DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:15:22 UTC
Update Date	2025-03-21 18:34:03 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00098940
Frequency	27.8
Structure
Chemical Formula	C₁₃H₁₈N₄O₃S
Molecular Mass	310.11
SMILES	CNC(=C[N+](=O)[O-])NCCSCc1ccc(C(N)=O)cc1
InChI Key	NOJCSRYQWWFGIU-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzoic acids and derivatives
Direct Parent	benzamides
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	amino acids and derivatives benzoyl derivatives c-nitro compounds carboxylic acids and derivatives dialkylamines dialkylthioethers hydrocarbon derivatives organic oxides organic oxoanionic compounds organic oxoazanium compounds organooxygen compounds organopnictogen compounds primary carboxylic acid amides propargyl-type 1,3-dipolar organic compounds sulfenyl compounds
Substituents	primary carboxylic acid amide amino acid or derivatives allyl-type 1,3-dipolar organic compound benzoyl organosulfur compound carboxylic acid derivative benzamide organic nitro compound propargyl-type 1,3-dipolar organic compound organic oxide c-nitro compound organonitrogen compound organopnictogen compound organic oxoazanium secondary aliphatic amine sulfenyl compound dialkylthioether organic 1,3-dipolar compound secondary amine carboxamide group aromatic homomonocyclic compound organic oxygen compound thioether hydrocarbon derivative organic nitrogen compound organooxygen compound amine organic hyponitrite

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