DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 09:45:31 UTC
Update Date	2025-03-24 20:27:48 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01455085
Frequency	0.9
Structure
Chemical Formula	C₂₆H₃₈N₁₀O₂₁P₄S₂
Molecular Mass	1014.0605
SMILES	CSCCNc1nc(SCCC(=O)O)nc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O
InChI Key	ISWJMYHLPZWGQE-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleotides
Subclass	purine ribonucleotides
Direct Parent	purine ribonucleoside monophosphates
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alkylarylthioethers amino acids azacyclic compounds carbonyl compounds carboxylic acids dialkylthioethers heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monocarboxylic acids and derivatives monosaccharides n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds pentose phosphates primary amines purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary alkylarylamines sulfenyl compounds tetrahydrofurans
Substituents	carbonyl group carboxylic acid pentose phosphate amino acid or derivatives amino acid purine ribonucleoside monophosphate monosaccharide pentose-5-phosphate imidazopyrimidine alkylarylthioether organosulfur compound carboxylic acid derivative aryl thioether pyrimidine saccharide organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound organopnictogen compound imidolactam organoheterocyclic compound azole n-substituted imidazole alcohol sulfenyl compound azacycle tetrahydrofuran dialkylthioether heteroaromatic compound secondary amine secondary aliphatic/aromatic amine oxacycle monocarboxylic acid or derivatives organic oxygen compound phosphoric acid ester thioether monoalkyl phosphate secondary alcohol hydrocarbon derivative purine primary amine organic nitrogen compound organic phosphoric acid derivative amine alkyl phosphate organooxygen compound

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