DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:11:58 UTC
Update Date	2025-03-25 00:58:07 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02228728
Frequency	0.5
Structure
Chemical Formula	C₁₃H₂₃N₃O₁₂S
Molecular Mass	445.1002
SMILES	CC(=O)NC1C(NC(=O)CC(N)C(=O)O)OC(CO)C(OS(=O)(=O)O)C(O)C1O
InChI Key	MWZPPNONROCOQZ-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	asparagine and derivatives
Geometric Descriptor	aliphatic heteromonocyclic compounds
Alternative Parents	acetamides alkyl sulfates alpha amino acids carbonyl compounds carboxylic acids heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids monoalkylamines monocarboxylic acids and derivatives n-acyl amines organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxepanes primary alcohols secondary alcohols secondary carboxylic acid amides short-chain hydroxy acids and derivatives sulfated fatty acids sulfuric acid monoesters
Substituents	fatty acyl sulfuric acid monoester carbonyl group carboxylic acid short-chain hydroxy acid heterocyclic fatty acid fatty amide fatty acid organic oxide alkyl sulfate aliphatic heteromonocyclic compound organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid asparagine or derivatives primary alcohol organoheterocyclic compound acetamide alcohol organic sulfuric acid or derivatives carboxamide group n-acyl-amine oxepane oxacycle secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound sulfated fatty acid secondary alcohol sulfate-ester hydrocarbon derivative primary aliphatic amine organic nitrogen compound sulfuric acid ester organooxygen compound

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