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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-18 06:31:05 UTC
Update Date2019-11-12 17:23:08 UTC
HMDB IDHMDB0134763
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-hydroxy-6-(hydroxymethyl)-1,1,4a-trimethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate
Description6-hydroxy-6-(hydroxymethyl)-1,1,4a-trimethyl-5-{[(2-oxo-2h-chromen-7-yl)oxy]methyl}-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-{[(2-oxo-2h-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate. It is generated by cyp2b6, cyp2c8, cyp2c9, and cyp3a4 enzymes via a hydroxylation-of-methyl-carbon-adjacent-to-aliphatic-ring reaction. This hydroxylation-of-methyl-carbon-adjacent-to-aliphatic-ring occurs in humans.
Structure
Data?1563876267
Synonyms
ValueSource
6-Hydroxy-6-(hydroxymethyl)-1,1,4a-trimethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetic acidGenerator
Chemical FormulaC26H34O7
Average Molecular Weight458.551
Monoisotopic Molecular Weight458.230453435
IUPAC Name6-hydroxy-6-(hydroxymethyl)-1,1,4a-trimethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate
Traditional Name6-hydroxy-6-(hydroxymethyl)-1,1,4a-trimethyl-5-{[(2-oxochromen-7-yl)oxy]methyl}-hexahydro-2H-naphthalen-2-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC1CCC2(C)C(COC3=CC4=C(C=CC(=O)O4)C=C3)C(O)(CO)CCC2C1(C)C
InChI Identifier
InChI=1S/C26H34O7/c1-16(28)32-22-10-11-25(4)20(24(22,2)3)9-12-26(30,15-27)21(25)14-31-18-7-5-17-6-8-23(29)33-19(17)13-18/h5-8,13,20-22,27,30H,9-12,14-15H2,1-4H3
InChI KeyAAMIVUKWTUICAA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Tertiary alcohol
  • Cyclic alcohol
  • 1,2-diol
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP3.21ALOGPS
logP2.73ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area102.29 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity122.17 m³·mol⁻¹ChemAxon
Polarizability49.9 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-000i-3200590000-ea564af3511b35000c95Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002g-2419600000-7a31ebf02087868a9d82Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4j-0032900000-486ef847405afde219b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0019600000-feb2b9785df844905fa5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6s-0595000000-37923d468ad25fe8128cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-0201900000-5cc4912aaa0b75d4cc07Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bti-2414900000-cdc3723e52b704276464Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03xu-2911000000-db564387c436dcac3439Spectrum
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 Compound131838462
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.