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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-01 02:15:44 UTC
Update Date2022-03-07 03:18:00 UTC
HMDB IDHMDB0094671
Secondary Accession Numbers
  • HMDB94671
Metabolite Identification
Common NameHeptyl cyclohexane carboxylic acid
DescriptionHeptyl cyclohexane carboxylic acid is classified as a member of the fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Heptyl cyclohexane carboxylic acid is considered to be a practically insoluble (in water) and an extremely weak basic compound. Heptyl cyclohexane carboxylic acid can be found in feces.
Structure
Data?1563871215
Synonyms
ValueSource
Cyclohexyl octanoic acidGenerator
Heptyl cyclohexane carboxylateGenerator
Chemical FormulaC14H26O2
Average Molecular Weight226.36
Monoisotopic Molecular Weight226.193280077
IUPAC Namecyclohexyl octanoate
Traditional Namecyclohexyl octanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCC(=O)OC1CCCCC1
InChI Identifier
InChI=1S/C14H26O2/c1-2-3-4-5-9-12-14(15)16-13-10-7-6-8-11-13/h13H,2-12H2,1H3
InChI KeyTXWXLLMVRVKQSO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
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
logP5.23ALOGPS
logP4.65ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity66.06 m³·mol⁻¹ChemAxon
Polarizability28.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+156.71531661259
DarkChem[M-H]-154.42331661259
DeepCCS[M+H]+164.23330932474
DeepCCS[M-H]-160.31130932474
DeepCCS[M-2H]-197.68330932474
DeepCCS[M+Na]+173.34630932474
AllCCS[M+H]+158.632859911
AllCCS[M+H-H2O]+155.232859911
AllCCS[M+NH4]+161.832859911
AllCCS[M+Na]+162.832859911
AllCCS[M-H]-161.832859911
AllCCS[M+Na-2H]-162.632859911
AllCCS[M+HCOO]-163.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Heptyl cyclohexane carboxylic acidCCCCCCCC(=O)OC1CCCCC11954.5Standard polar33892256
Heptyl cyclohexane carboxylic acidCCCCCCCC(=O)OC1CCCCC11625.1Standard non polar33892256
Heptyl cyclohexane carboxylic acidCCCCCCCC(=O)OC1CCCCC11649.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Heptyl cyclohexane carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9300000000-3b7ba049e3c8048516cc2017-09-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Heptyl cyclohexane carboxylic acid 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 - Heptyl cyclohexane carboxylic acid 10V, Negative-QTOFsplash10-004i-4190000000-ba69c8571c5258f732522017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 20V, Negative-QTOFsplash10-002b-9320000000-33131ce2df1836d2f3552017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 40V, Negative-QTOFsplash10-0002-9000000000-e1adfd8577837adbd1642017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 10V, Positive-QTOFsplash10-004i-3590000000-1898c710dd794d0397ca2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 20V, Positive-QTOFsplash10-0fai-9600000000-63594e585db8fbca4ff02017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 40V, Positive-QTOFsplash10-0536-9000000000-abaad24f725bfb214fcb2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 10V, Positive-QTOFsplash10-0059-9210000000-6c6edf421bd58954e50e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 20V, Positive-QTOFsplash10-053r-9000000000-f660ef682d09e66abb692021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 40V, Positive-QTOFsplash10-001i-9000000000-aab6e0e85775b9139bda2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 10V, Negative-QTOFsplash10-004i-0090000000-68f87a28ce63c0fa4cff2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 20V, Negative-QTOFsplash10-004j-8790000000-b226b34697fdac6174792021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 40V, Negative-QTOFsplash10-0002-9000000000-1ff2b3e218a39e5a581d2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
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 Compound229794
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 References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.