DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 02:40:09 UTC
Update Date	2025-03-21 21:54:54 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00438581
Frequency	4.1
Structure
Chemical Formula	C₃₁H₅₄N₇O₁₅P₃S
Molecular Mass	889.2611
SMILES	CCCC=CC=CC(=O)SCCNC(O)CCNC(C)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1CP(=O)(O)O
InChI Key	KEDUDLGQKWQQHA-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 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 sulfenyl compounds tetrahydrofurans thioesters thiolactones
Substituents	carbonyl group pentose phosphate amino acid or derivatives imidazopyrimidine organosulfur compound carboxylic acid derivative hemiaminal pyrimidine carbothioic s-ester organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound organopnictogen compound organophosphorus compound imidolactam fatty acyl thioester thiolactone organophosphonic acid derivative organoheterocyclic compound alkanolamine azole n-substituted imidazole alcohol secondary aliphatic amine thiocarboxylic acid or derivatives sulfenyl compound azacycle tetrahydrofuran thiocarboxylic acid ester heteroaromatic compound purine 3'-deoxyribonucleoside diphosphate secondary amine organic pyrophosphate oxacycle organic oxygen compound phosphoric acid ester monoalkyl phosphate secondary alcohol hydrocarbon derivative primary amine purine organic nitrogen compound organic phosphoric acid derivative amine alkyl phosphate organooxygen compound

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