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Showing metabocard for 1-Methylcyclohexanol (HMDB0059693)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-12-06 16:20:47 UTC
Update Date2023-02-21 17:29:12 UTC
HMDB IDHMDB0059693
Secondary Accession Numbers
  • HMDB59693
Metabolite Identification
Common Name1-Methylcyclohexanol
Description1-Methylcyclohexanol belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. 1-Methylcyclohexanol is an extremely weak basic (essentially neutral) compound (based on its pKa). Methylenecyclohexane is a very useful compound in organic syntheses.
Structure
Data?1677000552
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059693 (1-Methylcyclohexanol)

1-Methylcyclohexanol
  Mrv0541 12061216112D          

  8  8  0  0  0  0            999 V2000
    1.2448    1.8695    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
    0.1842    1.8695    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  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
  2  8  1  0  0  0  0
M  END
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3D MOL for HMDB0059693 (1-Methylcyclohexanol)

HMDB0059693
     RDKit          3D
1-Methylcyclohexanol
 22 22  0  0  0  0  0  0  0  0999 V2000
    1.9019   -0.7969    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -0.0695   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    0.4357   -1.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189   -1.0808   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -0.7252   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894    0.0982    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598    1.3608    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197    1.0025    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -1.8053    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -0.2105    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -0.8669    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    1.3771   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -2.0674   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -1.3520   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -1.6663   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -0.1622   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    0.3628   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074   -0.4417    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    1.9766    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    1.8871   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    0.8117    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    1.9324    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 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
  7 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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3D SDF for HMDB0059693 (1-Methylcyclohexanol)

1-Methylcyclohexanol
  Mrv0541 12061216112D          

  8  8  0  0  0  0            999 V2000
    1.2448    1.8695    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
    0.1842    1.8695    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  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
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059693

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-7(8)5-3-2-4-6-7/h8H,2-6H2,1H3

> <INCHI_KEY>
VTBOTOBFGSVRMA-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.1855

> <EXACT_MASS>
114.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.69328570733756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methylcyclohexan-1-ol

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.5612701313333335

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.036485315629847

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0332413229435051

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.9137

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylcyclohexanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0059693 (1-Methylcyclohexanol)

HMDB0059693
     RDKit          3D
1-Methylcyclohexanol
 22 22  0  0  0  0  0  0  0  0999 V2000
    1.9019   -0.7969    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -0.0695   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    0.4357   -1.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189   -1.0808   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -0.7252   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894    0.0982    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598    1.3608    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197    1.0025    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -1.8053    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -0.2105    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -0.8669    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    1.3771   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -2.0674   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -1.3520   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -1.6663   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -0.1622   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    0.3628   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074   -0.4417    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    1.9766    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    1.8871   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    0.8117    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    1.9324    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 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
  7 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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PDB for HMDB0059693 (1-Methylcyclohexanol)

HEADER    PROTEIN                                 06-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1-Methylcyclohexanol                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-DEC-12         0                                  
HETATM    1  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.344   3.490   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   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  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    8                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0059693 (1-Methylcyclohexanol)

COMPND    HMDB0059693
HETATM    1  C1  UNL     1       1.902  -0.797   0.863  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.978  -0.070  -0.132  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.875   0.436  -1.102  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.119  -1.081  -0.767  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.320  -0.725  -0.934  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.889   0.098   0.176  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.060   1.361   0.249  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.320   1.002   0.643  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.162  -1.805   0.502  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.812  -0.211   1.065  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.366  -0.867   1.855  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.733   1.377  -1.281  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.148  -2.067  -0.216  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.493  -1.352  -1.800  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.930  -1.666  -0.994  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.476  -0.162  -1.882  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.919   0.363  -0.068  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.907  -0.442   1.150  1.00  0.00           H  
HETATM   19  H11 UNL     1      -1.508   1.977   1.076  1.00  0.00           H  
HETATM   20  H12 UNL     1      -1.172   1.887  -0.697  1.00  0.00           H  
HETATM   21  H13 UNL     1       0.319   0.812   1.756  1.00  0.00           H  
HETATM   22  H14 UNL     1       0.955   1.932   0.540  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4    8
CONECT    3   12
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7    8   19   20
CONECT    8   21   22
END
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SMILES for HMDB0059693 (1-Methylcyclohexanol)

CC1(O)CCCCC1
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INCHI for HMDB0059693 (1-Methylcyclohexanol)

InChI=1S/C7H14O/c1-7(8)5-3-2-4-6-7/h8H,2-6H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H14O
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
IUPAC Name1-methylcyclohexan-1-ol
Traditional Namemethylcyclohexanol
CAS Registry NumberNot Available
SMILES
CC1(O)CCCCC1
InChI Identifier
InChI=1S/C7H14O/c1-7(8)5-3-2-4-6-7/h8H,2-6H2,1H3
InChI KeyVTBOTOBFGSVRMA-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
  • Tertiary alcohol
  • Cyclic alcohol
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility8.6 g/LALOGPS
logP1.81ALOGPS
logP1.56ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)19.04ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.91 m³·mol⁻¹ChemAxon
Polarizability13.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+124.36231661259
DarkChem[M-H]-118.40531661259
DeepCCS[M+H]+132.26630932474
DeepCCS[M-H]-129.97430932474
DeepCCS[M-2H]-165.77230932474
DeepCCS[M+Na]+140.81730932474
AllCCS[M+H]+124.332859911
AllCCS[M+H-H2O]+119.532859911
AllCCS[M+NH4]+128.832859911
AllCCS[M+Na]+130.132859911
AllCCS[M-H]-127.232859911
AllCCS[M+Na-2H]-129.932859911
AllCCS[M+HCOO]-132.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.73 minutes32390414
Predicted by Siyang on May 30, 202213.054 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.59 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1805.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid437.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid159.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid268.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid305.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid554.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid595.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)133.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1086.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid326.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1197.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid428.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid343.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate583.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA529.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water80.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-MethylcyclohexanolCC1(O)CCCCC11394.8Standard polar33892256
1-MethylcyclohexanolCC1(O)CCCCC1898.5Standard non polar33892256
1-MethylcyclohexanolCC1(O)CCCCC1911.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Methylcyclohexanol,1TMS,isomer #1CC1(O[Si](C)(C)C)CCCCC11032.9Semi standard non polar33892256
1-Methylcyclohexanol,1TBDMS,isomer #1CC1(O[Si](C)(C)C(C)(C)C)CCCCC11276.2Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11550
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available