DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:51:06 UTC
Update Date	2025-03-25 00:50:27 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02181049
Frequency	0.5
Structure
Chemical Formula	C₁₆H₂₀N₂O₁₂S
Molecular Mass	464.0737
SMILES	O=C(O)CC(NC(=O)c1ccc(NC2OC(COS(=O)(=O)O)C(O)C2O)cc1)C(=O)O
InChI Key	XUIKJYWNWDMVMO-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	aspartic acid and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1,2-diols alkyl sulfates alpha amino acids amino acids benzoyl derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives hippuric acids and derivatives hydrocarbon derivatives monosaccharides n-acyl-alpha amino acids organic oxides organopnictogen compounds oxacyclic compounds phenylalkylamines secondary alcohols secondary alkylarylamines secondary carboxylic acid amides sulfuric acid monoesters tetrahydrofurans
Substituents	monocyclic benzene moiety sulfuric acid monoester carbonyl group carboxylic acid aromatic heteromonocyclic compound amino acid benzoyl monosaccharide benzamide saccharide organic oxide alkyl sulfate organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound 1,2-diol n-acyl-alpha amino acid or derivatives alcohol organic sulfuric acid or derivatives n-acyl-alpha-amino acid tetrahydrofuran hippuric acid or derivatives benzoic acid or derivatives secondary amine carboxamide group secondary aliphatic/aromatic amine oxacycle secondary carboxylic acid amide organic oxygen compound aspartic acid or derivatives secondary alcohol dicarboxylic acid or derivatives phenylalkylamine sulfate-ester hydrocarbon derivative benzenoid organic nitrogen compound sulfuric acid ester organooxygen compound amine

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