DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:55:42 UTC
Update Date	2025-03-21 18:04:39 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00052102
Frequency	62.5
Structure
Chemical Formula	C₁₂H₁₀N₂O₅
Molecular Mass	262.059
SMILES	O=C(O)c1cc([N+](=O)[O-])ccc1NCc1ccco1
InChI Key	UULLCLSXFSMKFE-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	1-carboxy-2-haloaromatic compounds amino acids benzoic acids benzoyl derivatives furans heteroaromatic compounds hydrocarbon derivatives monocarboxylic acids and derivatives nitroaromatic compounds nitrobenzenes organic oxides organic oxoanionic compounds organic oxoazanium compounds organooxygen compounds organopnictogen compounds oxacyclic compounds phenylalkylamines propargyl-type 1,3-dipolar organic compounds secondary alkylarylamines vinylogous amides
Substituents	furan carboxylic acid 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 c-nitro compound organonitrogen compound organopnictogen compound 1-carboxy-2-haloaromatic compound organic oxoazanium benzoic acid organoheterocyclic compound nitrobenzene nitroaromatic compound vinylogous amide heteroaromatic compound organic 1,3-dipolar compound secondary amine secondary aliphatic/aromatic amine oxacycle monocarboxylic acid or derivatives organic oxygen compound phenylalkylamine hydrocarbon derivative organic nitrogen compound nitrobenzoate amine organooxygen compound organic hyponitrite

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