DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:51:14 UTC
Update Date	2025-03-21 18:02:58 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00041464
Frequency	82.8
Structure
Chemical Formula	C₂₁H₂₀O₁₁
Molecular Mass	448.1006
SMILES	COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1OC1OC(C(=O)O)C(O)C1O
InChI Key	PMHQTOYZZNDCEP-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid o-glycosides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1,2-diols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-o-methylated flavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids acetals alkyl aryl ethers anisoles aryl alkyl ketones beta hydroxy acids and derivatives carboxylic acids chromones flavanones hydrocarbon derivatives methoxybenzenes monocarboxylic acids and derivatives monosaccharides organic oxides oxacyclic compounds phenoxy compounds secondary alcohols tetrahydrofurans vinylogous acids
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aryl alkyl ketone 1-benzopyran flavanone flavan 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether carboxylic acid derivative ketone beta-hydroxy acid saccharide organic oxide acetal chromone aromatic heteropolycyclic compound chromane flavonoid-3p-o-glycoside organoheterocyclic compound 1,2-diol alcohol benzopyran tetrahydrofuran 5-hydroxyflavonoid hydroxy acid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene flavonoid o-glycoside oxacycle vinylogous acid monocarboxylic acid or derivatives organic oxygen compound anisole 7-hydroxyflavonoid secondary alcohol 4p-methoxyflavonoid-skeleton hydrocarbon derivative benzenoid phenoxy compound organooxygen compound aryl ketone

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