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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:59:42 UTC

Update Date

2022-03-07 02:55:29 UTC

HMDB ID

HMDB0037739

Secondary Accession Numbers

HMDB37739

Metabolite Identification

Common Name

7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one

Description

7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one has been detected, but not quantified in, herbs and spices. This could make 7-(1,3-cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one.

Structure

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

HMDB0037739
     RDKit          3D
7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one
 39 39  0  0  0  0  0  0  0  0999 V2000
    3.0519    1.0817    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    0.1083   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    0.5613   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -1.0955   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -1.8051   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -3.0680   -0.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -1.2885    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249   -2.4361    1.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -0.6840   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170   -1.8656   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -0.1713    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015    0.4949    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658    0.6116   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268    1.2595   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3970    1.7220   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944    1.6294    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291    0.9720    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    0.8643    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    1.2717    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    2.1081    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983    1.3660   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517    0.7715   -1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951   -0.3207   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -1.6802   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -0.6445    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -2.0861    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    0.0530   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -2.8417   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -1.9400   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -1.7554   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    0.5654    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -1.0021    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    0.2429   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    1.3179   -2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339    2.1917   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    2.7006    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548    1.1597    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396    0.0282    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923    1.6032    2.0125 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  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
M  END

  Mrv0541 02241220062D          

 17 17  0  0  0  0            999 V2000
   -3.2190    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767    0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    1.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190    0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037739

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC1=CC=CCC1)C(O)C(=O)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-11(2)9-14(16)15(17)12(3)10-13-7-5-4-6-8-13/h4-5,7,9,12,15,17H,6,8,10H2,1-3H3

> <INCHI_KEY>
ZKNLFTOBEMGDRP-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.099422131800452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(cyclohexa-1,3-dien-1-yl)-5-hydroxy-2,6-dimethylhept-2-en-4-one

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.41021588

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.165953749952703

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6010118297706866

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
73.7077

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(cyclohexa-1,3-dien-1-yl)-5-hydroxy-2,6-dimethylhept-2-en-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037739
     RDKit          3D
7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one
 39 39  0  0  0  0  0  0  0  0999 V2000
    3.0519    1.0817    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    0.1083   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    0.5613   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -1.0955   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -1.8051   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -3.0680   -0.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -1.2885    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249   -2.4361    1.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -0.6840   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170   -1.8656   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -0.1713    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015    0.4949    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658    0.6116   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268    1.2595   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3970    1.7220   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944    1.6294    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291    0.9720    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    0.8643    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    1.2717    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    2.1081    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983    1.3660   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517    0.7715   -1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951   -0.3207   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -1.6802   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -0.6445    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -2.0861    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    0.0530   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -2.8417   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -1.9400   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -1.7554   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    0.5654    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -1.0021    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    0.2429   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    1.3179   -2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339    2.1917   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    2.7006    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548    1.1597    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396    0.0282    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923    1.6032    2.0125 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  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.009   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.009  -1.543   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.677  -2.315   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.342  -1.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.342   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.677   0.764   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.010   0.764   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.670   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.662   0.764   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.670  -1.543   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.662   2.315   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.337   0.764   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.002  -1.543   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.674   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.009   0.764   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.674  -1.543   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   11   12                                                  
CONECT   10    8                                                            
CONECT   11    9   13   14                                                  
CONECT   12    9                                                            
CONECT   13   11   15                                                       
CONECT   14   11                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0037739
HETATM    1  C1  UNL     1       3.052   1.082   0.585  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.729   0.108  -0.271  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.035   0.561  -0.968  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.336  -1.095  -0.497  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.198  -1.805  -0.022  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.105  -3.068  -0.396  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.132  -1.288   0.825  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.525  -2.436   1.463  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.009  -0.684  -0.045  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.517  -1.866  -0.883  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.012  -0.171   0.909  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.201   0.495   0.273  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.266   0.612  -1.026  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.427   1.260  -1.635  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.397   1.722  -0.897  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.394   1.629   0.554  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.229   0.972   1.169  1.00  0.00           C  
HETATM   18  H1  UNL     1       3.174   0.864   1.672  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.004   1.272   0.366  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.538   2.108   0.412  1.00  0.00           H  
HETATM   21  H4  UNL     1       5.498   1.366  -0.400  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.752   0.771  -1.997  1.00  0.00           H  
HETATM   23  H6  UNL     1       5.695  -0.321  -0.937  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.025  -1.680  -1.198  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.441  -0.645   1.630  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.105  -2.086   2.274  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.427   0.053  -0.707  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.174  -2.842  -0.464  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.643  -1.940  -0.799  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.174  -1.755  -1.928  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.524   0.565   1.571  1.00  0.00           H  
HETATM   32  H15 UNL     1      -1.433  -1.002   1.509  1.00  0.00           H  
HETATM   33  H16 UNL     1      -1.460   0.243  -1.643  1.00  0.00           H  
HETATM   34  H17 UNL     1      -3.407   1.318  -2.722  1.00  0.00           H  
HETATM   35  H18 UNL     1      -5.234   2.192  -1.388  1.00  0.00           H  
HETATM   36  H19 UNL     1      -4.484   2.701   0.971  1.00  0.00           H  
HETATM   37  H20 UNL     1      -5.355   1.160   0.939  1.00  0.00           H  
HETATM   38  H21 UNL     1      -3.640   0.028   1.689  1.00  0.00           H  
HETATM   39  H22 UNL     1      -2.792   1.603   2.013  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4    4
CONECT    3   21   22   23
CONECT    4    5   24
CONECT    5    6    6    7
CONECT    7    8    9   25
CONECT    8   26
CONECT    9   10   11   27
CONECT   10   28   29   30
CONECT   11   12   31   32
CONECT   12   13   13   17
CONECT   13   14   33
CONECT   14   15   15   34
CONECT   15   16   35
CONECT   16   17   36   37
CONECT   17   38   39
END

