DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:52:34 UTC
Update Date	2025-03-25 00:51:01 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02184316
Frequency	0.5
Structure
Chemical Formula	C₁₉H₂₃NO₁₂
Molecular Mass	457.122
SMILES	NC(Cc1ccc(C(CC(=O)O)C(=O)OC2OC(C(=O)O)C(O)C(O)C2O)cc1)C(=O)O
InChI Key	SBHQNXFVKRPPII-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 aromatic monoterpenoids benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acid esters carboxylic acids fatty acid esters glucuronic acid derivatives hydrocarbon derivatives monoalkylamines monocyclic monoterpenoids monosaccharides o-glucuronides organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes phenylpropanoic acids pyran carboxylic acids secondary alcohols tetracarboxylic acids and derivatives
Substituents	fatty acyl monoterpenoid monocyclic benzene moiety carbonyl group monocyclic monoterpenoid carboxylic acid glucuronic acid or derivatives aromatic heteromonocyclic compound 3-phenylpropanoic-acid o-glucuronide monosaccharide p-cymene 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 tetracarboxylic acid or derivatives hydroxy acid oxacycle fatty acid ester 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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