DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:13:12 UTC
Update Date	2025-03-25 00:36:56 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02093329
Frequency	0.6
Structure
Chemical Formula	C₃₅H₄₉N₉O₂₀P₃S+
Molecular Mass	1040.2022
SMILES	CCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)c1cc(C(N)=O)c[n+](C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(OP(=O)(O)O)C3O)C(O)C2O)c1
InChI Key	VCXKQLTUBBBDQT-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	pyridine nucleotides
Subclass	pyridine nucleotides
Direct Parent	pyridine nucleotides
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 hydroxypyridines imidazoles imidolactams methylpyridines monoalkyl phosphates monosaccharides n-substituted imidazoles nicotinamides organic cations organic oxides organic pyrophosphates organopnictogen compounds oxacyclic compounds pentose phosphates polyhalopyridines primary amines primary carboxylic acid amides purine ribonucleoside 2',5'-bisphosphates purine ribonucleoside diphosphates purines and purine derivatives pyridinecarboxylic acids and derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary carboxylic acid amides sulfenyl compounds tetrahydrofurans thioesters thiolactones vinylogous amides
Substituents	pyridine carboxylic acid or derivatives amino acid or derivatives nicotinamide monosaccharide pentose-5-phosphate imidazopyrimidine carbothioic s-ester saccharide purine ribonucleoside diphosphate purine ribonucleoside 2',5'-bisphosphate organonitrogen compound organoheterocyclic compound pyridine nucleotide alcohol vinylogous amide sulfenyl compound azacycle thiocarboxylic acid ester heteroaromatic compound organic pyrophosphate secondary carboxylic acid amide pyridine monoalkyl phosphate hydrocarbon derivative primary amine amine primary carboxylic acid amide carbonyl group pentose phosphate polyhalopyridine organosulfur compound carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound organic cation imidolactam fatty acyl thioester thiolactone azole n-substituted imidazole thiocarboxylic acid or derivatives tetrahydrofuran hydroxypyridine methylpyridine carboxamide group beta amino acid or derivatives 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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