DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:09:49 UTC
Update Date	2025-03-25 00:57:19 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02224054
Frequency	0.5
Structure
Chemical Formula	C₁₉H₂₇NO₁₄S
Molecular Mass	525.1152
SMILES	O=C(CCC(O)Cc1ccc(O)c(O)c1)NCC(=O)OC1OC(COS(=O)(=O)O)C(O)C(O)C1O
InChI Key	LPWXECQXUAWDLJ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	acyl glycines
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids acetals alkyl sulfates alpha amino acids alpha-amino acyl ester of carbohydrates benzene and substituted derivatives carbonyl compounds carboxylic acid esters hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides n-acyl amines organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes secondary alcohols secondary carboxylic acid amides sulfuric acid monoesters
Substituents	fatty acyl monocyclic benzene moiety sulfuric acid monoester carbonyl group aromatic heteromonocyclic compound fatty amide 1-hydroxy-2-unsubstituted benzenoid monosaccharide saccharide organic oxide acetal alkyl sulfate organonitrogen compound alpha-amino acid organopnictogen compound oxane organoheterocyclic compound alcohol organic sulfuric acid or derivatives alpha-amino acid ester 1-hydroxy-4-unsubstituted benzenoid carboxamide group n-acyl-amine n-acylglycine oxacycle secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound carboxylic acid ester alpha-amino acyl ester of carbohydrate secondary alcohol sulfate-ester phenol hydrocarbon derivative benzenoid organic nitrogen compound sulfuric acid ester organooxygen compound

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