DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:39:20 UTC
Update Date	2025-03-25 00:46:15 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02154282
Frequency	0.5
Structure
Chemical Formula	C₁₈H₂₂NO₈+
Molecular Mass	380.134
SMILES	COc1cc(C=CC(=O)OC2CC(C(=O)O)[N+](C)(C)C2C(=O)O)ccc1O
InChI Key	QYTOKYUIDYXWEH-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	proline and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alkyl aryl ethers alpha amino acids amines anisoles azacyclic compounds carbonyl compounds carboxylic acids enoate esters fatty acid esters hydrocarbon derivatives hydroxycinnamic acids methoxybenzenes methoxyphenols n-alkylpyrrolidines organic cations organic oxides organic salts organopnictogen compounds phenoxy compounds pyrrolidine carboxylic acids tetraalkylammonium salts tricarboxylic acids and derivatives
Substituents	fatty acyl phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aromatic heteromonocyclic compound 1-hydroxy-2-unsubstituted benzenoid methoxyphenol tricarboxylic acid or derivatives alkyl aryl ether hydroxycinnamic acid or derivatives alpha,beta-unsaturated carboxylic ester cinnamic acid or derivatives organic oxide pyrrolidine carboxylic acid alpha-amino acid organonitrogen compound organopnictogen compound organic cation organic salt pyrrolidine organoheterocyclic compound enoate ester proline or derivatives tetraalkylammonium salt azacycle n-alkylpyrrolidine quaternary ammonium salt methoxybenzene hydroxycinnamic acid fatty acid ester pyrrolidine carboxylic acid or derivatives organic oxygen compound anisole carboxylic acid ester phenol hydrocarbon derivative benzenoid organic nitrogen compound phenoxy compound amine organooxygen compound

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