DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:51:09 UTC
Update Date	2025-03-21 18:02:57 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00041284
Frequency	83.3
Structure
Chemical Formula	C₁₇H₂₀N₂O₈
Molecular Mass	380.122
SMILES	NC(Cc1c[nH]c2ccccc12)C(=O)OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	HWHQIQALIJPKJF-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	alpha-amino acyl ester of carbohydrates
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	acetals alpha amino acids azacyclic compounds benzenoids beta hydroxy acids and derivatives carbonyl compounds carboxylic acid esters carboxylic acids dicarboxylic acids and derivatives fatty acid esters glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives indoles monoalkylamines monosaccharides o-glucuronides organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes pyran carboxylic acids pyrroles secondary alcohols
Substituents	fatty acyl carbonyl group carboxylic acid glucuronic acid or derivatives indole o-glucuronide monosaccharide pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound oxane organoheterocyclic compound alcohol pyran carboxylic acid or derivatives azacycle heteroaromatic compound indole or derivatives hydroxy acid oxacycle fatty acid ester organic oxygen compound pyran carboxylic acid ester pyrrole alpha-amino acyl ester of carbohydrate secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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