DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 13:34:14 UTC
Update Date	2025-03-24 22:07:46 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02000680
Frequency	0.6
Structure
Chemical Formula	C₂₈H₄₁N₈O₁₆P₂S₂+
Molecular Mass	871.1552
SMILES	CSCCNc1nc(SCCC(N)C(=O)O)nc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC([n+]3cccc(C(N)=O)c3)C(O)C2O)C(O)C1O
InChI Key	LNXYGJFYOKRFNB-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	pyridine nucleotides
Subclass	pyridine nucleotides
Direct Parent	pyridine nucleotides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alkylarylthioethers alpha amino acids amino acids azacyclic compounds carbonyl compounds carboxylic acids dialkylthioethers fatty acyls heteroaromatic compounds hydrocarbon derivatives hydroxy fatty acids hydroxypyridines imidazoles imidolactams methylpyridines monoalkyl phosphates monoalkylamines monocarboxylic acids and derivatives monosaccharides n-substituted imidazoles nicotinamides organic cations organic oxides organic pyrophosphates organopnictogen compounds oxacyclic compounds pentose phosphates primary carboxylic acid amides purine ribonucleoside diphosphates purine ribonucleoside monophosphates purines and purine derivatives pyridinecarboxylic acids and derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary alkylarylamines sulfenyl compounds tetrahydrofurans thia fatty acids vinylogous amides
Substituents	pyridine carboxylic acid or derivatives carboxylic acid amino acid or derivatives purine ribonucleoside monophosphate nicotinamide monosaccharide pentose-5-phosphate alpha-amino acid or derivatives imidazopyrimidine aryl thioether saccharide purine ribonucleoside diphosphate organonitrogen compound alpha-amino acid hydroxy fatty acid organoheterocyclic compound pyridine nucleotide alcohol vinylogous amide sulfenyl compound azacycle dialkylthioether heteroaromatic compound organic pyrophosphate secondary aliphatic/aromatic amine pyridine thioether monoalkyl phosphate hydrocarbon derivative primary aliphatic amine amine primary carboxylic acid amide fatty acyl carbonyl group pentose phosphate amino acid alkylarylthioether organosulfur compound carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound organic cation imidolactam azole n-substituted imidazole tetrahydrofuran hydroxypyridine methylpyridine secondary amine carboxamide group oxacycle monocarboxylic acid or derivatives thia fatty acid organic oxygen compound phosphoric acid ester secondary alcohol purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate organooxygen compound

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