DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:51:22 UTC
Update Date	2025-03-25 00:50:33 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02181634
Frequency	0.5
Structure
Chemical Formula	C₁₂H₁₄ClN₃O₄
Molecular Mass	299.0673
SMILES	O=C(O)CCCNC(=C[N+](=O)[O-])Nc1ccc(Cl)cc1
InChI Key	RTWSMEMRXLAUOQ-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	gamma amino acids and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	amino acids aryl chlorides c-nitro compounds carbonyl compounds carboxylic acids chlorobenzenes dialkylamines hydrocarbon derivatives monocarboxylic acids and derivatives organic oxides organic oxoanionic compounds organic oxoazanium compounds organochlorides organopnictogen compounds propargyl-type 1,3-dipolar organic compounds secondary alkylarylamines
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid amino acid gamma amino acid or derivatives organochloride allyl-type 1,3-dipolar organic compound organohalogen compound organic nitro compound propargyl-type 1,3-dipolar organic compound organic oxide c-nitro compound organonitrogen compound organopnictogen compound organic oxoazanium aryl chloride chlorobenzene secondary aliphatic amine organic 1,3-dipolar compound secondary amine secondary aliphatic/aromatic amine aryl halide aromatic homomonocyclic compound monocarboxylic acid or derivatives organic oxygen compound hydrocarbon derivative benzenoid organic nitrogen compound halobenzene organooxygen compound amine organic hyponitrite

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