DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:38:48 UTC
Update Date	2025-03-25 00:46:04 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02153010
Frequency	0.5
Structure
Chemical Formula	C₂₀H₂₁N₂O₇+
Molecular Mass	401.1343
SMILES	NC(=O)c1ccc[n+](C2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C2O)c1
InChI Key	JFUNDOKYTUWAQJ-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	cinnamic acids and derivatives
Subclass	hydroxycinnamic acids and derivatives
Direct Parent	hydroxycinnamic acids
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1,2-diols 1-hydroxy-2-unsubstituted benzenoids azacyclic compounds benzene and substituted derivatives carbonyl compounds enoate esters fatty acid esters heteroaromatic compounds hydrocarbon derivatives hydroxypyridines monocarboxylic acids and derivatives monosaccharides nicotinamides organic cations organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds primary carboxylic acid amides pyridinecarboxylic acids and derivatives secondary alcohols tetrahydrofurans vinylogous amides
Substituents	primary carboxylic acid amide pyridine carboxylic acid or derivatives fatty acyl monocyclic benzene moiety carbonyl group aromatic heteromonocyclic compound nicotinamide 1-hydroxy-2-unsubstituted benzenoid monosaccharide carboxylic acid derivative alpha,beta-unsaturated carboxylic ester saccharide organic oxide organonitrogen compound organopnictogen compound organic cation organoheterocyclic compound 1,2-diol enoate ester alcohol vinylogous amide azacycle tetrahydrofuran heteroaromatic compound hydroxypyridine carboxamide group hydroxycinnamic acid oxacycle fatty acid ester monocarboxylic acid or derivatives pyridine organic oxygen compound carboxylic acid ester secondary alcohol phenol hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound

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