DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:17:06 UTC
Update Date	2025-03-25 00:59:57 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02240330
Frequency	0.5
Structure
Chemical Formula	C₁₇H₂₂N₂O₁₀
Molecular Mass	414.1274
SMILES	NC(Cc1ccc(NCC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)cc1)C(=O)O
InChI Key	IEOZRVGEFLZPKT-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 heteromonocyclic compounds
Alternative Parents	acetals alpha amino acids amino acids amphetamines and derivatives benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acid esters carboxylic acids glucuronic acid derivatives hydrocarbon derivatives monoalkylamines monosaccharides o-glucuronides organic oxides organopnictogen compounds oxacyclic compounds oxanes phenylalanine and derivatives phenylalkylamines phenylpropanoic acids pyran carboxylic acids secondary alcohols secondary alkylarylamines tricarboxylic acids and derivatives
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid glucuronic acid or derivatives aromatic heteromonocyclic compound 3-phenylpropanoic-acid amino acid o-glucuronide monosaccharide tricarboxylic acid or derivatives 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 secondary amine secondary aliphatic/aromatic amine oxacycle phenylalanine or derivatives organic oxygen compound pyran carboxylic acid ester alpha-amino acyl ester of carbohydrate secondary alcohol phenylalkylamine hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound amine organooxygen compound

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