DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:56:58 UTC
Update Date	2025-03-21 18:05:08 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00054974
Frequency	58.4
Structure
Chemical Formula	C₁₅H₁₇NO₅
Molecular Mass	291.1107
SMILES	COc1cc(C=CC(=O)N2CCCC2C(=O)O)ccc1O
InChI Key	SETZGALTVSOSTO-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	n-acyl-alpha amino acids
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alkyl aryl ethers alpha amino acids anisoles azacyclic compounds carbonyl compounds carboxylic acids hydrocarbon derivatives hydroxycinnamic acids methoxybenzenes methoxyphenols monocarboxylic acids and derivatives n-acylpyrrolidines organic oxides organonitrogen compounds organopnictogen compounds phenoxy compounds proline and derivatives pyrrolidine carboxylic acids tertiary carboxylic acid amides
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aromatic heteromonocyclic compound n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid methoxyphenol alkyl aryl ether hydroxycinnamic acid or derivatives cinnamic acid or derivatives organic oxide pyrrolidine carboxylic acid tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine organoheterocyclic compound proline or derivatives azacycle n-acyl-alpha-amino acid carboxamide group methoxybenzene hydroxycinnamic acid monocarboxylic acid or derivatives pyrrolidine carboxylic acid or derivatives organic oxygen compound anisole phenol hydrocarbon derivative benzenoid organic nitrogen compound phenoxy compound organooxygen compound

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