DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:15:41 UTC
Update Date	2025-03-25 00:59:26 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02237125
Frequency	0.5
Structure
Chemical Formula	C₁₁H₁₂N₂O₄
Molecular Mass	236.0797
SMILES	O=C(O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChI Key	MKTQASLRSMDHRE-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzoic acids and derivatives
Direct Parent	nitrobenzoic acids and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	amino acids aminobenzoic acids and derivatives aniline and substituted anilines azacyclic compounds benzoic acids benzoyl derivatives carboxylic acids dialkylarylamines hydrocarbon derivatives monocarboxylic acids and derivatives nitroaromatic compounds nitrobenzenes organic oxides organic oxoanionic compounds organic oxoazanium compounds organooxygen compounds organopnictogen compounds phenylpyrrolidines propargyl-type 1,3-dipolar organic compounds pyrroles
Substituents	carboxylic acid 1-phenylpyrrolidine aromatic heteromonocyclic compound amino acid or derivatives amino acid allyl-type 1,3-dipolar organic compound benzoyl carboxylic acid derivative organic nitro compound propargyl-type 1,3-dipolar organic compound organic oxide tertiary aliphatic/aromatic amine c-nitro compound organonitrogen compound organopnictogen compound organic oxoazanium benzoic acid dialkylarylamine pyrrolidine aminobenzoic acid or derivatives tertiary amine organoheterocyclic compound nitrobenzene nitroaromatic compound azacycle aniline or substituted anilines organic 1,3-dipolar compound monocarboxylic acid or derivatives organic oxygen compound pyrrole hydrocarbon derivative organic nitrogen compound nitrobenzoate amine organooxygen compound organic hyponitrite

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