DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:07:07 UTC
Update Date	2025-03-25 00:56:21 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02217808
Frequency	0.5
Structure
Chemical Formula	C₁₉H₂₆N₂O₆
Molecular Mass	378.1791
SMILES	COc1cc(C=CC(=O)CC(NC(=O)C(N)CC(C)C)C(=O)O)ccc1O
InChI Key	PAIPIVDYFULFLV-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 acryloyl compounds alkyl aryl ethers alpha amino acid amides alpha amino acids amino fatty acids anisoles branched fatty acids carbocyclic fatty acids carboxylic acids enones gamma-keto acids and derivatives hydrocarbon derivatives hydroxy fatty acids hydroxycinnamic acids ketones leucine and derivatives medium-chain keto acids and derivatives methoxybenzenes methoxyphenols monoalkylamines monocarboxylic acids and derivatives n-acyl amines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds phenoxy compounds secondary carboxylic acid amides
Substituents	phenol ether monocyclic benzene moiety carboxylic acid methoxyphenol alpha-amino acid or derivatives alpha,beta-unsaturated ketone ketone organonitrogen compound alpha-amino acid hydroxy fatty acid n-acyl-alpha amino acid or derivatives alpha-amino acid amide n-acyl-alpha-amino acid methoxybenzene branched fatty acid aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide anisole keto acid phenol hydrocarbon derivative acryloyl-group primary aliphatic amine phenoxy compound medium-chain keto acid fatty acyl carbocyclic fatty acid carbonyl group ether fatty amide 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether hydroxycinnamic acid or derivatives cinnamic acid or derivatives organic oxide leucine or derivatives organopnictogen compound enone carboxamide group amino fatty acid n-acyl-amine hydroxycinnamic acid gamma-keto acid monocarboxylic acid or derivatives organic oxygen compound benzenoid organic nitrogen compound organooxygen compound

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