DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:42:37 UTC
Update Date	2025-03-25 00:47:24 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02161570
Frequency	0.5
Structure
Chemical Formula	C₂₁H₂₇NO₈
Molecular Mass	421.1737
SMILES	C=CC1CN2CCC1C2c1ccc(OC)c(OC2OC(C(=O)O)C(O)C(O)C2O)c1
InChI Key	RBFNYZWDZGLXIE-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 heteropolycyclic compounds
Alternative Parents	acetals alkyl aryl ethers amino acids anisoles aralkylamines azacyclic compounds beta hydroxy acids and derivatives carbonyl compounds carboxylic acids glucuronic acid derivatives hydrocarbon derivatives methoxybenzenes monocarboxylic acids and derivatives monosaccharides n-alkylpyrrolidines organic oxides organopnictogen compounds oxacyclic compounds oxanes phenoxy compounds phenylpyrrolidines piperidines pyran carboxylic acids pyrroles secondary alcohols trialkylamines
Substituents	phenol ether monocyclic benzene moiety carboxylic acid amino acid or derivatives o-glucuronide monosaccharide pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid acetal organonitrogen compound oxane organoheterocyclic compound alcohol azacycle tertiary aliphatic amine methoxybenzene anisole pyrrole hydrocarbon derivative phenoxy compound amine carbonyl group ether amino acid alkyl aryl ether carboxylic acid derivative aralkylamine organic oxide aromatic heteropolycyclic compound organopnictogen compound pyrrolidine piperidine tertiary amine pyran carboxylic acid or derivatives n-alkylpyrrolidine 2-phenylpyrrolidine hydroxy acid oxacycle monocarboxylic acid or derivatives pyran secondary alcohol benzenoid organic nitrogen compound

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