DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 05:24:17 UTC
Update Date	2025-03-24 14:18:46 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00829125
Frequency	1.8
Structure
Chemical Formula	C₂₇H₄₀N₁₁O₁₈P₃S₂
Molecular Mass	963.1207
SMILES	CSCCNc1nc(SCCC(N)C(=O)O)nc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O
InChI Key	LJQMOPVFIYUDOZ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleotides
Subclass	purine ribonucleotides
Direct Parent	purine ribonucleoside triphosphates
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 imidazoles imidolactams monoalkyl phosphates monoalkylamines monocarboxylic acids and derivatives monosaccharides n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds pentose phosphates purine ribonucleoside monophosphates purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary alkylarylamines sulfenyl compounds tetrahydrofurans thia fatty acids
Substituents	carboxylic acid amino acid or derivatives purine ribonucleoside monophosphate monosaccharide pentose-5-phosphate alpha-amino acid or derivatives imidazopyrimidine aryl thioether saccharide organonitrogen compound alpha-amino acid hydroxy fatty acid purine ribonucleoside triphosphate organoheterocyclic compound alcohol sulfenyl compound azacycle dialkylthioether heteroaromatic compound secondary aliphatic/aromatic amine thioether monoalkyl phosphate hydrocarbon derivative primary aliphatic amine primary amine amine fatty acyl carbonyl group pentose phosphate amino acid alkylarylthioether organosulfur compound carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound imidolactam azole n-substituted imidazole tetrahydrofuran secondary amine 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

Showing information for DMID00829125