DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:21:14 UTC
Update Date	2025-03-21 18:36:58 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00113337
Frequency	28.6
Structure
Chemical Formula	C₁₆H₂₀N₄O₅
Molecular Mass	348.1434
SMILES	COc1cc(CC(NC(=O)C(N)Cc2c[nH]cn2)C(=O)O)ccc1O
InChI Key	VYPXCWYPUYIMOP-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 heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alkyl aryl ethers alpha amino acid amides alpha amino acids anisoles azacyclic compounds carbonyl compounds carboxylic acids fatty amides heteroaromatic compounds hydrocarbon derivatives imidazoles methoxybenzenes methoxylated amphetamines methoxyphenols monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds phenoxy compounds phenylalanine and derivatives phenylpropanoic acids secondary carboxylic acid amides tyrosine and derivatives
Substituents	fatty acyl phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aromatic heteromonocyclic compound 3-phenylpropanoic-acid fatty amide 1-hydroxy-2-unsubstituted benzenoid methoxyphenol alpha-amino acid or derivatives alkyl aryl ether organic oxide imidazole organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives organoheterocyclic compound azole n-acyl-alpha amino acid or derivatives tyrosine or derivatives alpha-amino acid amide azacycle n-acyl-alpha-amino acid methoxylated amphetamine heteroaromatic compound carboxamide group methoxybenzene 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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