DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:59:52 UTC
Update Date	2025-03-25 00:53:38 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02201004
Frequency	0.5
Structure
Chemical Formula	C₁₈H₂₃NO₁₁S
Molecular Mass	461.0992
SMILES	COc1cc(C(=O)CSCC(N)C(=O)O)ccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	ZDOPOMIDXSVKCQ-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 carboxylic acids cysteine and derivatives dialkylthioethers dicarboxylic 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 sulfenyl compounds
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 sulfenyl compound dialkylthioether methoxybenzene phenylketone thioether anisole cysteine or derivatives dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine phenoxy compound alkyl-phenylketone aryl ketone carbonyl group ether aromatic heteromonocyclic compound alkyl aryl ether organosulfur compound carboxylic acid derivative organic oxide organopnictogen compound pyran carboxylic acid or derivatives hydroxy acid oxacycle pyran secondary alcohol benzenoid organic nitrogen compound

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