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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-18 06:35:50 UTC
Update Date2019-11-12 17:23:09 UTC
HMDB IDHMDB0134775
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-formyl-6-hydroxy-1,1,4a,6-tetramethyl-decahydronaphthalen-2-yl acetate
Description5-formyl-6-hydroxy-1,1,4a,6-tetramethyl-decahydronaphthalen-2-yl acetate belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 5-formyl-6-hydroxy-1,1,4a,6-tetramethyl-decahydronaphthalen-2-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). It is generated by cyp2c9 and cyp3a4 enzymes via an o-dealkylation reaction. 5-formyl-6-hydroxy-1,1,4a,6-tetramethyl-decahydronaphthalen-2-yl acetate is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 6-hydroxy-1,1,4a,6-tetramethyl-5-{methyl}-decahydronaphthalen-2-yl acetate. This o-dealkylation occurs in humans.
Structure
Data?1563876269
Synonyms
ValueSource
5-Formyl-6-hydroxy-1,1,4a,6-tetramethyl-decahydronaphthalen-2-yl acetic acidGenerator
Chemical FormulaC17H28O4
Average Molecular Weight296.407
Monoisotopic Molecular Weight296.198759382
IUPAC Name5-formyl-6-hydroxy-1,1,4a,6-tetramethyl-decahydronaphthalen-2-yl acetate
Traditional Name5-formyl-6-hydroxy-1,1,4a,6-tetramethyl-hexahydro-2H-naphthalen-2-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC1CCC2(C)C(CCC(C)(O)C2C=O)C1(C)C
InChI Identifier
InChI=1S/C17H28O4/c1-11(19)21-14-7-8-16(4)12(15(14,2)3)6-9-17(5,20)13(16)10-18/h10,12-14,20H,6-9H2,1-5H3
InChI KeyJEFCBLDNSLLAKW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Cyclic alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aldehyde
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.74ALOGPS
logP1.88ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)14.6ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity79.74 m³·mol⁻¹ChemAxon
Polarizability33.05 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0udl-4198000000-8ce86c5cf982005c209cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-4980000000-a381987bd6e3615773f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-0090000000-7d3a5bdc057e60b12a64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002r-0290000000-249db3e8b4996d079b7cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-4950000000-1401e3b2e1a9f7e9b225Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-5e08ee281be420c1446bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zg1-2090000000-5dfb73eafb0cd012f013Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kil-4090000000-ebf08fce02eb95de2e87Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 Compound131838474
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.