DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:26:41 UTC
Update Date	2025-03-21 18:39:33 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00126282
Frequency	20.3
Structure
Chemical Formula	C₁₃H₁₈N₄O₆PS+
Molecular Mass	389.0679
SMILES	Cc1ncc(C[n+]2csc(CC(OP(=O)(O)O)C(=O)O)c2C)c(N)n1
InChI Key	NIGSTTXYPJLXMK-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	diazines
Subclass	pyrimidines and pyrimidine derivatives
Direct Parent	thiamine phosphates
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	4,5-disubstituted thiazoles amino acids azacyclic compounds carbonyl compounds carboxylic acids heteroaromatic compounds hydrocarbon derivatives imidolactams monoalkyl phosphates monocarboxylic acids and derivatives organic cations organic oxides organopnictogen compounds primary amines
Substituents	carbonyl group carboxylic acid aromatic heteromonocyclic compound amino acid or derivatives amino acid carboxylic acid derivative organic oxide organonitrogen compound organopnictogen compound organic cation imidolactam thiamine-phosphate azole azacycle heteroaromatic compound 4,5-disubstituted 1,3-thiazole monocarboxylic acid or derivatives organic oxygen compound phosphoric acid ester monoalkyl phosphate hydrocarbon derivative primary amine organic nitrogen compound thiazole organic phosphoric acid derivative amine alkyl phosphate organooxygen compound

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