxon
Polarizability	20.85 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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	splash10-0a5c-9100000000-8aecf964aa9df73539d6	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9500000000-983f229f3b88fbfae453	2017-10-06	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, Negative	splash10-0a4i-0900000000-766014f0f2d985de7ede	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-50bf3dd50b9bf4220775	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002o-9400000000-c44527c48aa0dcdb809b	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-f6034c6a8245c68a37ac	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-0900000000-02387d69e9b4ed61d92b	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gb9-9400000000-14f966448240f4c56bc1	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0900000000-a280cf49f56a04e89f37	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-6900000000-892b3ceffb0c95b46264	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9100000000-3332abebfac3234c7181	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0apl-9000000000-97770c6d0843acb463ae	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aou-9000000000-1fb50ef0d6609c3cb052	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9000000000-b0be1568c2d2f4835467	2021-10-11	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

HMDB0059861

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

25612

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 9-Decenol (MMDBc0047664)

MOL for #<Metabolite:0x00007f469e4c4758>

3D MOL for #<Metabolite:0x00007f469e4c4758>

3D SDF for #<Metabolite:0x00007f469e4c4758>

3D-SDF for #<Metabolite:0x00007f469e4c4758>

PDB for #<Metabolite:0x00007f469e4c4758>

3D PDB for #<Metabolite:0x00007f469e4c4758>

SMILES for #<Metabolite:0x00007f469e4c4758>

INCHI for #<Metabolite:0x00007f469e4c4758>

Structure for #<Metabolite:0x00007f469e4c4758>

3D Structure for #<Metabolite:0x00007f469e4c4758>