DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:22:52 UTC
Update Date	2025-03-25 01:02:05 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02253610
Frequency	0.5
Structure
Chemical Formula	C₂₆H₂₈O₁₆
Molecular Mass	596.1377
SMILES	O=C(CCC(=O)Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2)OCOC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	RIJOUQIDLCXKJK-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavans
Direct Parent	catechins
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids acetals alkyl aryl ethers benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acid esters carboxylic acids fatty acid esters glucuronic acid derivatives hydrocarbon derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes pyran carboxylic acids secondary alcohols tricarboxylic acids and derivatives
Substituents	fatty acyl monocyclic benzene moiety 3-hydroxyflavonoid carbonyl group ether carboxylic acid glucuronic acid or derivatives 1-benzopyran o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide tricarboxylic acid or derivatives alkyl aryl ether carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound chromane catechin oxane organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives 5-hydroxyflavonoid hydroxy acid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid oxacycle fatty acid ester organic oxygen compound pyran carboxylic acid ester secondary alcohol 4'-hydroxyflavonoid phenol hydrocarbon derivative benzenoid organooxygen compound

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