DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 17:27:44 UTC
Update Date	2025-03-25 01:51:53 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02543531
Frequency	0.5
Structure
Chemical Formula	C₂₇H₄₃N₈O₁₇P₃S
Molecular Mass	876.168
SMILES	CCCC=CC=CC(=O)SCCNC(=O)C(N)CCNC(=O)C(O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChI Key	WQLRGLWZZGSTRN-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	alpha amino acid amides alpha amino acids azacyclic compounds carbonyl compounds carbothioic s-esters carboxylic acids and derivatives fatty acyl thioesters heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monoalkylamines monosaccharides n-acyl amines 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 carboxylic acid amides sulfenyl compounds tetrahydrofurans thioesters thiolactones
Substituents	amino acid or derivatives purine ribonucleoside monophosphate monosaccharide pentose-5-phosphate alpha-amino acid or derivatives imidazopyrimidine carbothioic s-ester saccharide organonitrogen compound alpha-amino acid purine ribonucleoside triphosphate organoheterocyclic compound alcohol sulfenyl compound alpha-amino acid amide azacycle thiocarboxylic acid ester heteroaromatic compound secondary carboxylic acid amide monoalkyl phosphate hydrocarbon derivative primary aliphatic amine primary amine amine fatty acyl carbonyl group pentose phosphate fatty amide organosulfur compound carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound imidolactam fatty acyl thioester thiolactone azole n-substituted imidazole thiocarboxylic acid or derivatives tetrahydrofuran carboxamide group n-acyl-amine 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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