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Showing metabocard for 3,5-Dimethylcyclohexanol (HMDB0061913)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:57:12 UTC
Update Date2022-03-07 03:17:49 UTC
HMDB IDHMDB0061913
Secondary Accession Numbers
  • HMDB61913
Metabolite Identification
Common Name3,5-Dimethylcyclohexanol
Description3,5-Dimethylcyclohexanol belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. 3,5-Dimethylcyclohexanol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563866246
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061913 (3,5-Dimethylcyclohexanol)


  Mrv0541 10081412352D          

  9  9  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
    2.1434   -0.4125    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
    0.0000    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
    0.7145    1.2375    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
    0.0000    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
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for HMDB0061913 (3,5-Dimethylcyclohexanol)

HMDB0061913
     RDKit          3D
3,5-Dimethylcyclohexanol
 25 25  0  0  0  0  0  0  0  0999 V2000
    2.7402    0.1342   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    0.2555    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -1.0376   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526   -0.8136    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814   -2.0869    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    0.1447   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215    1.4393   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839    2.0814    0.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369    1.3370   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099    0.7251    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026    0.4472   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264   -0.9381    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    0.5390    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -1.0260   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -1.9233    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -0.3021    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -2.2360    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234   -2.9212    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903   -2.1815    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    0.3604   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -0.3223   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    2.0582   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    2.7335    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236    1.2295   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    2.3036   -0.3345 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
M  END
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3D SDF for HMDB0061913 (3,5-Dimethylcyclohexanol)


  Mrv0541 10081412352D          

  9  9  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
    2.1434   -0.4125    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
    0.0000    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
    0.7145    1.2375    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
    0.0000    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
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061913

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(C)CC(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-6-3-7(2)5-8(9)4-6/h6-9H,3-5H2,1-2H3

> <INCHI_KEY>
WIYNOPYNRFPWNB-UHFFFAOYSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
15.90621019014441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dimethylcyclohexan-1-ol

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.8547316556666664

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.66819877070615

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1943298576931287

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
38.372699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dimethylcyclohexanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061913 (3,5-Dimethylcyclohexanol)

HMDB0061913
     RDKit          3D
3,5-Dimethylcyclohexanol
 25 25  0  0  0  0  0  0  0  0999 V2000
    2.7402    0.1342   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    0.2555    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -1.0376   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526   -0.8136    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814   -2.0869    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    0.1447   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215    1.4393   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839    2.0814    0.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369    1.3370   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099    0.7251    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026    0.4472   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264   -0.9381    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    0.5390    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -1.0260   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -1.9233    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -0.3021    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -2.2360    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234   -2.9212    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903   -2.1815    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    0.3604   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -0.3223   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    2.0582   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    2.7335    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236    1.2295   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    2.3036   -0.3345 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
M  END
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PDB for HMDB0061913 (3,5-Dimethylcyclohexanol)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   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       0.000   1.540   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    6    7                                                       
CONECT    4    6    8                                                       
CONECT    5    7    8                                                       
CONECT    6    1    3    4                                                  
CONECT    7    2    3    5                                                  
CONECT    8    4    5    9                                                  
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0061913 (3,5-Dimethylcyclohexanol)

COMPND    HMDB0061913
HETATM    1  C1  UNL     1       2.740   0.134  -0.069  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.282   0.256   0.164  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.527  -1.038  -0.154  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.853  -0.814   0.484  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.581  -2.087   0.723  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.561   0.145  -0.432  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.822   1.439  -0.436  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.084   2.081   0.782  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.637   1.337  -0.682  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.310   0.725   0.697  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.103   0.447  -1.047  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.026  -0.938   0.065  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.102   0.539   1.226  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.392  -1.026  -1.264  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.024  -1.923   0.228  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.704  -0.302   1.478  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.419  -2.236   0.015  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.823  -2.921   0.653  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.990  -2.182   1.763  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.607   0.360  -0.087  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.631  -0.322  -1.441  1.00  0.00           H  
HETATM   22  H13 UNL     1      -1.262   2.058  -1.273  1.00  0.00           H  
HETATM   23  H14 UNL     1      -1.836   2.733   0.675  1.00  0.00           H  
HETATM   24  H15 UNL     1       0.924   1.230  -1.732  1.00  0.00           H  
HETATM   25  H16 UNL     1       1.107   2.304  -0.335  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    9   13
CONECT    3    4   14   15
CONECT    4    5    6   16
CONECT    5   17   18   19
CONECT    6    7   20   21
CONECT    7    8    9   22
CONECT    8   23
CONECT    9   24   25
END
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SMILES for HMDB0061913 (3,5-Dimethylcyclohexanol)

