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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:18:35 UTC

Update Date

2022-03-07 02:55:10 UTC

HMDB ID

HMDB0037067

Secondary Accession Numbers

HMDB37067

Metabolite Identification

Common Name

Zingiberenol

Description

Zingiberenol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on Zingiberenol.

Structure

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

HMDB0037067
     RDKit          3D
Zingiberenol
 42 42  0  0  0  0  0  0  0  0999 V2000
    3.4475    1.1991    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    0.3869   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319    0.6564   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611   -0.5273   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159   -1.0772   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -0.3895    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -1.0694    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -2.4893    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547   -0.3273    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    1.0890    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984    1.6892    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    0.9765   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105    1.3123   -1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134    1.3969    0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -0.4860   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -0.9341    1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531    1.7916    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    0.6515    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283    2.0054    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   -0.0032   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138    1.7264   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    0.4738   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -1.0147   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -1.1223   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689   -2.1596   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126    0.6426   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -0.2650    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -1.0970   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -2.5292    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -3.0446   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382   -3.0356    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -0.3141    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    1.6931    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742    2.7565   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2820    1.0261   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    2.3964   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010    0.7175   -2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970    1.8071    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -0.7414   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481   -1.1041   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238   -0.6286    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341   -2.0346    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END


  Mrv0541 05061309332D          

 16 16  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  2  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037067

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC=C(C)C)C1CCC(C)(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-12(2)6-5-7-13(3)14-8-10-15(4,16)11-9-14/h6,8,10,13-14,16H,5,7,9,11H2,1-4H3

> <INCHI_KEY>
VVCHIOKYQRUBED-UHFFFAOYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.049679134482478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-ol

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.033577067333333

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.171179678489928

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4117260086285057

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
72.3771

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037067
     RDKit          3D
Zingiberenol
 42 42  0  0  0  0  0  0  0  0999 V2000
    3.4475    1.1991    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    0.3869   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319    0.6564   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611   -0.5273   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159   -1.0772   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -0.3895    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -1.0694    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -2.4893    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547   -0.3273    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    1.0890    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984    1.6892    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    0.9765   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105    1.3123   -1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134    1.3969    0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -0.4860   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -0.9341    1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531    1.7916    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    0.6515    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283    2.0054    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   -0.0032   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138    1.7264   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    0.4738   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -1.0147   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -1.1223   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689   -2.1596   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126    0.6426   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -0.2650    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -1.0970   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -2.5292    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -3.0446   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382   -3.0356    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -0.3141    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    1.6931    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742    2.7565   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2820    1.0261   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    2.3964   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010    0.7175   -2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970    1.8071    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -0.7414   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481   -1.1041   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238   -0.6286    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341   -2.0346    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.324   3.490   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   15                                                            
CONECT    5    6    7                                                       
CONECT    6    5   12                                                       
CONECT    7    5   13                                                       
CONECT    8   10   14                                                       
CONECT    9   11   14                                                       
CONECT   10    8   15                                                       
CONECT   11    9   15                                                       
CONECT   12    1    2    6                                                  
CONECT   13    3    7   14                                                  
CONECT   14    8    9   13                                                  
CONECT   15    4   10   11   16                                             
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0037067
HETATM    1  C1  UNL     1       3.447   1.199   0.841  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.968   0.387  -0.268  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.432   0.656  -0.672  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.361  -0.527  -0.949  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.016  -1.077  -0.895  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.107  -0.389   0.041  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.294  -1.069   0.049  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.005  -2.489   0.475  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.155  -0.327   1.013  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.252   1.089   0.570  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.298   1.689   0.082  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.584   0.977  -0.093  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.211   1.312  -1.451  1.00  0.00           C  
HETATM   14  O1  UNL     1      -4.513   1.397   0.851  1.00  0.00           O  
HETATM   15  C14 UNL     1      -3.330  -0.486  -0.068  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.539  -0.934   1.152  1.00  0.00           C  
HETATM   17  H1  UNL     1       2.553   1.792   0.639  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.392   0.652   1.819  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.228   2.005   1.098  1.00  0.00           H  
HETATM   20  H4  UNL     1       6.071  -0.003  -0.062  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.614   1.726  -0.467  1.00  0.00           H  
HETATM   22  H6  UNL     1       5.501   0.474  -1.745  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.989  -1.015  -1.762  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.529  -1.122  -1.914  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.069  -2.160  -0.595  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.913   0.643  -0.392  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.414  -0.265   1.074  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.702  -1.097  -0.976  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.915  -2.529   1.098  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.254  -3.045  -0.472  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.838  -3.036   0.906  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.717  -0.314   2.028  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.347   1.693   0.681  1.00  0.00           H  
HETATM   34  H18 UNL     1      -2.274   2.756  -0.224  1.00  0.00           H  
HETATM   35  H19 UNL     1      -5.282   1.026  -1.362  1.00  0.00           H  
HETATM   36  H20 UNL     1      -4.128   2.396  -1.598  1.00  0.00           H  
HETATM   37  H21 UNL     1      -3.701   0.717  -2.226  1.00  0.00           H  
HETATM   38  H22 UNL     1      -4.097   1.807   1.645  1.00  0.00           H  
HETATM   39  H23 UNL     1      -2.699  -0.741  -0.945  1.00  0.00           H  
HETATM   40  H24 UNL     1      -4.248  -1.104  -0.186  1.00  0.00           H  
HETATM   41  H25 UNL     1      -3.024  -0.629   2.102  1.00  0.00           H  
HETATM   42  H26 UNL     1      -2.534  -2.035   1.139  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4    4
CONECT    3   20   21   22
CONECT    4    5   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8    9   28
CONECT    8   29   30   31
CONECT    9   10   16   32
CONECT   10   11   11   33
CONECT   11   12   34
CONECT   12   13   14   15
CONECT   13   35   36   37
CONECT   14   38
CONECT   15   16   39   40
CONECT   16   41   42
END

