DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:16:03 UTC
Update Date	2025-03-25 00:37:57 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02099983
Frequency	0.6
Structure
Chemical Formula	C₂₉H₄₇N₇O₁₈P₄S
Molecular Mass	937.1649
SMILES	CCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(OP(=O)(O)O)C1CP(=O)(O)O
InChI Key	YRMISXGWTKYPJD-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleotides
Subclass	purine deoxyribonucleotides
Direct Parent	purine deoxyribonucleoside 2',5'-bisphosphates
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	azacyclic compounds beta amino acids and derivatives carbonyl compounds carbothioic s-esters carboxylic acids and derivatives fatty acyl thioesters 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 purine 3'-deoxyribonucleoside diphosphates purines and purine derivatives pyrimidines and pyrimidine derivatives secondary carboxylic acid amides sulfenyl compounds tetrahydrofurans thioesters thiolactones
Substituents	carbonyl group pentose phosphate amino acid or derivatives imidazopyrimidine organosulfur compound carboxylic acid derivative 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 azole n-substituted imidazole purine deoxyribonucleoside 2',5'-bisphosphate thiocarboxylic acid or derivatives sulfenyl compound azacycle tetrahydrofuran thiocarboxylic acid ester heteroaromatic compound purine 3'-deoxyribonucleoside diphosphate carboxamide group beta amino acid or derivatives organic pyrophosphate oxacycle secondary carboxylic acid amide organic oxygen compound phosphoric acid ester monoalkyl phosphate hydrocarbon derivative purine primary amine organic nitrogen compound organic phosphoric acid derivative amine alkyl phosphate organooxygen compound

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