DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:07:20 UTC
Update Date	2025-03-21 18:29:51 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00079816
Frequency	36.5
Structure
Chemical Formula	C₂₅H₂₄NO₁₀+
Molecular Mass	498.1395
SMILES	COc1ccc2cc3[n+](cc2c1OC1OC(C(=O)O)C(O)C(O)C1O)CCc1cc2c(cc1-3)OCO2
InChI Key	XGXIXPBJUUVSMI-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	alkaloids and derivatives
Class	protoberberine alkaloids and derivatives
Subclass	protoberberine alkaloids and derivatives
Direct Parent	protoberberine alkaloids and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	2-halopyridines acetals alkyl aryl ethers anisoles azacyclic compounds benzodioxoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives hydroxypyridines isoquinolines and derivatives methylpyridines monocarboxylic acids and derivatives monosaccharides o-glucuronides organic cations organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes polyhalopyridines pyran carboxylic acids quinolizines secondary alcohols
Substituents	tetrahydroprotoberberine skeleton phenol ether carbonyl group ether carboxylic acid glucuronic acid or derivatives polyhalopyridine o-glucuronide monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound organonitrogen compound organopnictogen compound 2-halopyridine organic cation oxane organoheterocyclic compound benzodioxole quinolizine alcohol pyran carboxylic acid or derivatives azacycle heteroaromatic compound hydroxypyridine methylpyridine hydroxy acid protoberberine skeleton oxacycle monocarboxylic acid or derivatives pyridine organic oxygen compound pyran anisole isoquinoline secondary alcohol hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound

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