DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:16:11 UTC
Update Date	2025-03-21 18:34:28 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00100957
Frequency	27.1
Structure
Chemical Formula	C₂₂H₂₂O₁₀
Molecular Mass	446.1213
SMILES	CC1C(C(=O)O)OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)CC3=O)C(O)C1O
InChI Key	NZXMEWRZXXQNHL-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	1,2-diols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids acetals alkyl aryl ethers aryl alkyl ketones benzene and substituted derivatives carboxylic acids chromones flavanones flavonoid-7-o-glycosides glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides organic oxides oxacyclic compounds oxanes phenol ethers pyran carboxylic acids secondary alcohols vinylogous acids
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aryl alkyl ketone glucuronic acid or derivatives 1-benzopyran flavanone flavan 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid ketone saccharide organic oxide acetal chromone aromatic heteropolycyclic compound chromane oxane organoheterocyclic compound 1,2-diol flavonoid-7-o-glycoside alcohol benzopyran pyran carboxylic acid or derivatives 5-hydroxyflavonoid 1-hydroxy-4-unsubstituted benzenoid oxacycle vinylogous acid monocarboxylic acid or derivatives organic oxygen compound pyran flavonoid-7-o-glucuronide secondary alcohol 4'-hydroxyflavonoid phenol hydrocarbon derivative benzenoid organooxygen compound aryl ketone

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