DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:38:51 UTC
Update Date	2025-03-21 17:58:12 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00012829
Frequency	352.6
Structure
Chemical Formula	C₂₁H₂₀O₁₁
Molecular Mass	448.1006
SMILES	O=C1CC(c2ccc(O)cc2)Oc2c(O)cc(OC3OC(C(=O)O)C(O)C(O)C3O)cc21
InChI Key	JJSXMYBJVKTVQC-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-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 8-hydroxyflavonoids acetals alkyl aryl ethers aryl alkyl ketones benzene and substituted derivatives beta hydroxy acids and derivatives carboxylic acids chromones flavanones glucuronic acid derivatives hydrocarbon derivatives 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 carboxylic acid aryl alkyl ketone 1-benzopyran flavanone o-glucuronide monosaccharide pyran carboxylic acid ketone 1-o-glucuronide beta-hydroxy acid saccharide acetal chromone oxane organoheterocyclic compound alcohol benzopyran phenol hydrocarbon derivative aryl ketone 8-hydroxyflavonoid carbonyl group ether glucuronic acid or derivatives flavan 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether carboxylic acid derivative organic oxide aromatic heteropolycyclic compound chromane pyran carboxylic acid or derivatives hydroxy acid flavonoid-6-o-glucuronide 1-hydroxy-4-unsubstituted benzenoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol 4'-hydroxyflavonoid benzenoid organooxygen compound

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