DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:59:23 UTC
Update Date	2025-03-21 18:06:03 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00060736
Frequency	51.5
Structure
Chemical Formula	C₂₁H₂₂O₁₃
Molecular Mass	482.106
SMILES	O=C(O)C1OC(Oc2cc(O)cc3c2CC(O)C(c2cc(O)c(O)c(O)c2)O3)C(O)C(O)C1O
InChI Key	KYPRSALFRMMRMR-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid 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 7-hydroxyflavonoids acetals alkyl aryl ethers benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acids epigallocatechins glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers pyran carboxylic acids pyrogallols and derivatives secondary alcohols
Substituents	phenol ether monocyclic benzene moiety 3-hydroxyflavonoid carboxylic acid 1-benzopyran o-glucuronide monosaccharide pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide acetal catechin oxane flavan-3-ol organoheterocyclic compound alcohol benzopyran pyrogallol derivative benzenetriol 7-hydroxyflavonoid phenol hydrocarbon derivative epigallocatechin carbonyl group ether glucuronic acid or derivatives flavan 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether carboxylic acid derivative flavonoid-5-o-glucuronide organic oxide aromatic heteropolycyclic compound chromane pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol 4'-hydroxyflavonoid benzenoid organooxygen compound

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