DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:58:55 UTC
Update Date	2025-03-25 00:53:15 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02198756
Frequency	0.5
Structure
Chemical Formula	C₁₄H₁₅NO₁₀
Molecular Mass	357.0696
SMILES	O=C(OC1C(O)CC(O)(C(=O)O)CC1O)c1ccc(O)c([N+](=O)[O-])c1
InChI Key	AFMLXTYDVYZSHO-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	alcohols and polyols
Direct Parent	quinic acids and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alpha hydroxy acids and derivatives benzoyl derivatives carbonyl compounds carboxylic acid esters carboxylic acids cyclohexanols dicarboxylic acids and derivatives hydrocarbon derivatives nitroaromatic compounds nitrobenzenes nitrobenzoic acids and derivatives nitrophenols organic oxides organic oxoanionic compounds organic oxoazanium compounds organonitrogen compounds organopnictogen compounds propargyl-type 1,3-dipolar organic compounds tertiary alcohols p-hydroxybenzoic acid alkyl esters
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid alpha-hydroxy acid p-hydroxybenzoic acid ester allyl-type 1,3-dipolar organic compound benzoyl 1-hydroxy-2-unsubstituted benzenoid benzoate ester carboxylic acid derivative organic nitro compound propargyl-type 1,3-dipolar organic compound organic oxide c-nitro compound organonitrogen compound organopnictogen compound organic oxoazanium nitrophenol nitrobenzene nitroaromatic compound cyclohexanol benzoic acid or derivatives organic 1,3-dipolar compound hydroxy acid p-hydroxybenzoic acid alkyl ester aromatic homomonocyclic compound tertiary alcohol carboxylic acid ester secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid organic nitrogen compound nitrobenzoate organic hyponitrite quinic acid

Showing information for DMID02198756