DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:42:03 UTC
Update Date	2025-03-25 00:47:13 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02160306
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₈N₄O₁₂S
Molecular Mass	454.0642
SMILES	Nc1c(C(=O)NC(CC(=O)O)C(=O)O)ncn1C1C(O)C(O)C(OS(=O)(=O)O)C1O
InChI Key	VBIBYMVHTGJATL-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 cyclitols and derivatives cyclopentanols dicarboxylic acids and derivatives heteroaromatic compounds hydrocarbon derivatives imidazoles n-acyl-alpha amino acids n-substituted imidazoles organic oxides organopnictogen compounds primary amines secondary carboxylic acid amides sulfuric acid monoesters vinylogous amides
Substituents	carbonyl group sulfuric acid monoester carboxylic acid aromatic heteromonocyclic compound amino acid 2-heteroaryl carboxamide organic oxide imidazole alkyl sulfate organonitrogen compound alpha-amino acid organopnictogen compound imidazole-4-carbonyl group 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 cyclitol or derivatives cyclic alcohol carboxamide group cyclopentanol 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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