DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:18:08 UTC
Update Date	2025-03-25 01:00:26 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02242702
Frequency	0.5
Structure
Chemical Formula	C₉H₁₁NO₆
Molecular Mass	229.0586
SMILES	CC(=O)C(=CC(=O)O)CC(O)=NCC(=O)O
InChI Key	ICGBHFWJBZKCAD-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	alpha amino acids
Geometric Descriptor	aliphatic acyclic compounds
Alternative Parents	acryloyl compounds alpha-branched alpha,beta-unsaturated ketones branched fatty acids carboximidic acids carboxylic acids dicarboxylic acids and derivatives enones hydrocarbon derivatives ketones organic oxides organonitrogen compounds organopnictogen compounds propargyl-type 1,3-dipolar organic compounds short-chain hydroxy acids and derivatives unsaturated fatty acids
Substituents	fatty acyl aliphatic acyclic compound carboximidic acid carbonyl group carboxylic acid short-chain hydroxy acid fatty acid alpha,beta-unsaturated ketone propargyl-type 1,3-dipolar organic compound ketone unsaturated fatty acid organic oxide organonitrogen compound alpha-amino acid organopnictogen compound enone alpha-branched alpha,beta-unsaturated-ketone organic 1,3-dipolar compound branched fatty acid organic oxygen compound dicarboxylic acid or derivatives hydrocarbon derivative acryloyl-group organic nitrogen compound organooxygen compound

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