Np mrd loader

Showing NP-Card for 3-methylcyclohexanol (NP0181983)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-03 20:35:25 UTC
Updated at2022-09-03 20:35:25 UTC
NP-MRD IDNP0181983
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-methylcyclohexanol
Description3-Methylcyclohexanol, also known as hexahydro-m-cresol, belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. 3-Methylcyclohexanol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3-Methylcyclohexanol has been detected, but not quantified in, fats and oils and herbs and spices. 3-methylcyclohexanol is found in Foeniculum vulgare and Vaccinium macrocarpon. This could make 3-methylcyclohexanol a potential biomarker for the consumption of these foods.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0181983 (3-methylcyclohexanol)


  Mrv0541 05061305592D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    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    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
Download

3D MOL for NP0181983 (3-methylcyclohexanol)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.3733    0.1206   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    0.1084    0.2386 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3129    1.3936    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    1.3777    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176    0.1668   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -1.0496    0.3542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8382   -2.2087    0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -1.0796   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802   -0.1903    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    1.1003   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -0.6572   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -0.0501    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495    1.7327   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    2.1985    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947    1.2376    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996    2.3211    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    0.1343   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949    0.1618   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025   -0.8899    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -2.9492    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184   -0.9574   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -2.0214    0.0286 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
  6  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  1
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  1
  7 20  1  0
  8 21  1  0
  8 22  1  0
M  END
Download

3D SDF for NP0181983 (3-methylcyclohexanol)


  Mrv0541 05061305592D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    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    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181983

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCCC(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3

> <INCHI_KEY>
HTSABYAWKQAHBT-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.1855

> <EXACT_MASS>
114.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.90389588435281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylcyclohexan-1-ol

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.5677125593333334

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.405769066414262

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3091166103504008

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.8241

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylcyclohexanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0181983 (3-methylcyclohexanol)

Download
PDB for NP0181983 (3-methylcyclohexanol)
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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    6    7                                                       
CONECT    6    1    3    5                                                  
CONECT    7    4    5    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

Download
3D PDB for NP0181983 (3-methylcyclohexanol)
Download
SMILES for NP0181983 (3-methylcyclohexanol)
CC1CCCC(O)C1
Download
INCHI for NP0181983 (3-methylcyclohexanol)
InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3
Download
View in JSmol
Synonyms
ValueSource
3-Methyl-cis-cyclohexanolHMDB
3-Methyl-cyclohexanolHMDB
3-Methyl-trans-cyclohexanolHMDB
3-Methylcyclohexanol, mixed isomersHMDB
3-Methylcyclohexanol, mixture OF cis and transHMDB
3-Methylcyclohexanol,camp tHMDB
cis-3-METHYLCYCLOHEXANOLHMDB
Hexahydro-m-cresolHMDB
m-Methyl-cyclohexanolHMDB
m-MethylcyclohexanolHMDB
trans-3-METHYLCYCLOHEXANOLHMDB
3-Methylcyclohexanol, (1R-cis)-isomerMeSH
3-Methylcyclohexanol, (1R-trans)-isomerMeSH
3-Methylcyclohexanol, trans-isomerMeSH
3-Methylcyclohexanol, cis-isomerMeSH
3-Methylcyclohexanol, (trans-(+-))-isomerMeSH
3-Methylcyclohexanol, (cis-(+-))-isomerMeSH
3-Methylcyclohexanol, (1S-cis)-isomerMeSH
3-MethylcyclohexanolMeSH
Chemical FormulaC7H14O
Average Mass114.1855 Da
Monoisotopic Mass114.10447 Da
IUPAC Name3-methylcyclohexan-1-ol
Traditional Name3-methylcyclohexanol
CAS Registry NumberNot Available
SMILES
CC1CCCC(O)C1
InChI Identifier
InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3
InChI KeyHTSABYAWKQAHBT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Foeniculum vulgareLOTUS Database
Vaccinium macrocarponLOTUS Database
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
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.88ALOGPS
logP1.57ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)18.41ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.82 m³·mol⁻¹ChemAxon
Polarizability13.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031538  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008146  
KNApSAcK IDNot Available
Chemspider ID11078  
KEGG Compound IDNot Available
BioCyc IDCPD-10086  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11566  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]