DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:30:41 UTC
Update Date	2025-03-25 00:43:10 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02134353
Frequency	0.6
Structure
Chemical Formula	C₃₁H₅₂N₇O₁₆P₃S
Molecular Mass	903.2404
SMILES	CCCCC=CC=CC(=O)SCCNC(O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1CP(=O)(O)O
InChI Key	KXIOKMNNADAOMB-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleotides
Subclass	purine deoxyribonucleotides
Direct Parent	purine 3'-deoxyribonucleoside diphosphates
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	amino acids and derivatives azacyclic compounds carbonyl compounds carbothioic s-esters carboxylic acids and derivatives dialkylamines fatty acyl thioesters hemiaminals heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monosaccharides n-acyl amines n-substituted imidazoles organic oxides organic phosphonic acids and derivatives organic pyrophosphates organophosphorus compounds organopnictogen compounds oxacyclic compounds pentose phosphates primary amines purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary carboxylic acid amides sulfenyl compounds tetrahydrofurans thioesters thiolactones
Substituents	amino acid or derivatives monosaccharide pentose-5-phosphate imidazopyrimidine hemiaminal carbothioic s-ester saccharide organonitrogen compound organophosphorus compound organophosphonic acid derivative organoheterocyclic compound alcohol secondary aliphatic amine sulfenyl compound azacycle thiocarboxylic acid ester heteroaromatic compound purine 3'-deoxyribonucleoside diphosphate organic pyrophosphate secondary carboxylic acid amide monoalkyl phosphate hydrocarbon derivative 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 alkanolamine azole n-substituted imidazole thiocarboxylic acid or derivatives tetrahydrofuran secondary amine 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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