DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 16:46:17 UTC
Update Date	2025-03-25 01:34:05 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02446931
Frequency	0.5
Structure
Chemical Formula	C₄₀H₅₉N₁₂O₁₉P₃S
Molecular Mass	1136.2953
SMILES	CCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1CP(=O)(O)O
InChI Key	SIYDJYGUVUVYPC-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	azacyclic compounds beta amino acids and derivatives carbonyl compounds carbothioic s-esters carboxylic acids and derivatives dialkyl phosphates fatty acyl thioesters 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 purine ribonucleoside diphosphates 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 imidazopyrimidine carbothioic s-ester saccharide purine ribonucleoside diphosphate organonitrogen compound organophosphorus compound organophosphonic acid derivative organoheterocyclic compound alcohol 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 azole n-substituted imidazole thiocarboxylic acid or derivatives tetrahydrofuran carboxamide group n-acyl-amine beta amino acid or derivatives oxacycle dialkyl phosphate organic oxygen compound phosphoric acid ester secondary alcohol purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate organooxygen compound

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