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Showing metabocard for 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)- (HMDB0256048)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:18:15 UTC
Update Date2021-09-26 23:11:26 UTC
HMDB IDHMDB0256048
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-
Descriptionp-Mentha-8(9)-en-1,2-diol belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review very few articles have been published on p-Mentha-8(9)-en-1,2-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-cyclohexanediol, 1-methyl-4-(1-methylethenyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256048 (1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-)


  Mrv1652311151710112D          

 12 12  0  0  0  0            999 V2000
    1.0741   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    1.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
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3D MOL for HMDB0256048 (1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-)

HMDB0256048
     RDKit          3D
1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.9881    0.8389   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -0.0536   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -0.9069    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -0.2802   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.5854   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    0.4524   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    0.0885   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -1.3808   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    0.7293   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    0.7196    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096    0.7684    2.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -0.0337    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    1.5049   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    0.9312   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -1.8813    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386   -0.3878    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -1.0377    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094   -1.3536   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    0.2371   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    1.6435   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    1.4469   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -0.2706   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -2.0102   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091   -1.6320   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -1.7116    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    0.0701   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    1.7565    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    1.5479    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    0.5921    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -0.9727    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END
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3D SDF for HMDB0256048 (1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-)


  Mrv1652311151710112D          

 12 12  0  0  0  0            999 V2000
    1.0741   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    1.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256048

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3

> <INCHI_KEY>
WKZWTZTZWGWEGE-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.661475084010412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.1573275709999997

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.138001665059903

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.72647686245353

> <JCHEM_PKA_STRONGEST_BASIC>
-3.207704561297077

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
48.7509

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
limonene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256048 (1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-)

HMDB0256048
     RDKit          3D
1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.9881    0.8389   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -0.0536   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -0.9069    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -0.2802   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.5854   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    0.4524   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    0.0885   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -1.3808   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    0.7293   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    0.7196    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096    0.7684    2.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -0.0337    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    1.5049   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    0.9312   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -1.8813    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386   -0.3878    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -1.0377    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094   -1.3536   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    0.2371   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    1.6435   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    1.4469   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -0.2706   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -2.0102   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091   -1.6320   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -1.7116    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    0.0701   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    1.7565    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    1.5479    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    0.5921    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -0.9727    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END
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PDB for HMDB0256048 (1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-)

HEADER    PROTEIN                                 15-NOV-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-NOV-17         0                                  
HETATM    1  C   UNK     0       2.005  -3.395   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.625  -2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.705  -3.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.625  -1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.965  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.965   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.625   1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.625   3.465   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.035   2.555   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.705   1.155   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.035   1.925   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.705  -0.385   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    4                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0256048 (1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-)

COMPND    HMDB0256048
HETATM    1  C1  UNL     1       2.988   0.839  -0.687  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.278  -0.054  -0.023  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.960  -0.907   0.988  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.824  -0.280  -0.202  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.312   0.585  -1.317  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.179   0.452  -1.521  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.894   0.089  -0.245  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.121  -1.381  -0.082  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.156   0.729  -0.268  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.140   0.720   0.902  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.910   0.768   2.060  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.128  -0.034   1.108  1.00  0.00           C  
HETATM   13  H1  UNL     1       2.585   1.505  -1.440  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.045   0.931  -0.483  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.425  -1.881   1.103  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.939  -0.388   1.981  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.003  -1.038   0.662  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.709  -1.354  -0.493  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.788   0.237  -2.255  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.594   1.644  -1.176  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.550   1.447  -1.842  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.448  -0.271  -2.312  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.575  -2.010  -0.807  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.209  -1.632  -0.189  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.836  -1.712   0.932  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.867   0.070  -0.334  1.00  0.00           H  
HETATM   27  H15 UNL     1      -0.866   1.756   0.558  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.529   1.548   1.951  1.00  0.00           H  
HETATM   29  H17 UNL     1       0.777   0.592   1.788  1.00  0.00           H  
HETATM   30  H18 UNL     1      -0.076  -0.973   1.643  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3    4
CONECT    3   15   16   17
CONECT    4    5   12   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    9   10
CONECT    8   23   24   25
CONECT    9   26
CONECT   10   11   12   27
CONECT   11   28
CONECT   12   29   30
END
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SMILES for HMDB0256048 (1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-)

CC(=C)C1CCC(C)(O)C(O)C1
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INCHI for HMDB0256048 (1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-)

InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Methyl-4-(1-methylethenyl)-1,2-cyclohexanediolChEBI
1-Methyl-4-(1-methylvinyl)cyclohexane-1,2-diolChEBI
Menth-8-ene-1,2-diolChEBI
p-Menth-8(9)-ene-1,2-diolChEBI
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol
Traditional Namelimonene-1,2-diol
CAS Registry NumberNot Available
SMILES
CC(=C)C1CCC(C)(O)C(O)C1
InChI Identifier
InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3
InChI KeyWKZWTZTZWGWEGE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Cyclohexanol
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • 1,2-diol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.11ALOGPS
logP1.16ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)13.73ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.75 m³·mol⁻¹ChemAxon
Polarizability19.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+141.63530932474
DeepCCS[M-H]-139.15330932474
DeepCCS[M-2H]-175.22330932474
DeepCCS[M+Na]+150.57530932474
AllCCS[M+H]+139.132859911
AllCCS[M+H-H2O]+134.932859911
AllCCS[M+NH4]+143.132859911
AllCCS[M+Na]+144.232859911
AllCCS[M-H]-141.132859911
AllCCS[M+Na-2H]-142.532859911
AllCCS[M+HCOO]-144.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-CC(=C)C1CCC(C)(O)C(O)C12233.7Standard polar33892256
1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-CC(=C)C1CCC(C)(O)C(O)C11326.1Standard non polar33892256
1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-CC(=C)C1CCC(C)(O)C(O)C11353.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)- GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kur-9300000000-6d0a2aed02ffcbd089942021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)- GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)- GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)- GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)- GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)- GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)- GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)- GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)- 10V, Positive-QTOFsplash10-00di-0900000000-e36d66ff68de74ed77ca2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)- 20V, Positive-QTOFsplash10-0fk9-3900000000-7182fbe31afa52740a252016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)- 40V, Positive-QTOFsplash10-0lea-9100000000-151dcc92f673bd69d8b12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)- 10V, Negative-QTOFsplash10-014i-0900000000-e8c9bbfc6b520b4b26a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)- 20V, Negative-QTOFsplash10-014i-0900000000-d71c81abd032e02e02f82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)- 40V, Negative-QTOFsplash10-0udi-7900000000-590fa6ceb6ba2b15002c2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003970
KNApSAcK IDC00010924
Chemspider ID85027
KEGG Compound IDC18020
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID17219
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1289451
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]