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Showing metabocard for 4-Hydroxycyclohexylcarboxylic acid (HMDB0001988)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:30 UTC
Update Date2022-03-07 02:49:12 UTC
HMDB IDHMDB0001988
Secondary Accession Numbers
  • HMDB01988
Metabolite Identification
Common Name4-Hydroxycyclohexylcarboxylic acid
Description4-Hydroxycyclohexylcarboxylic acid belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. 4-Hydroxycyclohexylcarboxylic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 4-hydroxycyclohexylcarboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4-Hydroxycyclohexylcarboxylic acid.
Structure
Data?1582752222
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001988 (4-Hydroxycyclohexylcarboxylic acid)


  Mrv0541 02231219182D          

 10 10  0  0  0  0            999 V2000
   15.4680   -7.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4680   -7.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7535   -6.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7535   -8.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0390   -7.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0390   -7.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1824   -6.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1824   -5.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8968   -7.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3246   -8.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for HMDB0001988 (4-Hydroxycyclohexylcarboxylic acid)

HMDB0001988
     RDKit          3D
4-Hydroxycyclohexylcarboxylic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.7181   -0.8031   -1.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    0.0490   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173    0.7105    0.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    0.3046   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -0.0123    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -0.4094    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640    0.2516    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    0.3688    0.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445   -0.5549   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -0.4934   -1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    1.4884   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    1.4055   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -0.7388    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    0.9442    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -0.1695    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -1.5121    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    1.2729    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    1.3149    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -1.6146   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -0.2386   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -1.5126   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -0.0511   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7  9  1  0
  9 10  1  0
 10  4  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
M  END
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3D SDF for HMDB0001988 (4-Hydroxycyclohexylcarboxylic acid)


  Mrv0541 02231219182D          

 10 10  0  0  0  0            999 V2000
   15.4680   -7.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4680   -7.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7535   -6.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7535   -8.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0390   -7.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0390   -7.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1824   -6.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1824   -5.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8968   -7.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3246   -8.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001988

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CCC(CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)

> <INCHI_KEY>
HCFRWBBJISAZNK-UHFFFAOYSA-N

> <FORMULA>
C7H12O3

> <MOLECULAR_WEIGHT>
144.1684

> <EXACT_MASS>
144.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.941165029867548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.5034379763333333

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.156403910923604

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.507264942548631

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4181895475251145

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
35.5154

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxycyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001988 (4-Hydroxycyclohexylcarboxylic acid)

HMDB0001988
     RDKit          3D
4-Hydroxycyclohexylcarboxylic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.7181   -0.8031   -1.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    0.0490   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173    0.7105    0.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    0.3046   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -0.0123    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -0.4094    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640    0.2516    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    0.3688    0.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445   -0.5549   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -0.4934   -1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    1.4884   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    1.4055   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -0.7388    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    0.9442    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -0.1695    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -1.5121    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    1.2729    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    1.3149    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -1.6146   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -0.2386   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -1.5126   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -0.0511   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7  9  1  0
  9 10  1  0
 10  4  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
M  END
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PDB for HMDB0001988 (4-Hydroxycyclohexylcarboxylic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      28.874 -13.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.874 -14.732   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.540 -12.422   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.540 -15.502   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.206 -13.192   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.206 -14.732   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.207 -12.422   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      30.207 -10.882   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      31.541 -13.192   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      24.873 -15.502   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5   10                                                  
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0001988 (4-Hydroxycyclohexylcarboxylic acid)

COMPND    HMDB0001988
HETATM    1  O1  UNL     1       2.718  -0.803  -1.251  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.338   0.049  -0.419  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.317   0.711   0.305  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.889   0.305  -0.252  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.541  -0.012   1.183  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.902  -0.409   1.357  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.664   0.252   0.213  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.005   0.369   0.465  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.345  -0.555  -1.021  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.136  -0.493  -1.246  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.852   1.488  -0.108  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.751   1.406  -0.468  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.239  -0.739   1.598  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.673   0.944   1.753  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.316  -0.169   2.339  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.955  -1.512   1.224  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.240   1.273   0.121  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.335   1.315   0.431  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.630  -1.615  -0.785  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.930  -0.239  -1.901  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.567  -1.513  -1.285  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.300  -0.051  -2.251  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5   10   12
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7    8    9   17
CONECT    8   18
CONECT    9   10   19   20
CONECT   10   21   22
END
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SMILES for HMDB0001988 (4-Hydroxycyclohexylcarboxylic acid)

OC1CCC(CC1)C(O)=O
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INCHI for HMDB0001988 (4-Hydroxycyclohexylcarboxylic acid)

InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-HydroxycyclohexylcarboxylateGenerator
4-Hydroxycyclohexane-1-carboxylic acidHMDB
4-Hydroxycyclohexanecarboxylic acidHMDB, MeSH
4-HCHCMeSH, HMDB
4-Hydroxycyclohexane-1-carboxylateGenerator, HMDB
Chemical FormulaC7H12O3
Average Molecular Weight144.1684
Monoisotopic Molecular Weight144.07864425
IUPAC Name4-hydroxycyclohexane-1-carboxylic acid
Traditional Name4-hydroxycyclohexane-1-carboxylic acid
CAS Registry Number17419-81-7
SMILES
OC1CCC(CC1)C(O)=O
InChI Identifier
InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)
InChI KeyHCFRWBBJISAZNK-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
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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 Solubility156 g/LALOGPS
logP0.56ALOGPS
logP0.5ChemAxon
logS0.03ALOGPS
pKa (Strongest Acidic)4.51ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.52 m³·mol⁻¹ChemAxon
Polarizability14.94 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
DarkChem[M+H]+132.18831661259
DarkChem[M-H]-128.68331661259
DeepCCS[M+H]+129.30730932474
DeepCCS[M-H]-126.53130932474
DeepCCS[M-2H]-163.04330932474
DeepCCS[M+Na]+137.89130932474
AllCCS[M+H]+133.232859911
AllCCS[M+H-H2O]+128.732859911
AllCCS[M+NH4]+137.332859911
AllCCS[M+Na]+138.532859911
AllCCS[M-H]-130.632859911
AllCCS[M+Na-2H]-132.432859911
AllCCS[M+HCOO]-134.432859911

