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	DMID02178963
Frequency	0.5
Structure
Chemical Formula	C₁₅H₂₁N₃O₆
Molecular Mass	339.143
SMILES	COc1ccc(CC(NC(=O)C(N)CCC(N)=O)C(=O)O)cc1O
InChI Key	OVMAONKIBCLMGX-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	dipeptides
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids alkyl aryl ethers alpha amino acid amides alpha amino acids anisoles carbonyl compounds carboxylic acids glutamine and derivatives hydrocarbon derivatives methoxybenzenes methoxylated amphetamines methoxyphenols monoalkylamines monocarboxylic acids and derivatives n-acyl amines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds phenoxy compounds phenylalanine and derivatives phenylpropanoic acids primary carboxylic acid amides secondary carboxylic acid amides
Substituents	primary carboxylic acid amide fatty acyl phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid glutamine or derivatives 3-phenylpropanoic-acid fatty amide 1-hydroxy-2-unsubstituted benzenoid methoxyphenol alpha-amino acid or derivatives alkyl aryl ether organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives alpha-amino acid amide n-acyl-alpha-amino acid methoxylated amphetamine 1-hydroxy-4-unsubstituted benzenoid carboxamide group methoxybenzene n-acyl-amine aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound anisole phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound organooxygen compound

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