DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:29:04 UTC
Update Date	2025-03-21 18:41:00 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00131972
Frequency	19.2
Structure
Chemical Formula	C₁₆H₁₉NO₁₁
Molecular Mass	401.0958
SMILES	NC(CC(=O)c1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(O)c1)C(=O)O
InChI Key	VHCOORYAKQYKSO-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 alkyl-phenylketones alpha amino acids aryl alkyl ketones benzoyl derivatives beta hydroxy acids and derivatives butyrophenones carboxylic acids dicarboxylic acids and derivatives gamma-keto acids and derivatives glucuronic acid derivatives hydrocarbon derivatives monoalkylamines monosaccharides organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carbonyl group carboxylic acid aryl alkyl ketone aromatic heteromonocyclic compound benzoyl o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide alpha-amino acid or derivatives carboxylic acid derivative pyran carboxylic acid ketone 1-o-glucuronide beta-hydroxy acid organic oxide acetal organonitrogen compound alpha-amino acid organopnictogen compound oxane organoheterocyclic compound alcohol pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid phenylketone gamma-keto acid butyrophenone oxacycle pyran keto acid secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound alkyl-phenylketone aryl ketone

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