DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:37:33 UTC
Update Date	2025-03-25 00:45:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02150073
Frequency	0.5
Structure
Chemical Formula	C₁₁H₁₂N₂O₆
Molecular Mass	268.0695
SMILES	O=C(O)CCCNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChI Key	MJNMIOQVEHBZNW-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 homomonocyclic compounds
Alternative Parents	amino acids benzoic acids benzoyl derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives gamma amino acids and derivatives hydrocarbon derivatives nitroaromatic compounds nitrobenzenes organic oxides organic oxoanionic compounds organic oxoazanium compounds organopnictogen compounds phenylalkylamines propargyl-type 1,3-dipolar organic compounds secondary alkylarylamines
Substituents	carbonyl group carboxylic acid amino acid or derivatives amino acid gamma amino acid or derivatives allyl-type 1,3-dipolar organic compound benzoyl carboxylic acid derivative organic nitro compound propargyl-type 1,3-dipolar organic compound organic oxide c-nitro compound organonitrogen compound organopnictogen compound organic oxoazanium benzoic acid nitrobenzene nitroaromatic compound organic 1,3-dipolar compound secondary amine secondary aliphatic/aromatic amine aromatic homomonocyclic compound organic oxygen compound dicarboxylic acid or derivatives phenylalkylamine hydrocarbon derivative organic nitrogen compound nitrobenzoate amine organooxygen compound organic hyponitrite

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