DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:02:27 UTC
Update Date	2025-03-21 18:07:14 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00068016
Frequency	44.6
Structure
Chemical Formula	C₁₃H₂₁N₅O₆S
Molecular Mass	375.1213
SMILES	NC(=O)c1ncn(C2OC(CSCCC(N)C(=O)O)C(O)C2O)c1N
InChI Key	VHKMFVRITWTSBV-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	alpha amino acids
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1,2-diols 2-heteroaryl carboxamides amino acids azacyclic compounds carbonyl compounds carbonylimidazoles carboxylic acids dialkylthioethers fatty acyls heteroaromatic compounds hydrocarbon derivatives hydroxy fatty acids imidazoles monoalkylamines monocarboxylic acids and derivatives monosaccharides n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds primary carboxylic acid amides secondary alcohols sulfenyl compounds tetrahydrofurans thia fatty acids vinylogous amides
Substituents	primary carboxylic acid amide fatty acyl carbonyl group carboxylic acid aromatic heteromonocyclic compound amino acid monosaccharide organosulfur compound 2-heteroaryl carboxamide saccharide organic oxide imidazole organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid imidazole-4-carbonyl group organoheterocyclic compound azole 1,2-diol n-substituted imidazole alcohol vinylogous amide sulfenyl compound azacycle tetrahydrofuran dialkylthioether heteroaromatic compound carboxamide group oxacycle monocarboxylic acid or derivatives thia fatty acid organic oxygen compound thioether secondary alcohol hydrocarbon derivative primary aliphatic amine primary amine organic nitrogen compound amine organooxygen compound

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