DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:51:33 UTC
Update Date	2025-03-25 00:50:37 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02182054
Frequency	0.5
Structure
Chemical Formula	C₂₁H₁₈O₁₂
Molecular Mass	462.0798
SMILES	O=C(O)C1OC(Oc2c(-c3ccc(O)cc3)c(=O)oc3cc(O)c(O)cc23)C(O)C(O)C1O
InChI Key	SSIUVDKFMOZPRC-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-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 6,7-dihydroxycoumarins 7-hydroxycoumarins acetals benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acids coumarin glycosides glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives isoflav-3-enones lactones monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes pyran carboxylic acids pyranones and derivatives secondary alcohols vinylogous esters
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid coumarin o-glycoside glucuronic acid or derivatives 1-benzopyran o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide coumarin-4-o-glycoside carboxylic acid derivative pyran carboxylic acid isoflav-3-enone skeleton lactone 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound pyranone oxane organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives 7-hydroxycoumarin vinylogous ester heteroaromatic compound isoflavonoid o-glycoside 6,7-dihydroxycoumarin hydroxy acid coumarin oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol phenol hydrocarbon derivative benzenoid isoflavonoid-4-o-glycoside organooxygen compound

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