DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:57:29 UTC
Update Date	2025-03-21 18:05:18 UTC
HMDB ID	HMDB0126594
Metabolite Identification
DeepMet ID	DMID00056177
Name	3,4,5-trihydroxy-6-{[3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoyl]oxy}oxane-2-carboxylic acid
Frequency	56.8
Structure
Chemical Formula	C₁₆H₁₈O₁₁
Molecular Mass	386.0849
SMILES	COc1cc(CC(=O)C(=O)OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O
InChI Key	BJMFRVXIUYANJO-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 acetals alkyl aryl ethers alpha-keto acids and derivatives anisoles beta hydroxy acids and derivatives carboxylic acid esters carboxylic acids dicarboxylic acids and derivatives fatty acid esters glucuronic acid derivatives hydrocarbon derivatives ketones methoxybenzenes methoxyphenols monosaccharides organic oxides oxacyclic compounds oxanes phenoxy compounds phenylpyruvic acid derivatives pyran carboxylic acids secondary alcohols
Substituents	fatty acyl phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aromatic heteromonocyclic compound o-glucuronide 1-hydroxy-2-unsubstituted benzenoid methoxyphenol monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid ketone 1-o-glucuronide beta-hydroxy acid organic oxide acetal alpha-keto acid oxane organoheterocyclic compound alcohol pyran carboxylic acid or derivatives phenylpyruvate hydroxy acid methoxybenzene oxacycle fatty acid ester pyran anisole keto acid carboxylic acid ester secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid phenoxy compound

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