DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 13:45:36 UTC
Update Date	2025-03-24 22:12:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02027913
Frequency	0.6
Structure
Chemical Formula	C₂₇H₃₇F₃N₆O₁₈P₃S₂+
Molecular Mass	947.0765
SMILES	CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2OC([n+]3cccc(C(=O)O)c3)C(O)C2O)C(O)C1O
InChI Key	VZBRWRWVLOHVQA-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	pyridine nucleotides
Subclass	nicotinic acid nucleotides
Direct Parent	nicotinic acid nucleotides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alkyl fluorides alkylarylthioethers amino acids azacyclic compounds carboxylic acids dialkylthioethers heteroaromatic compounds hydrocarbon derivatives hydroxypyridines imidazoles imidolactams methylpyridines monoalkyl phosphates monocarboxylic acids and derivatives monosaccharides n-substituted imidazoles organic cations organic oxides organofluorides organopnictogen compounds oxacyclic compounds pentose phosphates purine ribonucleoside monophosphates purine ribonucleoside triphosphates purines and purine derivatives pyridine-3-carboxylic acids pyrimidines and pyrimidine derivatives secondary alcohols secondary alkylarylamines sulfenyl compounds tetrahydrofurans vinylogous amides
Substituents	pyridine carboxylic acid or derivatives carboxylic acid amino acid or derivatives pyridine-3-carboxylic acid purine ribonucleoside monophosphate monosaccharide pentose-5-phosphate imidazopyrimidine aryl thioether saccharide organonitrogen compound purine ribonucleoside triphosphate organoheterocyclic compound alcohol vinylogous amide sulfenyl compound azacycle alkyl fluoride dialkylthioether heteroaromatic compound secondary aliphatic/aromatic amine pyridine thioether monoalkyl phosphate pyridine carboxylic acid hydrocarbon derivative amine pentose phosphate amino acid alkylarylthioether organosulfur compound carboxylic acid derivative organohalogen compound pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound alkyl halide organic cation imidolactam azole n-substituted imidazole tetrahydrofuran organofluoride hydroxypyridine methylpyridine secondary amine nicotinic-acid-nucleotide oxacycle monocarboxylic acid or derivatives organic oxygen compound phosphoric acid ester secondary alcohol purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate organooxygen compound

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