DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:20:07 UTC
Update Date	2025-03-25 01:01:09 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02247400
Frequency	0.5
Structure
Chemical Formula	C₂₃H₂₆N₂O₈
Molecular Mass	458.1689
SMILES	O=C(O)CCCC=CC(Cc1ccc(O)c(O)c1)N=CC=C1C=C(C(=O)O)NC(C(=O)O)C1
InChI Key	KXJWISMMYSNKNB-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 1-hydroxy-4-unsubstituted benzenoids aldimines alpha amino acids amino acids azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids dialkylamines hydrocarbon derivatives organic oxides organopnictogen compounds propargyl-type 1,3-dipolar organic compounds tetrahydropyridines tricarboxylic acids and derivatives
Substituents	carbonyl group carboxylic acid aromatic heteromonocyclic compound amino acid or derivatives amino acid imine 1-hydroxy-2-unsubstituted benzenoid tricarboxylic acid or derivatives alpha-amino acid or derivatives carboxylic acid derivative propargyl-type 1,3-dipolar organic compound aldimine organic oxide organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound amphetamine or derivatives secondary aliphatic amine azacycle tetrahydropyridine organic 1,3-dipolar compound 1-hydroxy-4-unsubstituted benzenoid secondary amine organic oxygen compound phenol hydrocarbon derivative organic nitrogen compound organooxygen compound amine

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