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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-18 06:35:32 UTC
Update Date2019-11-12 17:23:09 UTC
HMDB IDHMDB0134774
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,6-dihydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate
Description3,6-dihydroxy-1,1,4a,6-tetramethyl-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 cyp2c8, cyp2c9, and cyp3a4 enzymes via a hydroxylation-of-alicyclic-secondary-carbon-pattern4 reaction. This hydroxylation-of-alicyclic-secondary-carbon-pattern4 occurs in humans.
Structure
Data?1563876269
Synonyms
ValueSource
3,6-Dihydroxy-1,1,4a,6-tetramethyl-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 Name3,6-dihydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate
Traditional Name3,6-dihydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxochromen-7-yl)oxy]methyl}-hexahydro-2H-naphthalen-2-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC1C(O)CC2(C)C(COC3=CC4=C(C=CC(=O)O4)C=C3)C(C)(O)CCC2C1(C)C
InChI Identifier
InChI=1S/C26H34O7/c1-15(27)32-23-18(28)13-25(4)20(24(23,2)3)10-11-26(5,30)21(25)14-31-17-8-6-16-7-9-22(29)33-19(16)12-17/h6-9,12,18,20-21,23,28,30H,10-11,13-14H2,1-5H3
InChI KeyDLMDKFBTASGRKG-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
  • Cyclic alcohol
  • Tertiary alcohol
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Ether
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • 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
logP3.6ALOGPS
logP2.7ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)14.03ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area102.29 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity121.99 m³·mol⁻¹ChemAxon
Polarizability50.03 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-000i-4012890000-f0facea00049a3c2e0c0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-3039300000-c246ebc2f28ddf82db38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052g-0023900000-36dd1ac8aef554be42bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000w-0029800000-f9fe99bfa96848caa406Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-055s-2495000000-6816bb33e11d3bfd35d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2301900000-5ab5680456cfff529fc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0cdj-4524900000-9d694c56349c75cd08f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07vl-5910000000-216d7915decc812e9d38Spectrum
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 Compound131838473
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.