DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:00:27 UTC
Update Date	2025-03-25 00:53:50 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02202292
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₄O₁₀
Molecular Mass	448.1369
SMILES	Cc1c(C(=O)CCc2ccc(O)cc2)ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c1O
InChI Key	NUMIBPSMZYNGAP-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid o-glycosides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids acetals alkyl-phenylketones aryl alkyl ketones benzoyl derivatives beta hydroxy acids and derivatives butyrophenones carboxylic acids cinnamylphenols glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides ortho cresols oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids retro-dihydrochalcones secondary alcohols toluenes
Substituents	phenol ether monocyclic benzene moiety carbonyl group carboxylic acid aryl alkyl ketone glucuronic acid or derivatives aromatic heteromonocyclic compound benzoyl o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide cinnamylphenol retro-dihydrochalcone carboxylic acid derivative pyran carboxylic acid ketone 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal o-cresol oxane organoheterocyclic compound alcohol linear 1,3-diarylpropanoid pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid flavonoid o-glycoside phenylketone butyrophenone oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol phenol hydrocarbon derivative benzenoid phenoxy compound toluene alkyl-phenylketone organooxygen compound aryl ketone

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