DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:44:31 UTC
Update Date	2025-03-21 18:00:09 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00025512
Frequency	151.3
Structure
Chemical Formula	C₁₈H₂₂N₂O₁₁
Molecular Mass	442.1224
SMILES	O=C(O)CCC(NC(=O)c1ccc(NC2OC(C(=O)O)C(O)C(O)C2O)cc1)C(=O)O
InChI Key	NXSNYMSUGBCBCQ-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	glutamic acid and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	alpha amino acids amino acids benzoyl derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acids glucuronic acid derivatives hippuric acids and derivatives hydrocarbon derivatives monosaccharides n-acyl-alpha amino acids n-glucuronides organic oxides organopnictogen compounds oxacyclic compounds oxanes phenylalkylamines pyran carboxylic acids secondary alcohols secondary alkylarylamines secondary carboxylic acid amides tricarboxylic acids and derivatives
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid glucuronic acid or derivatives aromatic heteromonocyclic compound amino acid benzoyl monosaccharide tricarboxylic acid or derivatives pyran carboxylic acid benzamide n-glucuronide beta-hydroxy acid saccharide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound oxane organoheterocyclic compound n-acyl-alpha amino acid or derivatives alcohol pyran carboxylic acid or derivatives n-acyl-alpha-amino acid hippuric acid or derivatives benzoic acid or derivatives glutamic acid or derivatives hydroxy acid secondary amine carboxamide group secondary aliphatic/aromatic amine oxacycle secondary carboxylic acid amide organic oxygen compound pyran secondary alcohol phenylalkylamine hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound amine

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