DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 09:09:04 UTC
Update Date	2025-03-24 20:11:33 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01369059
Frequency	1.0
Structure
Chemical Formula	C₃₁H₅₂N₇O₁₅P₃S
Molecular Mass	887.2455
SMILES	CCCC=CC=CC(=O)SCCNC(C)CCNC(O)C(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1CP(=O)(O)O
InChI Key	IMBXBBKSLXVVGV-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	alkanolamines alpha-hydroxy ketones amino acids and derivatives azacyclic compounds carbothioic s-esters carboxylic acids and derivatives dialkylamines fatty acyl thioesters heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monosaccharides 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	amino acid or derivatives monosaccharide pentose-5-phosphate imidazopyrimidine alpha-hydroxy ketone carbothioic s-ester ketone saccharide organonitrogen compound organophosphorus compound organophosphonic acid derivative organoheterocyclic compound alcohol secondary aliphatic amine sulfenyl compound azacycle thiocarboxylic acid ester heteroaromatic compound purine 3'-deoxyribonucleoside diphosphate organic pyrophosphate monoalkyl phosphate hydrocarbon derivative primary amine amine carbonyl group pentose phosphate organosulfur compound carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound imidolactam fatty acyl thioester thiolactone alkanolamine azole n-substituted imidazole thiocarboxylic acid or derivatives tetrahydrofuran secondary amine oxacycle organic oxygen compound phosphoric acid ester secondary alcohol purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate organooxygen compound

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