HMDB0037067
     RDKit          3D
Zingiberenol
 42 42  0  0  0  0  0  0  0  0999 V2000
    3.4475    1.1991    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    0.3869   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319    0.6564   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611   -0.5273   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159   -1.0772   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -0.3895    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -1.0694    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -2.4893    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547   -0.3273    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    1.0890    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984    1.6892    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    0.9765   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105    1.3123   -1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134    1.3969    0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -0.4860   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -0.9341    1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531    1.7916    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    0.6515    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283    2.0054    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   -0.0032   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138    1.7264   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    0.4738   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -1.0147   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -1.1223   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689   -2.1596   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126    0.6426   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -0.2650    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -1.0970   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -2.5292    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -3.0446   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382   -3.0356    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -0.3141    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    1.6931    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742    2.7565   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2820    1.0261   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    2.3964   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010    0.7175   -2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970    1.8071    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -0.7414   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481   -1.1041   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238   -0.6286    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341   -2.0346    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Menthen-8-ol	HMDB
alpha,alpha,4-Trimethyl-1-cyclohexene-1-methanol	HMDB
alpha,alpha,4-Trimethylcyclohexene-1-methanol	HMDB

Chemical Formula

C₁₅H₂₆O

Average Molecular Weight

222.3663

Monoisotopic Molecular Weight

222.198365454

IUPAC Name

1-methyl-4-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-ol

Traditional Name

1-methyl-4-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-ol

CAS Registry Number

58334-55-7

SMILES

CC(CCC=C(C)C)C1CCC(C)(O)C=C1

InChI Identifier

InChI=1S/C15H26O/c1-12(2)6-5-7-13(3)14-8-10-15(4,16)11-9-14/h6,8,10,13-14,16H,5,7,9,11H2,1-4H3

InChI Key

VVCHIOKYQRUBED-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Bisabolane sesquiterpenoid
Sesquiterpenoid
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037067)

Source

Endogenous

Endogenous (HMDB: HMDB0037067)

Plant

Plant (HMDB: HMDB0037067)

Animal

Animal (HMDB: HMDB0037067)

Exogenous

Food

Food (HMDB: HMDB0037067)

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0037067)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037067)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037067)

Lipid metabolism pathway (HMDB: HMDB0037067)

Cellular process

Cell signaling (HMDB: HMDB0037067)

