DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:12:29 UTC
Update Date	2025-03-25 00:58:18 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02229847
Frequency	0.5
Structure
Chemical Formula	C₂₈H₄₂N₇O₉PS
Molecular Mass	683.2502
SMILES	CCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)C(C)(C)COP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)CC1O
InChI Key	DQXDHPJHGCEREC-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbohydrates and carbohydrate conjugates
Direct Parent	pentose phosphates
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	azacyclic compounds beta amino acids and derivatives carbonyl compounds carbothioic s-esters carboxylic acids and derivatives dialkyl phosphates fatty acyl thioesters heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monosaccharides n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds primary amines purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols 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 imidolactam fatty acyl thioester thiolactone organoheterocyclic compound azole n-substituted imidazole alcohol thiocarboxylic acid or derivatives sulfenyl compound azacycle tetrahydrofuran thiocarboxylic acid ester heteroaromatic compound carboxamide group beta amino acid or derivatives oxacycle secondary carboxylic acid amide dialkyl phosphate phosphoric acid ester secondary alcohol hydrocarbon derivative primary amine purine organic nitrogen compound organic phosphoric acid derivative amine alkyl phosphate

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