DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:02:34 UTC
Update Date	2025-03-25 00:54:33 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02207090
Frequency	0.5
Structure
Chemical Formula	C₂₁H₂₆N₂O₉
Molecular Mass	450.1638
SMILES	O=C(O)C1=CC(=CC=NC(Cc2ccc(O)cc2)C(O)C(O)C(O)CO)CC(C(=O)O)N1
InChI Key	KFOQATSTPDEXCH-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	phenethylamines
Direct Parent	amphetamines and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids aldimines alpha amino acids amino acids azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids dialkylamines dicarboxylic acids and derivatives hydrocarbon derivatives monosaccharides organic oxides organopnictogen compounds primary alcohols propargyl-type 1,3-dipolar organic compounds secondary alcohols tetrahydropyridines
Substituents	carbonyl group carboxylic acid aromatic heteromonocyclic compound amino acid or derivatives amino acid imine 1-hydroxy-2-unsubstituted benzenoid monosaccharide alpha-amino acid or derivatives carboxylic acid derivative propargyl-type 1,3-dipolar organic compound aldimine saccharide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound primary alcohol organoheterocyclic compound amphetamine or derivatives alcohol secondary aliphatic amine azacycle tetrahydropyridine organic 1,3-dipolar compound secondary amine organic oxygen compound secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative organic nitrogen compound organooxygen compound amine

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