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, 2022.2.03 minutes32390414
Predicted by Siyang on May 30, 20229.188 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.63 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid240.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1138.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid286.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid91.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid175.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid112.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid277.6 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 Acid298.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)286.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid656.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid224.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid904.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid180.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid233.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate749.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA325.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water308.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxycyclohexylcarboxylic acidOC1CCC(CC1)C(O)=O2648.0Standard polar33892256
4-Hydroxycyclohexylcarboxylic acidOC1CCC(CC1)C(O)=O1303.8Standard non polar33892256
4-Hydroxycyclohexylcarboxylic acidOC1CCC(CC1)C(O)=O1371.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxycyclohexylcarboxylic acid,1TMS,isomer #1C[Si](C)(C)OC1CCC(C(=O)O)CC11466.5Semi standard non polar33892256
4-Hydroxycyclohexylcarboxylic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C1CCC(O)CC11420.3Semi standard non polar33892256
4-Hydroxycyclohexylcarboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1CCC(O[Si](C)(C)C)CC11504.2Semi standard non polar33892256
4-Hydroxycyclohexylcarboxylic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CCC(C(=O)O)CC11715.1Semi standard non polar33892256
4-Hydroxycyclohexylcarboxylic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1CCC(O)CC11663.4Semi standard non polar33892256
4-Hydroxycyclohexylcarboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CCC(O[Si](C)(C)C(C)(C)C)CC11956.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid GC-EI-TOF (Non-derivatized)splash10-00ea-0930000000-847fab622854d89692402017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid GC-EI-TOF (Non-derivatized)splash10-00ea-0930000000-847fab622854d89692402018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-004v-9100000000-4c1f052d143e49157a802017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00di-5930000000-0d79b67d3319b73f908f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-057i-3900000000-abc6ac16f21e5ce068442012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-001i-9000000000-88770293822bd2e9b1d92012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0059-9000000000-35f3ef9952979b17e3962012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid 40V, Negative-QTOFsplash10-0005-9000000000-1b2cea72343cecc8e91b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid 10V, Negative-QTOFsplash10-0006-0900000000-96b59c40cd0d646bd69f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid 20V, Negative-QTOFsplash10-0007-8900000000-057e4d949aac31b312602021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid 10V, Positive-QTOFsplash10-004j-2900000000-8fe3526038b3ae3e8c9d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid 20V, Positive-QTOFsplash10-057j-7900000000-8e6b4bce93588dedbed02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid 40V, Positive-QTOFsplash10-05o0-9000000000-1ed081d3979985a45ba02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid 10V, Negative-QTOFsplash10-0006-3900000000-59651bf351fcc5fcf4bb2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid 20V, Negative-QTOFsplash10-0035-9700000000-6e8062fddb5dc431fcd12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid 40V, Negative-QTOFsplash10-000t-9100000000-1800082b5d54d2e7dc912015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid 10V, Negative-QTOFsplash10-0006-2900000000-9c4062159f99a6e082372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid 20V, Negative-QTOFsplash10-001m-9200000000-d66d5f669e271d14dede2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid 40V, Negative-QTOFsplash10-0006-9000000000-b48b8d0bf36e587fd68e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid 10V, Positive-QTOFsplash10-000t-9500000000-795337373081b3c6fe8f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid 20V, Positive-QTOFsplash10-053s-9200000000-ff4f103a5daa54c211142021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxycyclohexylcarboxylic acid 40V, Positive-QTOFsplash10-0pbc-9000000000-ac84b42ef25ecdf001792021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified5.9 (0.1-112.4) umol/mmol creatinineChildren (1-13 years old)Both
Normal		 details
UrineDetected and Quantified4.4 (1.5-15.4) umol/mmol creatinineChildren (1-13 years old)Both
Normal		 details
UrineDetected and Quantified6.1 (1.1-28.1) umol/mmol creatinineAdolescent (13-18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022785
KNApSAcK IDNot Available
Chemspider ID133210
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound151138
PDB IDNot Available
ChEBI ID16817
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceInoue, Goro; Kato, Toshio; Oshima, Noboru. 4-Hydroxycyclohexanecarboxylic acid and its related compounds. Jpn. Tokkyo Koho (1968), 3 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Guneral F, Bachmann C: Age-related reference values for urinary organic acids in a healthy Turkish pediatric population. Clin Chem. 1994 Jun;40(6):862-6. [PubMed:8087979 ]
  2. Sewell AC, Bohles HJ: 4-Hydroxycyclohexanecarboxylic acid: a rare compound in urinary organic acid analysis. Clin Chem. 1991 Jul;37(7):1301-2. [PubMed:1855310 ]