DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:05:09 UTC
Update Date	2025-03-25 00:55:36 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02213285
Frequency	0.5
Structure
Chemical Formula	C₂₃H₂₇NO₉
Molecular Mass	461.1686
SMILES	CN1CCc2cc(O)ccc2C1Cc1ccc(O)c(OC2OC(C(=O)O)C(O)C(O)C2O)c1
InChI Key	XVCFSIMQEWMENU-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	isoquinolines and derivatives
Subclass	benzylisoquinolines
Direct Parent	benzylisoquinolines
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids acetals amino acids aralkylamines azacyclic compounds beta hydroxy acids and derivatives carbonyl compounds carboxylic acids glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides organopnictogen compounds oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols tetrahydroisoquinolines trialkylamines
Substituents	phenol ether monocyclic benzene moiety carbonyl group carboxylic acid glucuronic acid or derivatives amino acid or derivatives amino acid o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide carboxylic acid derivative pyran carboxylic acid aralkylamine 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound organonitrogen compound tetrahydroisoquinoline organopnictogen compound oxane tertiary amine alcohol pyran carboxylic acid or derivatives azacycle tertiary aliphatic amine hydroxy acid benzylisoquinoline oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol phenol hydrocarbon derivative benzenoid organic nitrogen compound phenoxy compound amine organooxygen compound

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