DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:56:24 UTC
Update Date	2025-03-21 18:04:56 UTC
HMDB ID	HMDB0124964
Metabolite Identification
DeepMet ID	DMID00053686
Name	6-{[3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Frequency	60.2
Structure
Chemical Formula	C₂₄H₂₄O₁₄
Molecular Mass	536.1166
SMILES	O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	SEEPUXWKUKSFNS-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbohydrates and carbohydrate conjugates
Direct Parent	o-glucuronides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids acetals benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acids enoate esters fatty acid esters glucuronic acid derivatives hydrocarbon derivatives hydroxycinnamic acids monosaccharides organic oxides oxacyclic compounds oxanes pyran carboxylic acids secondary alcohols tricarboxylic acids and derivatives
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide tricarboxylic acid or derivatives carboxylic acid derivative pyran carboxylic acid hydroxycinnamic acid or derivatives 1-o-glucuronide alpha,beta-unsaturated carboxylic ester cinnamic acid or derivatives beta-hydroxy acid organic oxide acetal oxane organoheterocyclic compound enoate ester alcohol pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid hydroxycinnamic acid oxacycle fatty acid ester pyran carboxylic acid ester secondary alcohol phenol hydrocarbon derivative benzenoid

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