DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 05:59:15 UTC
Update Date	2025-03-24 16:36:00 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00912531
Frequency	1.6
Structure
Chemical Formula	C₂₈H₄₃N₇O₂₀P₄S
Molecular Mass	953.1234
SMILES	CCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)C(=O)C(O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1CP(=O)(O)O
InChI Key	LKIIGIKKCUQTPS-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	acyloins alpha-hydroxy ketones azacyclic compounds beta amino acids and derivatives carbothioic s-esters carboxylic acids and derivatives fatty acyl thioesters heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monosaccharides n-acyl amines n-substituted imidazoles organic oxides organic phosphonic acids and derivatives organophosphorus compounds 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	amino acid or derivatives pentose-5-phosphate imidazopyrimidine alpha-hydroxy ketone carbothioic s-ester ketone organonitrogen compound organophosphorus compound organophosphonic acid derivative organoheterocyclic compound alcohol sulfenyl compound azacycle thiocarboxylic acid ester heteroaromatic compound secondary carboxylic acid amide monoalkyl phosphate hydrocarbon derivative primary amine amine fatty acyl carbonyl group pentose phosphate fatty amide organosulfur compound carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound imidolactam 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 acyloin secondary alcohol purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate

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