DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:08:34 UTC
Update Date	2025-03-25 00:56:51 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02221182
Frequency	0.5
Structure
Chemical Formula	C₂₁H₂₀O₁₂
Molecular Mass	464.0955
SMILES	O=C(O)C1OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)c(O)c2)C(O)C3)C(O)C(O)C1=O
InChI Key	NRWHCVBCPODORZ-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	1,3-dicarbonyl compounds 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 carboxylic acids catechins cyclic ketones flavonoid-7-o-glycosides hydrocarbon derivatives monocarboxylic acids and derivatives organic oxides oxacyclic compounds oxanes phenol ethers pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety 3-hydroxyflavonoid carbonyl group ether carboxylic acid 1-benzopyran flavan 1-hydroxy-2-unsubstituted benzenoid cyclic ketone alkyl aryl ether carboxylic acid derivative pyran carboxylic acid ketone 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 monocarboxylic acid or derivatives organic oxygen compound pyran flavonoid-7-o-glucuronide secondary alcohol 4'-hydroxyflavonoid phenol hydrocarbon derivative benzenoid 1,3-dicarbonyl compound organooxygen compound

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