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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-19 00:17:17 UTC
Update Date2019-11-12 17:23:31 UTC
HMDB IDHMDB0136752
Secondary Accession NumbersNone
Metabolite Identification
Common Name8-hydroxy-4-methyl-2-oxo-2H-chromen-7-yl acetate
Description8-hydroxy-4-methyl-2-oxo-2h-chromen-7-yl acetate is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-methyl-2-oxo-2h-chromen-7-yl acetate. It is generated by cyp1a2, cyp2b6, cyp2c8, cyp2c9, and cyp2c19 enzymes via an aromatic-hydroxylation-of-fused-benzene-ring-pattern2 reaction. This aromatic-hydroxylation-of-fused-benzene-ring-pattern2 occurs in humans.
Structure
Data?1563876573
Synonyms
ValueSource
8-Hydroxy-4-methyl-2-oxo-2H-chromen-7-yl acetic acidGenerator
Chemical FormulaC12H10O5
Average Molecular Weight234.207
Monoisotopic Molecular Weight234.052823422
IUPAC Name8-hydroxy-4-methyl-2-oxo-2H-chromen-7-yl acetate
Traditional Name8-hydroxy-4-methyl-2-oxochromen-7-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC1=C(O)C2=C(C=C1)C(C)=CC(=O)O2
InChI Identifier
InChI=1S/C12H10O5/c1-6-5-10(14)17-12-8(6)3-4-9(11(12)15)16-7(2)13/h3-5,15H,1-2H3
InChI KeyKEXKBZJUPRCVCM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassHydroxycoumarins
Direct ParentHydroxycoumarins
Alternative Parents
Substituents
  • Hydroxycoumarin
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Carbonyl group
  • 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
logP2.11ALOGPS
logP2.04ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)8.96ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.94 m³·mol⁻¹ChemAxon
Polarizability22.48 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, Positivesplash10-01oy-4190000000-045bb2eed492cdf307e1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-2910000000-054808be6d96a04f9d39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0790000000-25421046de98ca787e42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-0940000000-faeab8dcfda7008474fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-005a-1900000000-7a207f8a70c3bdf043e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001l-0590000000-d5454bf9c097cf2ecb47Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-1950000000-5b5875bdfb6425c8ec39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ow-1900000000-b74a54874352817f1b8eSpectrum
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 Compound131839400
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.

Enzymes

General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
8-hydroxy-4-methyl-2-oxo-2H-chromen-7-yl acetate → 6-{[7-(acetyloxy)-4-methyl-2-oxo-2H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails