DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 11:54:25 UTC
Update Date	2025-03-24 21:23:50 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01764501
Frequency	0.7
Structure
Chemical Formula	C₂₈H₄₁F₃N₇O₁₇P₃S₂
Molecular Mass	961.1165
SMILES	CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1C(O)C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N3C=CCC(C(N)=O)=C3)C(O)C2O)C1O
InChI Key	YSGHPNAFKJGJQC-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	1,3-substituted cyclopentyl purine nucleosides alkyl fluorides alkylarylthioethers amino acids and derivatives azacyclic compounds carbonyl compounds carboxylic acids and derivatives cyclitols and derivatives cyclopentanols cyclopentyl nucleosides dialkylthioethers dihydropyridines enamines heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monosaccharides n-substituted imidazoles n-substituted nicotinamides organic oxides organofluorides organopnictogen compounds oxacyclic compounds pentose phosphates primary carboxylic acid amides purine nucleosides purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alkylarylamines sulfenyl compounds tetrahydrofurans vinylogous amides
Substituents	amino acid or derivatives nicotinamide monosaccharide pentose-5-phosphate nicotinamide-nucleotide imidazopyrimidine aryl thioether saccharide organonitrogen compound dihydropyridine organoheterocyclic compound cyclopentyl nucleoside alcohol vinylogous amide sulfenyl compound azacycle purine nucleoside alkyl fluoride dialkylthioether heteroaromatic compound cyclitol or derivatives secondary aliphatic/aromatic amine thioether monoalkyl phosphate hydrocarbon derivative amine enamine primary carboxylic acid amide carbonyl group pentose phosphate alkylarylthioether organosulfur compound carboxylic acid derivative organohalogen compound pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound alkyl halide imidolactam azole n-substituted imidazole tetrahydrofuran organofluoride cyclic alcohol secondary amine carboxamide group cyclopentanol n-substituted nicotinamide oxacycle 1,3-substituted cyclopentyl purine nucleoside organic oxygen compound phosphoric acid ester secondary alcohol purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate organooxygen compound

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