Hmdb loader

Showing metabocard for Methyl cyclohexanecarboxylate (HMDB0031343)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:42:25 UTC
Update Date2023-02-21 17:20:27 UTC
HMDB IDHMDB0031343
Secondary Accession Numbers
  • HMDB31343
Metabolite Identification
Common NameMethyl cyclohexanecarboxylate
DescriptionMethyl cyclohexanecarboxylate, also known as fema 3568 or hexahydrobenzoic acid methyl ester, belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Methyl cyclohexanecarboxylate is a berry, estery, and fruity tasting compound. Methyl cyclohexanecarboxylate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Methyl cyclohexanecarboxylate.
Structure
Data?1677000027
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031343 (Methyl cyclohexanecarboxylate)


  Mrv0541 05061305532D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    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
    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
    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031343 (Methyl cyclohexanecarboxylate)

HMDB0031343
     RDKit          3D
Methyl cyclohexanecarboxylate
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.8814    0.2069   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    0.5045   -0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -0.4531    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -1.6277    0.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -0.0607    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -1.2087    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -0.9951    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075    0.4574    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544    1.3742   -0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    0.6016   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287    1.1269    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926   -0.6165    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    0.0208   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    0.7183    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -1.2965    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -2.1800    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -1.3743   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -1.5734    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    0.5014   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365    0.7078    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297    2.1874    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    1.8735   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    1.2713   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -0.1658   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0031343 (Methyl cyclohexanecarboxylate)


  Mrv0541 05061305532D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    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
    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
    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031343

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3

> <INCHI_KEY>
ZQWPRMPSCMSAJU-UHFFFAOYSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.185732302130788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl cyclohexanecarboxylate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.0360505593333333

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.062871804856294

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
38.615

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl cyclohexanecarboxylate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031343 (Methyl cyclohexanecarboxylate)

HMDB0031343
     RDKit          3D
Methyl cyclohexanecarboxylate
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.8814    0.2069   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    0.5045   -0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -0.4531    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -1.6277    0.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -0.0607    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -1.2087    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -0.9951    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075    0.4574    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544    1.3742   -0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    0.6016   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287    1.1269    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926   -0.6165    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    0.0208   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    0.7183    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -1.2965    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -2.1800    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -1.3743   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -1.5734    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    0.5014   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365    0.7078    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297    2.1874    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    1.8735   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    1.2713   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -0.1658   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

PDB for HMDB0031343 (Methyl cyclohexanecarboxylate)

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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7                                                       
CONECT    7    5    6    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    1    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0031343 (Methyl cyclohexanecarboxylate)

COMPND    HMDB0031343
HETATM    1  C1  UNL     1       3.881   0.207  -0.233  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.499   0.505  -0.084  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.555  -0.453   0.238  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.947  -1.628   0.403  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.135  -0.061   0.374  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.758  -1.209   0.725  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.085  -0.995   0.038  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.508   0.457   0.082  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.554   1.374  -0.608  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.268   0.602  -0.929  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.429   1.127   0.065  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.193  -0.617   0.447  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.119   0.021  -1.285  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.003   0.718   1.176  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.955  -1.296   1.815  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.347  -2.180   0.386  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.089  -1.374  -1.010  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.843  -1.573   0.608  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.528   0.501  -0.372  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.636   0.708   1.165  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.230   2.187   0.089  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.963   1.873  -1.498  1.00  0.00           H  
HETATM   23  H13 UNL     1       0.543   1.271  -1.237  1.00  0.00           H  
HETATM   24  H14 UNL     1      -0.533  -0.166  -1.692  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   10   14
CONECT    6    7   15   16
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   10   21   22
CONECT   10   23   24
END
Download

SMILES for HMDB0031343 (Methyl cyclohexanecarboxylate)

COC(=O)C1CCCCC1
Download

INCHI for HMDB0031343 (Methyl cyclohexanecarboxylate)

InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Cyclohexanecarboxylic acid methyl esterChEBI
Cyclohexanecarboxylic acid, methyl esterChEBI
FEMA 3568ChEBI
Hexahydrobenzoic acid methyl esterChEBI
Methyl cyclohexanoateChEBI
Methyl cyclohexylcarboxylateChEBI
Methyl cyclohexylformateChEBI
Methyl ester OF cyclohexanecarboxylic acidChEBI
Methyl hexahydrobenzoateChEBI
Cyclohexanecarboxylate methyl esterGenerator
Cyclohexanecarboxylate, methyl esterGenerator
Hexahydrobenzoate methyl esterGenerator
Methyl cyclohexanoic acidGenerator
Methyl cyclohexylcarboxylic acidGenerator
Methyl cyclohexylformic acidGenerator
Methyl ester OF cyclohexanecarboxylateGenerator
Methyl hexahydrobenzoic acidGenerator
Methyl cyclohexanecarboxylic acidGenerator
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Namemethyl cyclohexanecarboxylate
Traditional Namemethyl cyclohexanecarboxylate
CAS Registry Number4630-82-4
SMILES
COC(=O)C1CCCCC1
InChI Identifier
InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3
InChI KeyZQWPRMPSCMSAJU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentMethyl esters
Alternative Parents
Substituents
  • Methyl ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point183.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility453.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.248 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.55 g/LALOGPS
logP1.85ALOGPS
logP2.04ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.62 m³·mol⁻¹ChemAxon
Polarizability16.19 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]+131.88431661259
DarkChem[M-H]-129.05231661259
DeepCCS[M+H]+137.19630932474
DeepCCS[M-H]-134.60530932474
DeepCCS[M-2H]-170.93130932474
DeepCCS[M+Na]+146.17730932474
AllCCS[M+H]+132.332859911
AllCCS[M+H-H2O]+127.832859911
AllCCS[M+NH4]+136.532859911
AllCCS[M+Na]+137.732859911
AllCCS[M-H]-133.232859911
AllCCS[M+Na-2H]-135.132859911
AllCCS[M+HCOO]-137.232859911

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, 2022.4.97 minutes32390414
Predicted by Siyang on May 30, 202215.2946 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.11 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2156.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid520.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid197.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid342.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid339.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid566.6 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 Acid671.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)123.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1302.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid416.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1281.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid388.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid397.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate572.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA475.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water79.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl cyclohexanecarboxylateCOC(=O)C1CCCCC11466.8Standard polar33892256
Methyl cyclohexanecarboxylateCOC(=O)C1CCCCC11047.1Standard non polar33892256
Methyl cyclohexanecarboxylateCOC(=O)C1CCCCC11085.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl cyclohexanecarboxylate EI-B (Non-derivatized)splash10-0bu9-9300000000-4e253eb261ff28940df32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl cyclohexanecarboxylate EI-B (Non-derivatized)splash10-0bu9-9300000000-4e253eb261ff28940df32018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl cyclohexanecarboxylate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9300000000-3b8580be3f4f87a8f0922017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl cyclohexanecarboxylate 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 - Methyl cyclohexanecarboxylate 10V, Positive-QTOFsplash10-0006-1900000000-7c75d866855dfdd9025a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cyclohexanecarboxylate 20V, Positive-QTOFsplash10-01ox-5900000000-5335c262f7c3be73354c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cyclohexanecarboxylate 40V, Positive-QTOFsplash10-0536-9000000000-fa98ac655b4ed1289fd72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cyclohexanecarboxylate 10V, Negative-QTOFsplash10-0006-0900000000-8a6427304754d4261dee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cyclohexanecarboxylate 20V, Negative-QTOFsplash10-0006-0900000000-864d5c832117c911b41c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cyclohexanecarboxylate 40V, Negative-QTOFsplash10-057i-9500000000-2bddacfd6c82635ad3b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cyclohexanecarboxylate 10V, Positive-QTOFsplash10-001l-7900000000-7e734b8c3b037d47e8782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cyclohexanecarboxylate 20V, Positive-QTOFsplash10-001i-9000000000-5b2dd29e128fa30662df2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cyclohexanecarboxylate 40V, Positive-QTOFsplash10-053u-9000000000-1c735930e6304af3c93e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cyclohexanecarboxylate 10V, Negative-QTOFsplash10-0006-0900000000-79021d3c77ca4f42cfb62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cyclohexanecarboxylate 20V, Negative-QTOFsplash10-0006-2900000000-dbe4e092e45176c958f42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cyclohexanecarboxylate 40V, Negative-QTOFsplash10-0550-8900000000-f1face1dec9c6886bbc42021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Diarrhea-predominant IBS		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Diarrhoea predominant irritable bowel syndrome
  1. Ahmed I, Greenwood R, Costello Bde L, Ratcliffe NM, Probert CS: An investigation of fecal volatile organic metabolites in irritable bowel syndrome. PLoS One. 2013;8(3):e58204. doi: 10.1371/journal.pone.0058204. Epub 2013 Mar 13. [PubMed:23516449 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Ulcerative colitis
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003407
KNApSAcK IDNot Available
Chemspider ID19536
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20748
PDB IDNot Available
ChEBI ID88845
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028511
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .