DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:44:54 UTC
Update Date	2025-03-25 00:48:13 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02166836
Frequency	0.5
Structure
Chemical Formula	C₁₈H₂₃NO₁₀
Molecular Mass	413.1322
SMILES	CC(C(=O)OC1C(O)OC(C(=O)O)C(O)C1O)c1ccc(CC(N)C(=O)O)cc1
InChI Key	ZDULHXURNRGHLE-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	1,2-diols alpha amino acids amphetamines and derivatives aromatic monoterpenoids benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acid esters carboxylic acids glucuronic acid derivatives hemiacetals hydrocarbon derivatives monoalkylamines monocyclic monoterpenoids monosaccharides organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes phenylpropanoic acids pyran carboxylic acids secondary alcohols tricarboxylic acids and derivatives
Substituents	monoterpenoid monocyclic benzene moiety carbonyl group monocyclic monoterpenoid carboxylic acid glucuronic acid or derivatives aromatic heteromonocyclic compound 3-phenylpropanoic-acid monosaccharide tricarboxylic acid or derivatives p-cymene pyran carboxylic acid beta-hydroxy acid saccharide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound hemiacetal oxane organoheterocyclic compound amphetamine or derivatives 1,2-diol alcohol pyran carboxylic acid or derivatives hydroxy acid oxacycle phenylalanine or derivatives organic oxygen compound pyran carboxylic acid ester secondary alcohol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound aromatic monoterpenoid

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