DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:59:20 UTC
Update Date	2025-03-21 18:06:02 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00060614
Frequency	51.6
Structure
Chemical Formula	C₁₇H₂₁NO₁₁
Molecular Mass	415.1115
SMILES	COc1cc(C(=O)CC(N)C(=O)O)ccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	VHMZBMVKSXUION-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 alpha amino acids anisoles aryl alkyl ketones benzoyl derivatives beta hydroxy acids and derivatives butyrophenones carboxylic acids dicarboxylic acids and derivatives gamma-keto acids and derivatives glucuronic acid derivatives hydrocarbon derivatives methoxybenzenes monoalkylamines monosaccharides organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carboxylic acid aryl alkyl ketone benzoyl o-glucuronide monosaccharide alpha-amino acid or derivatives pyran carboxylic acid ketone 1-o-glucuronide beta-hydroxy acid acetal organonitrogen compound alpha-amino acid oxane organoheterocyclic compound alcohol methoxybenzene phenylketone anisole keto acid dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine phenoxy compound alkyl-phenylketone aryl ketone carbonyl group ether aromatic heteromonocyclic compound alkyl aryl ether carboxylic acid derivative organic oxide organopnictogen compound pyran carboxylic acid or derivatives hydroxy acid gamma-keto acid butyrophenone oxacycle pyran secondary alcohol benzenoid organic nitrogen compound

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