DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:15:51 UTC
Update Date	2025-03-25 00:59:30 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02237490
Frequency	0.5
Structure
Chemical Formula	C₂₁H₂₁NO₉
Molecular Mass	431.1216
SMILES	O=C1CC(c2ccc(O)cc2)Nc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc21
InChI Key	RZRBVLOEWYVLCE-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	quinolines and derivatives
Subclass	phenylquinolines
Direct Parent	phenylquinolines
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids acetals amino acids aryl alkyl ketones azacyclic compounds benzene and substituted derivatives beta hydroxy acids and derivatives carboxylic acids glucuronic acid derivatives hydrocarbon derivatives hydroquinolines hydroquinolones monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides organopnictogen compounds oxacyclic compounds oxanes phenol ethers pyran carboxylic acids secondary alcohols secondary alkylarylamines vinylogous amides
Substituents	phenol ether monocyclic benzene moiety carboxylic acid aryl alkyl ketone phenylquinoline amino acid or derivatives o-glucuronide monosaccharide pyran carboxylic acid ketone 1-o-glucuronide beta-hydroxy acid saccharide acetal organonitrogen compound oxane alcohol vinylogous amide quinolone azacycle secondary aliphatic/aromatic amine phenol hydrocarbon derivative amine aryl ketone carbonyl group glucuronic acid or derivatives amino acid 1-hydroxy-2-unsubstituted benzenoid carboxylic acid derivative organic oxide aromatic heteropolycyclic compound organopnictogen compound tetrahydroquinoline tetrahydroquinolone pyran carboxylic acid or derivatives hydroxy acid secondary amine oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol benzenoid organic nitrogen compound organooxygen compound

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