DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:11:54 UTC
Update Date	2025-03-21 18:32:23 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00090541
Frequency	31.1
Structure
Chemical Formula	C₁₈H₁₈N₂O₈
Molecular Mass	390.1063
SMILES	COc1cc(CC(N=CC=C2C=C(C(=O)O)NC2C(=O)O)C(=O)O)ccc1O
InChI Key	VJXKVKQXLBQZPT-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 aldimines alkyl aryl ethers alpha amino acids amino acids anisoles azacyclic compounds carbonyl compounds carboxylic acids dialkylamines hydrocarbon derivatives methoxybenzenes methoxylated amphetamines methoxyphenols organic oxides organopnictogen compounds phenoxy compounds phenylalanine and derivatives phenylpropanoic acids propargyl-type 1,3-dipolar organic compounds pyrroline 2-carboxylic acids tricarboxylic acids and derivatives
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aromatic heteromonocyclic compound 3-phenylpropanoic-acid amino acid imine 1-hydroxy-2-unsubstituted benzenoid methoxyphenol tricarboxylic acid or derivatives alkyl aryl ether propargyl-type 1,3-dipolar organic compound aldimine organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives organoheterocyclic compound secondary aliphatic amine tyrosine or derivatives azacycle methoxylated amphetamine pyrroline carboxylic acid or derivatives organic 1,3-dipolar compound secondary amine methoxybenzene pyrroline 2-carboxylic acid phenylalanine or derivatives organic oxygen compound pyrroline pyrroline carboxylic acid anisole phenol hydrocarbon derivative benzenoid organic nitrogen compound phenoxy compound organooxygen compound amine

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