Biochemical process

Lipid transport (HMDB: HMDB0037067)

Role

Biological role

Energy source (HMDB: HMDB0037067)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037067)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	4.54	ALOGPS
logP	4.03	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	18.17	ChemAxon
pKa (Strongest Basic)	-1.4	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	4	ChemAxon
Refractivity	72.38 m³·mol⁻¹	ChemAxon
Polarizability	28.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	154.792	31661259
DarkChem	[M-H]-	151.292	31661259
DeepCCS	[M+H]+	157.667	30932474
DeepCCS	[M-H]-	155.309	30932474
DeepCCS	[M-2H]-	189.342	30932474
DeepCCS	[M+Na]+	164.128	30932474
AllCCS	[M+H]+	155.3	32859911
AllCCS	[M+H-H2O]+	151.5	32859911
AllCCS	[M+NH4]+	158.8	32859911
AllCCS	[M+Na]+	159.8	32859911
AllCCS	[M-H]-	161.9	32859911
AllCCS	[M+Na-2H]-	162.7	32859911
AllCCS	[M+HCOO]-	163.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zingiberenol	CC(CCC=C(C)C)C1CCC(C)(O)C=C1	2096.6	Standard polar	33892256
Zingiberenol	CC(CCC=C(C)C)C1CCC(C)(O)C=C1	1592.9	Standard non polar	33892256
Zingiberenol	CC(CCC=C(C)C)C1CCC(C)(O)C=C1	1617.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Zingiberenol,1TMS,isomer #1	CC(C)=CCCC(C)C1C=CC(C)(O[Si](C)(C)C)CC1	1746.0	Semi standard non polar	33892256
Zingiberenol,1TBDMS,isomer #1	CC(C)=CCCC(C)C1C=CC(C)(O[Si](C)(C)C(C)(C)C)CC1	1990.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Zingiberenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-4930000000-7acebd84ec8464540b92	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zingiberenol GC-MS (1 TMS) - 70eV, Positive	splash10-01t9-9460000000-d9058cd334d4cd16a94b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zingiberenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zingiberenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingiberenol 10V, Positive-QTOF	splash10-0ab9-0390000000-575d61a4b3b9bb6831ed	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingiberenol 20V, Positive-QTOF	splash10-05fr-5940000000-06db11f61dede40e96cc	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingiberenol 40V, Positive-QTOF	splash10-0gc0-9400000000-4bfbee5794678eeee439	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingiberenol 10V, Negative-QTOF	splash10-00di-0090000000-c999f133066bc0800513	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingiberenol 20V, Negative-QTOF	splash10-00di-0090000000-35ad64d65f769f75c3de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingiberenol 40V, Negative-QTOF	splash10-0a4r-3920000000-95d45b6f443e456f238f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingiberenol 10V, Positive-QTOF	splash10-05fs-9420000000-a1970d1de94704237f35	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingiberenol 20V, Positive-QTOF	splash10-05nf-9300000000-0b8f02ab632caca7af7c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingiberenol 40V, Positive-QTOF	splash10-0536-9100000000-e566c0e3b33ddeaacfc9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingiberenol 10V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingiberenol 20V, Negative-QTOF	splash10-00di-0190000000-a53fb8193b4f579af56c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingiberenol 40V, Negative-QTOF	splash10-014i-1190000000-3017571445f7e01da419	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB016051

KNApSAcK ID

C00011604

Chemspider ID

30771649

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13213649

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1037981

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Zingiberenol (HMDB0037067)

MOL for HMDB0037067 (Zingiberenol)

3D MOL for HMDB0037067 (Zingiberenol)

3D SDF for HMDB0037067 (Zingiberenol)

3D-SDF for HMDB0037067 (Zingiberenol)

PDB for HMDB0037067 (Zingiberenol)

3D PDB for HMDB0037067 (Zingiberenol)

SMILES for HMDB0037067 (Zingiberenol)

INCHI for HMDB0037067 (Zingiberenol)

Structure for HMDB0037067 (Zingiberenol)

3D Structure for HMDB0037067 (Zingiberenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra