DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:42:46 UTC
Update Date	2025-03-25 00:47:27 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02161899
Frequency	0.5
Structure
Chemical Formula	C₂₇H₂₂O₁₂
Molecular Mass	538.1111
SMILES	O=C(O)C1OC(Oc2ccc3oc(-c4ccc(O)cc4)c(-c4ccc(O)c(O)c4)c(=O)c3c2)C(O)C(O)C1O
InChI Key	AJBVDMSAPMDIQE-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 acetals benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acids chromones flavonoids glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives isoflavones isoflavonoid o-glycosides monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers pyran carboxylic acids pyranones and derivatives secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carbonyl group carboxylic acid glucuronic acid or derivatives 1-benzopyran isoflavonoid-6-o-glycoside o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal chromone aromatic heteropolycyclic compound isoflavonoid pyranone oxane organoheterocyclic compound isoflavone alcohol benzopyran pyran carboxylic acid or derivatives heteroaromatic compound isoflavonoid o-glycoside isoflavonoid skeleton hydroxy acid flavonoid-6-o-glucuronide 1-hydroxy-4-unsubstituted benzenoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol 4'-hydroxyflavonoid phenol hydrocarbon derivative benzenoid organooxygen compound

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