DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:17:22 UTC
Update Date	2025-03-21 18:35:06 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00103915
Frequency	26.1
Structure
Chemical Formula	C₁₆H₂₁NO₉
Molecular Mass	371.1216
SMILES	NC(Cc1ccc(COC2OC(C(=O)O)C(O)C(O)C2O)cc1)C(=O)O
InChI Key	PAFDQWKMNWWLGN-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	phenylalanine and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	acetals alpha amino acids amphetamines and derivatives benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives glucuronic acid derivatives hydrocarbon derivatives monoalkylamines monosaccharides o-glucuronides organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes phenylpropanoic acids pyran carboxylic acids secondary alcohols
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid glucuronic acid or derivatives aromatic heteromonocyclic compound 3-phenylpropanoic-acid o-glucuronide monosaccharide pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal organonitrogen compound alpha-amino acid organopnictogen compound oxane organoheterocyclic compound amphetamine or derivatives alcohol pyran carboxylic acid or derivatives hydroxy acid oxacycle phenylalanine or derivatives organic oxygen compound pyran secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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