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Showing metabocard for 1,2-Cyclohexanediol (HMDB0244061)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:15:21 UTC
Update Date2021-09-26 22:51:32 UTC
HMDB IDHMDB0244061
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2-Cyclohexanediol
Description1,2-Cyclohexanediol, also known as 2-hydroxycyclohexanol, belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. Based on a literature review very few articles have been published on 1,2-Cyclohexanediol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-cyclohexanediol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Cyclohexanediol 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 HMDB0244061 (1,2-Cyclohexanediol)


  Mrv1533004241501052D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0244061 (1,2-Cyclohexanediol)

HMDB0244061
     RDKit          3D
1,2-Cyclohexanediol
 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.1494   -1.7226    1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -1.3284    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -1.0457   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    0.3716   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541    1.2501    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126    1.1235    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -0.2244    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -0.2619   -0.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -0.9301    2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -2.2287   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999   -1.3461   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -1.7495   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    0.3789   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    0.8473   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    2.3160   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863    1.1505    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    1.8445   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    1.4509    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -0.5022    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    0.6066   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
M  END
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3D SDF for HMDB0244061 (1,2-Cyclohexanediol)


  Mrv1533004241501052D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244061

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CCCCC1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2

> <INCHI_KEY>
PFURGBBHAOXLIO-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.16

> <EXACT_MASS>
116.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.804637267975625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexane-1,2-diol

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.20578985600000005

> <ALOGPS_LOGS>
0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.347902938415569

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.909715126583048

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1440200835291483

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
30.636999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-cyclohexanediol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244061 (1,2-Cyclohexanediol)

HMDB0244061
     RDKit          3D
1,2-Cyclohexanediol
 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.1494   -1.7226    1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -1.3284    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -1.0457   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    0.3716   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541    1.2501    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126    1.1235    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -0.2244    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -0.2619   -0.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -0.9301    2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -2.2287   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999   -1.3461   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -1.7495   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    0.3789   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    0.8473   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    2.3160   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863    1.1505    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    1.8445   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    1.4509    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -0.5022    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    0.6066   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0244061 (1,2-Cyclohexanediol)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0244061 (1,2-Cyclohexanediol)

COMPND    HMDB0244061
HETATM    1  O1  UNL     1      -0.149  -1.723   1.475  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.254  -1.328   0.188  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.889  -1.046  -0.720  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.329   0.372  -0.769  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.754   1.250   0.292  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.713   1.124   0.487  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.280  -0.224   0.241  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.984  -0.262  -0.974  1.00  0.00           O  
HETATM    9  H1  UNL     1      -0.350  -0.930   2.028  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.793  -2.229  -0.228  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.600  -1.346  -1.765  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.722  -1.749  -0.445  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.450   0.379  -0.624  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.155   0.847  -1.766  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.958   2.316  -0.025  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.286   1.150   1.278  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.241   1.845  -0.197  1.00  0.00           H  
HETATM   18  H10 UNL     1       0.952   1.451   1.537  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.980  -0.502   1.077  1.00  0.00           H  
HETATM   20  H12 UNL     1       2.446   0.607  -1.091  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3    7   10
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7    8   19
CONECT    8   20
END
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SMILES for HMDB0244061 (1,2-Cyclohexanediol)

OC1CCCCC1O
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INCHI for HMDB0244061 (1,2-Cyclohexanediol)

InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-HydroxycyclohexanolChEBI
cis-1,2-CyclohexanediolHMDB
1,2-Cyclohexanediol, (trans)-isomerHMDB
trans-1,2-CyclohexanediolHMDB
1,2-Cyclohexanediol, (cis)-isomerHMDB
1,2-CyclohexanediolChEBI
Chemical FormulaC6H12O2
Average Molecular Weight116.16
Monoisotopic Molecular Weight116.083729626
IUPAC Namecyclohexane-1,2-diol
Traditional Name1,2-cyclohexanediol
CAS Registry NumberNot Available
SMILES
OC1CCCCC1O
InChI Identifier
InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2
InChI KeyPFURGBBHAOXLIO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentCyclohexanols
Alternative Parents
Substituents
  • Cyclohexanol
  • Cyclic alcohol
  • 1,2-diol
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP0.12ALOGPS
logP0.21ChemAxon
logS0.43ALOGPS
pKa (Strongest Acidic)13.91ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.64 m³·mol⁻¹ChemAxon
Polarizability12.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+129.84730932474
DeepCCS[M-H]-127.74130932474
DeepCCS[M-2H]-163.35230932474
DeepCCS[M+Na]+138.18930932474
AllCCS[M+H]+127.232859911
AllCCS[M+H-H2O]+122.532859911
AllCCS[M+NH4]+131.732859911
AllCCS[M+Na]+133.032859911
AllCCS[M-H]-121.332859911
AllCCS[M+Na-2H]-123.932859911
AllCCS[M+HCOO]-126.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-CyclohexanediolOC1CCCCC1O1964.6Standard polar33892256
1,2-CyclohexanediolOC1CCCCC1O1060.0Standard non polar33892256
1,2-CyclohexanediolOC1CCCCC1O1047.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Cyclohexanediol GC-MS (Non-derivatized) - 70eV, Positivesplash10-054p-9000000000-09aa7f7059c8a24ac98d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Cyclohexanediol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Cyclohexanediol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Cyclohexanediol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Cyclohexanediol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Cyclohexanediol GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Cyclohexanediol 10V, Positive-QTOFsplash10-00l2-9300000000-670f57fc990b1cc36cdd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Cyclohexanediol 20V, Positive-QTOFsplash10-053u-9000000000-d59a2f8c08df80b19bb82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Cyclohexanediol 40V, Positive-QTOFsplash10-001i-9000000000-7b25ad11247e064485392021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Cyclohexanediol 10V, Negative-QTOFsplash10-014i-5900000000-48c67a05b731397f5f962021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Cyclohexanediol 20V, Negative-QTOFsplash10-014j-7900000000-b5c95225a29d6fb299982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Cyclohexanediol 40V, Negative-QTOFsplash10-052f-9000000000-196e266cc60f079ca2bb2021-10-12Wishart 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 IDNot Available
KNApSAcK IDC00011656
Chemspider ID13012
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCyclohexane-1,2-diol
METLIN IDNot Available
PubChem Compound13601
PDB IDNot Available
ChEBI ID24567
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1536111
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 ]