DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 10:36:17 UTC
Update Date	2025-03-24 20:49:29 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01577831
Frequency	0.8
Structure
Chemical Formula	C₂₈H₃₉F₃N₈O₁₄P₂S₂
Molecular Mass	894.1454
SMILES	CSCCNc1nc(SCCC(F)(F)F)nc2c1[nH]c(=O)n2C1N=CC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=CCC(C(N)=O)=C3)C(O)C2O)C(O)C1O
InChI Key	GBBNXMCRRZJRCG-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	pyridine nucleotides
Subclass	nicotinamide nucleotides
Direct Parent	nicotinamide nucleotides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alkyl fluorides alkylarylthioethers amino acids and derivatives azacyclic compounds carbonyl compounds carboxylic acids and derivatives dialkylthioethers dihydropyridines enamines heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams imines monoalkyl phosphates monosaccharides n-substituted imidazoles n-substituted nicotinamides organic carbonic acids and derivatives organic oxides organic pyrophosphates organofluorides organopnictogen compounds oxacyclic compounds pentose phosphates primary carboxylic acid amides propargyl-type 1,3-dipolar organic compounds purinones pyrimidines and pyrimidine derivatives secondary alcohols secondary alkylarylamines sulfenyl compounds tetrahydrofurans tetrahydropyridines vinylogous amides
Substituents	amino acid or derivatives nicotinamide monosaccharide pentose-5-phosphate nicotinamide-nucleotide imidazopyrimidine aryl thioether saccharide organonitrogen compound dihydropyridine organoheterocyclic compound alcohol vinylogous amide sulfenyl compound azacycle alkyl fluoride dialkylthioether heteroaromatic compound tetrahydropyridine organic 1,3-dipolar compound organic pyrophosphate secondary aliphatic/aromatic amine thioether monoalkyl phosphate hydrocarbon derivative amine enamine primary carboxylic acid amide carbonyl group pentose phosphate imine alkylarylthioether organosulfur compound carboxylic acid derivative organohalogen compound purinone pyrimidine propargyl-type 1,3-dipolar organic compound organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound alkyl halide imidolactam azole n-substituted imidazole carbonic acid derivative tetrahydrofuran organofluoride secondary amine carboxamide group n-substituted nicotinamide oxacycle organic oxygen compound phosphoric acid ester secondary alcohol purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate organooxygen compound

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