DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:02:24 UTC
Update Date	2025-03-21 18:07:13 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00067878
Frequency	44.7
Structure
Chemical Formula	C₁₄H₂₀N₄O₈S
Molecular Mass	404.1002
SMILES	CSCC1OC(n2cnc(C(=O)NC(CC(=O)O)C(=O)O)c2N)C(O)C1O
InChI Key	MVGRVGMCNLSRTM-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 2-heteroaryl carboxamides alpha amino acids amino acids azacyclic compounds carbonyl compounds carbonylimidazoles carboxylic acids dialkylthioethers dicarboxylic acids and derivatives heteroaromatic compounds hydrocarbon derivatives imidazoles monosaccharides n-acyl-alpha amino acids n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds primary amines secondary alcohols secondary carboxylic acid amides sulfenyl compounds tetrahydrofurans vinylogous amides
Substituents	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 imidazole-4-carbonyl group organoheterocyclic compound azole 1,2-diol n-substituted imidazole n-acyl-alpha amino acid or derivatives alcohol vinylogous amide sulfenyl compound azacycle n-acyl-alpha-amino acid tetrahydrofuran dialkylthioether heteroaromatic compound carboxamide group oxacycle secondary carboxylic acid amide organic oxygen compound thioether aspartic acid or derivatives secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative primary amine organic nitrogen compound amine organooxygen compound

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