DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:14:25 UTC
Update Date	2025-03-21 18:33:36 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00096647
Frequency	28.6
Structure
Chemical Formula	C₁₆H₁₈O₁₂
Molecular Mass	402.0798
SMILES	O=C(CCC(=O)c1c(O)cc(O)cc1O)OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	UCFIQCSYIJMELP-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 acylphloroglucinols and derivatives alkyl-phenylketones aryl alkyl ketones benzoyl derivatives beta hydroxy acids and derivatives butyrophenones carboxylic acid esters carboxylic acids dicarboxylic acids and derivatives fatty acid esters gamma-keto acids and derivatives glucuronic acid derivatives hydrocarbon derivatives monosaccharides organic oxides oxacyclic compounds oxanes pyran carboxylic acids secondary alcohols vinylogous acids
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid aryl alkyl ketone aromatic heteromonocyclic compound benzoyl o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide carboxylic acid derivative pyran carboxylic acid ketone 1-o-glucuronide phloroglucinol derivative beta-hydroxy acid organic oxide acetal oxane organoheterocyclic compound acylphloroglucinol derivative alcohol pyran carboxylic acid or derivatives benzenetriol hydroxy acid 1-hydroxy-4-unsubstituted benzenoid phenylketone gamma-keto acid butyrophenone oxacycle fatty acid ester vinylogous acid pyran keto acid carboxylic acid ester secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid alkyl-phenylketone aryl ketone

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