DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:50:12 UTC
Update Date	2025-03-25 00:50:08 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02178959
Frequency	0.5
Structure
Chemical Formula	C₁₉H₂₀N₂O₈
Molecular Mass	404.122
SMILES	COc1ccc(CC(N=CC=C2C=C(C(=O)O)NC(C(=O)O)C2)C(=O)O)c(O)c1
InChI Key	JNLFMLVLHFUBEH-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	phenylalanine and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-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 phenylpropanoic acids propargyl-type 1,3-dipolar organic compounds tetrahydropyridines tricarboxylic acids and derivatives
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aromatic heteromonocyclic compound 3-phenylpropanoic-acid amino acid imine methoxyphenol 1-hydroxy-2-unsubstituted benzenoid 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 azacycle methoxylated amphetamine tetrahydropyridine organic 1,3-dipolar compound 1-hydroxy-4-unsubstituted benzenoid secondary amine methoxybenzene phenylalanine or derivatives organic oxygen compound anisole phenol hydrocarbon derivative benzenoid organic nitrogen compound phenoxy compound organooxygen compound amine

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