DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:14:41 UTC
Update Date	2025-03-25 00:59:05 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02234885
Frequency	0.5
Structure
Chemical Formula	C₁₈H₂₅N₆O₅S+
Molecular Mass	437.1602
SMILES	Cc1ncc(C[n+]2csc(CC(NC(=O)CCC(N)C(=O)O)C(=O)O)c2C)c(N)n1
InChI Key	GSHYOTFGPOBRBI-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	dipeptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	4,5-disubstituted thiazoles alpha amino acids amino acids azacyclic compounds carbonyl compounds carboxylic acids dicarboxylic acids and derivatives glutamine and derivatives heteroaromatic compounds hydrocarbon derivatives imidolactams monoalkylamines n-acyl amines n-acyl-alpha amino acids organic cations organic oxides organopnictogen compounds secondary carboxylic acid amides thiamines
Substituents	fatty acyl carbonyl group carboxylic acid glutamine or derivatives aromatic heteromonocyclic compound amino acid or derivatives amino acid fatty amide alpha-amino acid or derivatives pyrimidine organic oxide thiamine organonitrogen compound alpha-amino acid organopnictogen compound organic cation imidolactam organoheterocyclic compound azole n-acyl-alpha amino acid or derivatives azacycle n-acyl-alpha-amino acid heteroaromatic compound carboxamide group n-acyl-amine 4,5-disubstituted 1,3-thiazole alpha-dipeptide secondary carboxylic acid amide organic oxygen compound dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine primary amine organic nitrogen compound thiazole amine organooxygen compound

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