DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:43:08 UTC
Update Date	2025-03-25 00:47:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02162748
Frequency	0.5
Structure
Chemical Formula	C₂₁H₂₂O₁₁
Molecular Mass	450.1162
SMILES	O=C(CCc1ccc(O)cc1)c1c(O)cc(OC2C(O)OC(C(=O)O)C(O)C2O)cc1O
InChI Key	CZXQLSMAKFEGOK-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	linear 1,3-diarylpropanoids
Subclass	chalcones and dihydrochalcones
Direct Parent	2'-hydroxy-dihydrochalcones
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1,2-diols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids alkyl aryl ethers alkyl-phenylketones aryl alkyl ketones benzoyl derivatives beta hydroxy acids and derivatives butyrophenones carboxylic acids cinnamylphenols glucuronic acid derivatives hemiacetals hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides organic oxides oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids resorcinols secondary alcohols vinylogous acids
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether 2'-hydroxy-dihydrochalcone carboxylic acid aryl alkyl ketone glucuronic acid or derivatives aromatic heteromonocyclic compound benzoyl 1-hydroxy-2-unsubstituted benzenoid monosaccharide cinnamylphenol alkyl aryl ether carboxylic acid derivative pyran carboxylic acid resorcinol ketone beta-hydroxy acid saccharide organic oxide hemiacetal oxane organoheterocyclic compound 1,2-diol alcohol pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid phenylketone butyrophenone oxacycle vinylogous acid monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol phenol hydrocarbon derivative benzenoid phenoxy compound alkyl-phenylketone organooxygen compound aryl ketone

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