DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:01:54 UTC
Update Date	2025-03-25 00:54:19 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02205592
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₅NO₆
Molecular Mass	281.0899
SMILES	Nc1c(O)cccc1C(=O)CC(CC(=O)O)CC(=O)O
InChI Key	FJINAFCIXMJNJA-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbonyl compounds
Direct Parent	alkyl-phenylketones
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids amino acids amino fatty acids aryl alkyl ketones benzoyl derivatives branched fatty acids butyrophenones carbocyclic fatty acids carboxylic acids dicarboxylic acids and derivatives hydrocarbon derivatives hydroxy fatty acids medium-chain fatty acids medium-chain hydroxy acids and derivatives organic oxides organopnictogen compounds primary amines vinylogous amides
Substituents	fatty acyl carbocyclic fatty acid monocyclic benzene moiety carboxylic acid aryl alkyl ketone amino acid or derivatives amino acid benzoyl 1-hydroxy-2-unsubstituted benzenoid fatty acid carboxylic acid derivative medium-chain hydroxy acid organic oxide organonitrogen compound organopnictogen compound medium-chain fatty acid hydroxy fatty acid vinylogous amide 1-hydroxy-4-unsubstituted benzenoid amino fatty acid branched fatty acid butyrophenone aromatic homomonocyclic compound dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine alkyl-phenylketone

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