DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:20:04 UTC
Update Date	2025-03-25 01:01:09 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02247294
Frequency	0.5
Structure
Chemical Formula	C₁₅H₂₂N₄O₁₃S
Molecular Mass	498.0904
SMILES	Nc1c(C(=O)NC(CC(=O)O)C(=O)O)ncn1C1OC(CO)C(COS(=O)(=O)O)C(O)C1O
InChI Key	RYAXBBJEFPWQOU-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	2-heteroaryl carboxamides alkyl sulfates alpha amino acids amino acids azacyclic compounds carbonyl compounds carbonylimidazoles carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds hydrocarbon derivatives imidazoles monosaccharides n-acyl-alpha amino acids n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds oxanes primary alcohols primary amines secondary alcohols secondary carboxylic acid amides sulfuric acid monoesters vinylogous amides
Substituents	carbonyl group sulfuric acid monoester carboxylic acid aromatic heteromonocyclic compound amino acid monosaccharide 2-heteroaryl carboxamide saccharide organic oxide imidazole alkyl sulfate organonitrogen compound alpha-amino acid organopnictogen compound imidazole-4-carbonyl group oxane primary alcohol organoheterocyclic compound azole n-substituted imidazole n-acyl-alpha amino acid or derivatives alcohol vinylogous amide organic sulfuric acid or derivatives azacycle n-acyl-alpha-amino acid heteroaromatic compound carboxamide group oxacycle secondary carboxylic acid amide organic oxygen compound aspartic acid or derivatives secondary alcohol dicarboxylic acid or derivatives sulfate-ester hydrocarbon derivative primary amine organic nitrogen compound sulfuric acid ester amine organooxygen compound

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