DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:59:52 UTC
Update Date	2025-03-25 00:53:39 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02200998
Frequency	0.5
Structure
Chemical Formula	C₁₉H₂₇NO₉
Molecular Mass	413.1686
SMILES	COc1cc(C(=O)CCCN(C)C)ccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	DQSJNEHXRDSWED-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 alkyl-phenylketones amino acids anisoles aryl alkyl ketones benzoyl derivatives beta hydroxy acids and derivatives butyrophenones carboxylic acids gamma-amino ketones glucuronic acid derivatives hydrocarbon derivatives methoxybenzenes monocarboxylic acids and derivatives monosaccharides organic oxides organopnictogen compounds oxacyclic compounds oxanes phenoxy compounds phenylbutylamines pyran carboxylic acids secondary alcohols trialkylamines
Substituents	phenol ether monocyclic benzene moiety carboxylic acid aryl alkyl ketone amino acid or derivatives benzoyl o-glucuronide monosaccharide pyran carboxylic acid ketone 1-o-glucuronide beta-hydroxy acid phenylbutylamine acetal organonitrogen compound oxane organoheterocyclic compound alcohol gamma-aminoketone tertiary aliphatic amine methoxybenzene phenylketone anisole hydrocarbon derivative phenoxy compound amine alkyl-phenylketone aryl ketone carbonyl group ether aromatic heteromonocyclic compound amino acid alkyl aryl ether carboxylic acid derivative organic oxide organopnictogen compound tertiary amine pyran carboxylic acid or derivatives hydroxy acid butyrophenone oxacycle monocarboxylic acid or derivatives pyran secondary alcohol benzenoid organic nitrogen compound

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