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Showing Compound 4-Hydroxycyclohexylcarboxylic acid (FDB022785)

Record Information
Version1.0
Creation date2011-09-21 00:19:35 UTC
Update date2015-10-09 22:33:23 UTC
Primary IDFDB022785
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number17419-81-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
4-HydroxycyclohexylcarboxylateGenerator
4-Hydroxycyclohexane-1-carboxylic acidHMDB
4-Hydroxycyclohexanecarboxylic acidHMDB, MeSH
4-HCHCMeSH, HMDB
4-Hydroxycyclohexane-1-carboxylateGenerator, HMDB
Predicted 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
Chemical FormulaC7H12O3
IUPAC name4-hydroxycyclohexane-1-carboxylic acid
InChI IdentifierInChI=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
Isomeric SMILESOC1CCC(CC1)C(O)=O
Average Molecular Weight144.1684
Monoisotopic Molecular Weight144.07864425
Classification
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
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS4-Hydroxycyclohexylcarboxylic acid, non-derivatized, GC-MS Spectrumsplash10-00ea-0930000000-847fab622854d8969240Spectrum
GC-MS4-Hydroxycyclohexylcarboxylic acid, non-derivatized, GC-MS Spectrumsplash10-00ea-0930000000-847fab622854d8969240Spectrum
Predicted GC-MS4-Hydroxycyclohexylcarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004v-9100000000-4c1f052d143e49157a80Spectrum
Predicted GC-MS4-Hydroxycyclohexylcarboxylic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-5930000000-0d79b67d3319b73f908fSpectrum
Predicted GC-MS4-Hydroxycyclohexylcarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-057i-3900000000-abc6ac16f21e5ce068442012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-001i-9000000000-88770293822bd2e9b1d92012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0059-9000000000-35f3ef9952979b17e3962012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0005-9000000000-1b2cea72343cecc8e91b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-96b59c40cd0d646bd69f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0007-8900000000-057e4d949aac31b312602021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-2900000000-8fe3526038b3ae3e8c9d2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-057j-7900000000-8e6b4bce93588dedbed02015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o0-9000000000-1ed081d3979985a45ba02015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-3900000000-59651bf351fcc5fcf4bb2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0035-9700000000-6e8062fddb5dc431fcd12015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-9100000000-1800082b5d54d2e7dc912015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-9c4062159f99a6e082372021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001m-9200000000-d66d5f669e271d14dede2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-b48b8d0bf36e587fd68e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-9500000000-795337373081b3c6fe8f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053s-9200000000-ff4f103a5daa54c211142021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbc-9000000000-ac84b42ef25ecdf001792021-09-23View Spectrum
NMRNot Available
ChemSpider ID133210
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID151138
Pubchem Substance IDNot Available
ChEBI ID16817
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01988
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference