DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:22:42 UTC
Update Date	2025-03-25 01:02:01 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02253245
Frequency	0.5
Structure
Chemical Formula	C₁₁H₁₂N₂O₆S
Molecular Mass	300.0416
SMILES	O=C(O)C1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI Key	NBPIPGHKYHUOGV-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	proline and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	alpha amino acids azacyclic compounds benzenesulfonamides benzenesulfonyl compounds carbonyl compounds carboxylic acids hydrocarbon derivatives monocarboxylic acids and derivatives nitroaromatic compounds nitrobenzenes organic oxides organic oxoanionic compounds organic oxoazanium compounds organonitrogen compounds organopnictogen compounds organosulfonamides propargyl-type 1,3-dipolar organic compounds pyrrolidine carboxylic acids sulfonyls
Substituents	organosulfonic acid or derivatives monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound allyl-type 1,3-dipolar organic compound organosulfur compound organic nitro compound propargyl-type 1,3-dipolar organic compound organosulfonic acid amide organic oxide c-nitro compound pyrrolidine carboxylic acid organonitrogen compound alpha-amino acid organopnictogen compound organic oxoazanium pyrrolidine organoheterocyclic compound nitrobenzene benzenesulfonyl group nitroaromatic compound proline or derivatives benzenesulfonamide azacycle organic 1,3-dipolar compound monocarboxylic acid or derivatives sulfonyl pyrrolidine carboxylic acid or derivatives organic oxygen compound organic sulfonic acid or derivatives hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound organic hyponitrite

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