DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:51:33 UTC
Update Date	2025-03-25 00:50:36 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02182069
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₄O₁₃
Molecular Mass	496.1217
SMILES	O=C(O)C1OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)c(O)c2)C(O)C3)C(O)C(O)C1(O)CO
InChI Key	QSIOMTHRBAICFM-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid-7-o-glucuronides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids acetals alkyl aryl ethers benzene and substituted derivatives carbonyl compounds carboxylic acids catechins flavonoid-7-o-glycosides glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers pyran carboxylic acids secondary alcohols tertiary alcohols
Substituents	phenol ether monocyclic benzene moiety 3-hydroxyflavonoid carbonyl group ether carboxylic acid glucuronic acid or derivatives 1-benzopyran flavan o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide saccharide organic oxide acetal aromatic heteropolycyclic compound chromane catechin oxane flavan-3-ol organoheterocyclic compound flavonoid-7-o-glycoside alcohol benzopyran pyran carboxylic acid or derivatives 5-hydroxyflavonoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid oxacycle tertiary alcohol monocarboxylic acid or derivatives organic oxygen compound pyran flavonoid-7-o-glucuronide secondary alcohol 4'-hydroxyflavonoid phenol hydrocarbon derivative benzenoid organooxygen compound

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