DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:58:35 UTC
Update Date	2025-03-25 00:53:07 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02197975
Frequency	0.5
Structure
Chemical Formula	C₂₁H₁₈O₁₁
Molecular Mass	446.0849
SMILES	O=C(O)C1OC(Oc2ccc3occ(-c4ccc(O)cc4O)c(=O)c3c2)C(O)C(O)C1O
InChI Key	QKZHAALEPSBUST-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-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids acetals benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acids chromones glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives isoflavones monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers pyran carboxylic acids pyranones and derivatives resorcinols 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 resorcinol 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal chromone aromatic heteropolycyclic compound pyranone oxane organoheterocyclic compound isoflavone alcohol benzopyran pyran carboxylic acid or derivatives heteroaromatic compound 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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