HMDB0037739
     RDKit          3D
7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one
 39 39  0  0  0  0  0  0  0  0999 V2000
    3.0519    1.0817    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    0.1083   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    0.5613   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -1.0955   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -1.8051   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -3.0680   -0.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -1.2885    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249   -2.4361    1.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -0.6840   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170   -1.8656   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -0.1713    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015    0.4949    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658    0.6116   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268    1.2595   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3970    1.7220   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944    1.6294    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291    0.9720    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    0.8643    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    1.2717    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    2.1081    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983    1.3660   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517    0.7715   -1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951   -0.3207   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -1.6802   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -0.6445    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -2.0861    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    0.0530   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -2.8417   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -1.9400   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -1.7554   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    0.5654    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -1.0021    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    0.2429   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    1.3179   -2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339    2.1917   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    2.7006    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548    1.1597    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396    0.0282    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923    1.6032    2.0125 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  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₂

Average Molecular Weight

234.334

Monoisotopic Molecular Weight

234.161979948

IUPAC Name

7-(cyclohexa-1,3-dien-1-yl)-5-hydroxy-2,6-dimethylhept-2-en-4-one

Traditional Name

7-(cyclohexa-1,3-dien-1-yl)-5-hydroxy-2,6-dimethylhept-2-en-4-one

CAS Registry Number

Not Available

SMILES

CC(CC1=CC=CCC1)C(O)C(=O)C=C(C)C

InChI Identifier

InChI=1S/C15H22O2/c1-11(2)9-14(16)15(17)12(3)10-13-7-5-4-6-8-13/h4-5,7,9,12,15,17H,6,8,10H2,1-3H3

InChI Key

ZKNLFTOBEMGDRP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharides

Alternative Parents

Substituents

Monosaccharide
Acyloin
Alpha,beta-unsaturated ketone
Enone
Alpha-hydroxy ketone
Acryloyl-group
Secondary alcohol
Ketone
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037739)
Cell membrane (HMDB: HMDB0037739)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037739)

Source

Exogenous

Exogenous (HMDB: HMDB0037739)

Food

Food (HMDB: HMDB0037739)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037739)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Emulsifier (HMDB: HMDB0037739)

Biological role

Nutrient (HMDB: HMDB0037739)

