DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:04:04 UTC
Update Date	2025-03-25 00:55:07 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02210706
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₃NO₆
Molecular Mass	397.1525
SMILES	CC(=O)C1=CC(=CC=NC(Cc2ccc(O)cc2)C(=O)O)C(CCC(=O)O)=C1C
InChI Key	AAHXICPPKBCQHF-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	tyrosine and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids aldimines alpha amino acids amphetamines and derivatives benzene and substituted derivatives carboxylic acids dicarboxylic acids and derivatives hydrocarbon derivatives ketones organic oxides organopnictogen compounds phenylalanine and derivatives phenylpropanoic acids propargyl-type 1,3-dipolar organic compounds
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid 3-phenylpropanoic-acid imine 1-hydroxy-2-unsubstituted benzenoid propargyl-type 1,3-dipolar organic compound ketone aldimine organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives tyrosine or derivatives organic 1,3-dipolar compound aromatic homomonocyclic compound phenylalanine or derivatives organic oxygen compound dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound

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