DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:48:35 UTC
Update Date	2025-03-25 01:11:33 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02312561
Frequency	0.5
Structure
Chemical Formula	C₂₇H₄₀N₇O₁₉P₃S
Molecular Mass	891.1313
SMILES	CCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)C(O)C1O
InChI Key	YQVNCEHPJLHRIO-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	1,3-dicarbonyl compounds acyloins alpha-hydroxy ketones azacyclic compounds beta amino acids and derivatives carbothioic s-esters carboxylic acids and derivatives fatty acyl thioesters heteroaromatic compounds hydrocarbon derivatives hypoxanthines imidazoles lactams monoalkyl phosphates monosaccharides n-acyl amines n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds pentose phosphates primary amines purine ribonucleoside monophosphates purines and purine derivatives pyrimidones secondary alcohols secondary carboxylic acid amides sulfenyl compounds tetrahydrofurans thioesters thiolactones vinylogous amides
Substituents	lactam amino acid or derivatives purine ribonucleoside monophosphate monosaccharide pentose-5-phosphate imidazopyrimidine alpha-hydroxy ketone carbothioic s-ester ketone saccharide organonitrogen compound purine ribonucleoside triphosphate organoheterocyclic compound alcohol vinylogous amide sulfenyl compound azacycle thiocarboxylic acid ester heteroaromatic compound secondary carboxylic acid amide monoalkyl phosphate hypoxanthine hydrocarbon derivative primary amine 1,3-dicarbonyl compound amine fatty acyl carbonyl group pentose phosphate fatty amide pyrimidone organosulfur compound carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound fatty acyl thioester thiolactone azole n-substituted imidazole thiocarboxylic acid or derivatives tetrahydrofuran carboxamide group n-acyl-amine beta amino acid or derivatives oxacycle organic oxygen compound phosphoric acid ester acyloin secondary alcohol purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate organooxygen compound

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