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	0.35 g/L	ALOGPS
logP	3.3	ALOGPS
logP	3.41	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	13.17	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	73.71 m³·mol⁻¹	ChemAxon
Polarizability	27.1 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]+	158.645	31661259
DarkChem	[M-H]-	154.571	31661259
DeepCCS	[M+H]+	159.212	30932474
DeepCCS	[M-H]-	156.854	30932474
DeepCCS	[M-2H]-	189.853	30932474
DeepCCS	[M+Na]+	165.305	30932474
AllCCS	[M+H]+	157.6	32859911
AllCCS	[M+H-H2O]+	153.9	32859911
AllCCS	[M+NH4]+	161.1	32859911
AllCCS	[M+Na]+	162.1	32859911
AllCCS	[M-H]-	161.7	32859911
AllCCS	[M+Na-2H]-	162.4	32859911
AllCCS	[M+HCOO]-	163.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one	CC(CC1=CC=CCC1)C(O)C(=O)C=C(C)C	2424.0	Standard polar	33892256
7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one	CC(CC1=CC=CCC1)C(O)C(=O)C=C(C)C	1800.6	Standard non polar	33892256
7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one	CC(CC1=CC=CCC1)C(O)C(=O)C=C(C)C	1783.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one,1TMS,isomer #1	CC(C)=CC(=O)C(O[Si](C)(C)C)C(C)CC1=CC=CCC1	1973.0	Semi standard non polar	33892256
7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one,1TMS,isomer #2	CC(C)=CC(O[Si](C)(C)C)=C(O)C(C)CC1=CC=CCC1	2046.8	Semi standard non polar	33892256
7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one,2TMS,isomer #1	CC(C)=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)CC1=CC=CCC1	2044.2	Semi standard non polar	33892256
7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one,2TMS,isomer #1	CC(C)=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)CC1=CC=CCC1	1963.9	Standard non polar	33892256
7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one,1TBDMS,isomer #1	CC(C)=CC(=O)C(O[Si](C)(C)C(C)(C)C)C(C)CC1=CC=CCC1	2190.1	Semi standard non polar	33892256
7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one,1TBDMS,isomer #2	CC(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(C)CC1=CC=CCC1	2256.2	Semi standard non polar	33892256
7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one,2TBDMS,isomer #1	CC(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)CC1=CC=CCC1	2466.8	Semi standard non polar	33892256
7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one,2TBDMS,isomer #1	CC(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)CC1=CC=CCC1	2378.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9200000000-ef788bda1b397c4fdfa0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one GC-MS (1 TMS) - 70eV, Positive	splash10-00el-9230000000-54ed22e4c4cfa2852ead	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one 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 - 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one 10V, Positive-QTOF	splash10-000i-2490000000-2be51278a9839b0bc332	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one 20V, Positive-QTOF	splash10-0fl3-9810000000-4af62db50f529cd65112	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one 40V, Positive-QTOF	splash10-0gc0-9100000000-97e457a2207e4942ea07	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one 10V, Negative-QTOF	splash10-001i-0290000000-0accb7c8f314ed91b0f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one 20V, Negative-QTOF	splash10-05ai-7930000000-206dc682965278c4549c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one 40V, Negative-QTOF	splash10-0ab9-9600000000-07270247198713443986	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one 10V, Positive-QTOF	splash10-007c-6950000000-c1f8a07c2bd42d8aceb7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one 20V, Positive-QTOF	splash10-0006-9300000000-158a1dd84fd6a70f0404	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one 40V, Positive-QTOF	splash10-0006-9100000000-8b7c41d9ee2d02172832	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one 10V, Negative-QTOF	splash10-001i-0490000000-975a79e76815a31ca98f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one 20V, Negative-QTOF	splash10-01c0-4900000000-3e53fb0b9e31afee57a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one 40V, Negative-QTOF	splash10-066u-9100000000-0a0bcee48ef377b70129	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB016869

KNApSAcK ID

Not Available

Chemspider ID

35014461

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101699843

PDB ID

Not Available

ChEBI ID

168016

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one (HMDB0037739)

MOL for HMDB0037739 (7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one)

3D MOL for HMDB0037739 (7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one)

3D SDF for HMDB0037739 (7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one)

3D-SDF for HMDB0037739 (7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one)

PDB for HMDB0037739 (7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one)

3D PDB for HMDB0037739 (7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one)

SMILES for HMDB0037739 (7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one)

INCHI for HMDB0037739 (7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one)

Structure for HMDB0037739 (7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one)

3D Structure for HMDB0037739 (7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra