DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:15:37 UTC
Update Date	2025-03-25 00:59:25 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02236963
Frequency	0.5
Structure
Chemical Formula	C₁₈H₂₅NO₁₅S
Molecular Mass	527.0945
SMILES	O=C(CCC(O)Cc1cc(O)c(O)c(O)c1)OCOC1OC(C(=O)O)C(O)C(O)C1NS(=O)(=O)O
InChI Key	VQIISEXFTBMZMW-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	delta amino acids and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids acetals benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acid esters carboxylic acids dicarboxylic acids and derivatives fatty acid esters hydrocarbon derivatives monosaccharides organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes pyran carboxylic acids pyrogallols and derivatives secondary alcohols sulfuric acid monoamides
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound 1-hydroxy-2-unsubstituted benzenoid monosaccharide pyran carboxylic acid beta-hydroxy acid saccharide organic oxide acetal organonitrogen compound organopnictogen compound delta amino acid or derivatives oxane organoheterocyclic compound alcohol pyran carboxylic acid or derivatives organic sulfuric acid or derivatives pyrogallol derivative benzenetriol hydroxy acid 1-hydroxy-4-unsubstituted benzenoid oxacycle fatty acid ester organic oxygen compound pyran carboxylic acid ester sulfuric acid monoamide secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound

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