DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:07:16 UTC
Update Date	2025-03-25 00:34:43 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02079348
Frequency	0.6
Structure
Chemical Formula	C₂₈H₃₇F₃N₇O₂₁P₃S
Molecular Mass	989.0928
SMILES	NC(=O)C1=CN(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(NC(CC(=O)O)C(=O)O)nc(SCCC(F)(F)F)nc54)C(O)C3O)C(O)C2O)C=CC1
InChI Key	WBBWXHYYLUJKDE-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 alpha amino acids amino acids aspartic acid and derivatives azacyclic compounds carbonyl compounds carboxylic acids dicarboxylic acids and derivatives 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 ribonucleoside monophosphates purine ribonucleoside triphosphates purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary alkylarylamines sulfenyl compounds tetrahydrofurans vinylogous amides
Substituents	carboxylic acid amino acid or derivatives purine ribonucleoside monophosphate nicotinamide monosaccharide pentose-5-phosphate alpha-amino acid or derivatives nicotinamide-nucleotide imidazopyrimidine aryl thioether saccharide organonitrogen compound alpha-amino acid dihydropyridine purine ribonucleoside triphosphate organoheterocyclic compound alcohol vinylogous amide sulfenyl compound azacycle alkyl fluoride heteroaromatic compound secondary aliphatic/aromatic amine thioether monoalkyl phosphate aspartic acid or derivatives dicarboxylic acid or derivatives hydrocarbon derivative amine enamine primary carboxylic acid amide carbonyl group pentose phosphate amino acid 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 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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