Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusPredicted
Creation Date2017-09-17 00:34:43 UTC
Update Date2021-09-14 14:58:56 UTC
HMDB IDHMDB0130523
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid
Description3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid.
Structure
Data?1563875658
Synonyms
ValueSource
3,4,5-Trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylateGenerator
Chemical FormulaC21H24O11
Average Molecular Weight452.412
Monoisotopic Molecular Weight452.131861593
IUPAC Name3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid
Traditional Name3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxochromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid
CAS Registry Number133644-78-7
SMILES
COC1=C(C=C2C=CC(=O)OC2=C1)C1OC1C(C)(C)OC1OC(C(O)C(O)C1O)C(O)=O
InChI Identifier
InChI=1S/C21H24O11/c1-21(2,32-20-15(25)13(23)14(24)17(31-20)19(26)27)18-16(30-18)9-6-8-4-5-12(22)29-10(8)7-11(9)28-3/h4-7,13-18,20,23-25H,1-3H3,(H,26,27)
InChI KeyUNDLLXUOCRCTFC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glucuronides
Alternative Parents
Substituents
  • 1-o-glucuronide
  • O-glucuronide
  • Glycosyl compound
  • O-glycosyl compound
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Beta-hydroxy acid
  • Pyranone
  • Oxane
  • Benzenoid
  • Monosaccharide
  • Hydroxy acid
  • Pyran
  • Heteroaromatic compound
  • Lactone
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Ether
  • Oxirane
  • Dialkyl ether
  • Polyol
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
Predicted Chromatographic Properties
Spectra
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 IDFDB089336
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound134159984
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. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.