DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:56:56 UTC
Update Date	2025-03-21 18:05:07 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00054874
Frequency	58.5
Structure
Chemical Formula	C₂₁H₂₂O₁₀
Molecular Mass	434.1213
SMILES	O=C(O)C1OC(Oc2cc(O)c3c(c2)CC(c2ccc(O)cc2)CO3)C(O)C(O)C1O
InChI Key	PLUGGHOQDPLPKJ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	isoflavonoids
Subclass	isoflavonoid o-glycosides
Direct Parent	isoflavonoid o-glycosides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids acetals alkyl aryl ethers benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acids glucuronic acid derivatives hydrocarbon derivatives isoflavanols monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid glucuronic acid or derivatives 1-benzopyran isoflavonoid-6-o-glycoside isoflavanol o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound chromane oxane organoheterocyclic compound alcohol isoflavan benzopyran pyran carboxylic acid or derivatives isoflavonoid o-glycoside hydroxy acid 1-hydroxy-4-unsubstituted benzenoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol phenol hydrocarbon derivative benzenoid organooxygen compound

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