DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 11:01:32 UTC
Update Date	2025-03-24 20:59:50 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01637345
Frequency	0.8
Structure
Chemical Formula	C₃₁H₄₄N₁₂O₂₉P₆
Molecular Mass	1234.0763
SMILES	NC(=O)C1=CN(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)C=CC1
InChI Key	KIXGHSIXVZOMNL-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleotides
Subclass	purine ribonucleotides
Direct Parent	purine ribonucleoside monophosphates
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	amino acids and derivatives azacyclic compounds carbonyl compounds carboxylic acids and derivatives dihydropyridines enamines heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monosaccharides n-substituted imidazoles n-substituted nicotinamides nicotinamide nucleotides organic oxides organopnictogen compounds oxacyclic compounds pentose phosphates primary amines primary carboxylic acid amides purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols tetrahydrofurans vinylogous amides
Substituents	primary carboxylic acid amide carbonyl group pentose phosphate amino acid or derivatives purine ribonucleoside monophosphate nicotinamide monosaccharide pentose-5-phosphate nicotinamide-nucleotide imidazopyrimidine carboxylic acid derivative pyrimidine saccharide organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound organopnictogen compound dihydropyridine imidolactam organoheterocyclic compound azole n-substituted imidazole alcohol vinylogous amide azacycle tetrahydrofuran heteroaromatic compound carboxamide group n-substituted nicotinamide oxacycle organic oxygen compound phosphoric acid ester monoalkyl phosphate secondary alcohol hydrocarbon derivative purine primary amine organic nitrogen compound organic phosphoric acid derivative amine alkyl phosphate organooxygen compound enamine

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