CC1CC(C)CC(O)C1
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INCHI for HMDB0061913 (3,5-Dimethylcyclohexanol)

InChI=1S/C8H16O/c1-6-3-7(2)5-8(9)4-6/h6-9H,3-5H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H16O
Average Molecular Weight128.212
Monoisotopic Molecular Weight128.120115134
IUPAC Name3,5-dimethylcyclohexan-1-ol
Traditional Name3,5-dimethylcyclohexanol
CAS Registry NumberNot Available
SMILES
CC1CC(C)CC(O)C1
InChI Identifier
InChI=1S/C8H16O/c1-6-3-7(2)5-8(9)4-6/h6-9H,3-5H2,1-2H3
InChI KeyWIYNOPYNRFPWNB-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
  • 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
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
Water Solubility3.54 g/LALOGPS
logP2.31ALOGPS
logP1.85ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)18.67ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.37 m³·mol⁻¹ChemAxon
Polarizability15.91 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]+128.05631661259
DarkChem[M-H]-123.64831661259
DeepCCS[M+H]+139.01630932474
DeepCCS[M-H]-136.01930932474
DeepCCS[M-2H]-172.91830932474
DeepCCS[M+Na]+148.04330932474
AllCCS[M+H]+128.132859911
AllCCS[M+H-H2O]+123.432859911
AllCCS[M+NH4]+132.432859911
AllCCS[M+Na]+133.732859911
AllCCS[M-H]-130.832859911
AllCCS[M+Na-2H]-133.132859911
AllCCS[M+HCOO]-135.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,5-DimethylcyclohexanolCC1CC(C)CC(O)C11673.1Standard polar33892256
3,5-DimethylcyclohexanolCC1CC(C)CC(O)C1998.2Standard non polar33892256
3,5-DimethylcyclohexanolCC1CC(C)CC(O)C11006.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,5-Dimethylcyclohexanol,1TMS,isomer #1CC1CC(C)CC(O[Si](C)(C)C)C11081.4Semi standard non polar33892256
3,5-Dimethylcyclohexanol,1TBDMS,isomer #1CC1CC(C)CC(O[Si](C)(C)C(C)(C)C)C11322.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dimethylcyclohexanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0903-9100000000-4f1dc7fdad22b60785742017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dimethylcyclohexanol GC-MS (1 TMS) - 70eV, Positivesplash10-0079-9500000000-8a774986d793deaed3352017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dimethylcyclohexanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dimethylcyclohexanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylcyclohexanol 10V, Positive-QTOFsplash10-03fr-0900000000-262ec98b8b99995751b52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylcyclohexanol 20V, Positive-QTOFsplash10-03fr-2900000000-79f96d2b380da48506a22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylcyclohexanol 40V, Positive-QTOFsplash10-05mo-9000000000-070287caf42a918d11c42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylcyclohexanol 10V, Negative-QTOFsplash10-004i-0900000000-d3b67850eed90ad731722017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylcyclohexanol 20V, Negative-QTOFsplash10-004i-0900000000-6456975ae183bf585ba42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylcyclohexanol 40V, Negative-QTOFsplash10-002e-9300000000-d9c24caabe601034acef2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylcyclohexanol 10V, Positive-QTOFsplash10-040c-9500000000-cb50c7bb9cc18a2cdf792021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylcyclohexanol 20V, Positive-QTOFsplash10-0a4l-9100000000-c0b147a4595101f4a4b92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylcyclohexanol 40V, Positive-QTOFsplash10-066u-9000000000-a904380e6b81028cc5a62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylcyclohexanol 10V, Negative-QTOFsplash10-004i-0900000000-bee7ac1d3a1a6107f9152021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylcyclohexanol 20V, Negative-QTOFsplash10-004i-0900000000-46b63c21cb4ca22afe3b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylcyclohexanol 40V, Negative-QTOFsplash10-002f-7900000000-cba119b80ed6ff4287992021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not 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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21584
PDB IDNot Available
ChEBI ID88850
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