DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:16:20 UTC
Update Date	2025-03-21 18:34:33 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00101335
Frequency	26.9
Structure
Chemical Formula	C₁₃H₁₅NO₁₀
Molecular Mass	345.0696
SMILES	COc1cc([N+](=O)[O-])ccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	HDGNHTXYZQFMRM-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbohydrates and carbohydrate conjugates
Direct Parent	o-glucuronides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	acetals alkyl aryl ethers anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids glucuronic acid derivatives hydrocarbon derivatives methoxybenzenes monocarboxylic acids and derivatives monosaccharides nitroaromatic compounds nitrophenyl ethers organic oxides organic oxoanionic compounds organic oxoazanium compounds organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes phenoxy compounds propargyl-type 1,3-dipolar organic compounds pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aromatic heteromonocyclic compound allyl-type 1,3-dipolar organic compound o-glucuronide monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid organic nitro compound propargyl-type 1,3-dipolar organic compound 1-o-glucuronide beta-hydroxy acid organic oxide acetal c-nitro compound organonitrogen compound organopnictogen compound organic oxoazanium oxane organoheterocyclic compound nitrobenzene nitroaromatic compound alcohol pyran carboxylic acid or derivatives organic 1,3-dipolar compound hydroxy acid methoxybenzene oxacycle monocarboxylic acid or derivatives nitrophenyl ether pyran anisole secondary alcohol hydrocarbon derivative benzenoid organic nitrogen compound phenoxy compound organic hyponitrite

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