DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:43:42 UTC
Update Date	2025-03-25 00:47:46 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02164024
Frequency	0.5
Structure
Chemical Formula	C₁₇H₁₇NO₇
Molecular Mass	347.1005
SMILES	CC1=C(C(=O)O)CC(=CC=NC(Cc2ccc(O)c(O)c2)C(=O)O)O1
InChI Key	CKDCNBIQNBXDPL-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 heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids aldimines alpha amino acids amphetamines and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives dihydrofurans hydrocarbon derivatives organic oxides organopnictogen compounds oxacyclic compounds phenylalanine and derivatives phenylpropanoic acids propargyl-type 1,3-dipolar organic compounds vinylogous esters
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound 3-phenylpropanoic-acid imine 1-hydroxy-2-unsubstituted benzenoid propargyl-type 1,3-dipolar organic compound aldimine organic oxide organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound amphetamine or derivatives dihydrofuran tyrosine or derivatives vinylogous ester organic 1,3-dipolar compound 1-hydroxy-4-unsubstituted benzenoid oxacycle phenylalanine or derivatives organic oxygen compound dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound

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