DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 16:21:52 UTC
Update Date	2025-03-25 01:24:19 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02389550
Frequency	0.5
Structure
Chemical Formula	C₂₉H₄₆N₇O₁₇P₃S
Molecular Mass	889.1884
SMILES	CCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1CC(O)C(n2cnc3c(=O)[nH]c(N)nc32)O1
InChI Key	YIBYDRCIOGDACU-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 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 primary amines purines and purine derivatives pyrimidones secondary alcohols secondary carboxylic acid amides sulfenyl compounds tetrahydrofurans thioesters thiolactones vinylogous amides
Substituents	lactam amino acid or derivatives imidazopyrimidine carbothioic s-ester organonitrogen compound organoheterocyclic compound alcohol vinylogous amide sulfenyl compound azacycle thiocarboxylic acid ester heteroaromatic compound secondary carboxylic acid amide monoalkyl phosphate hypoxanthine hydrocarbon derivative primary amine 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 phosphoric acid ester secondary alcohol purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate

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