DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 16:58:29 UTC
Update Date	2025-03-25 01:39:24 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02475569
Frequency	0.5
Structure
Chemical Formula	C₃₁H₅₀N₇O₁₆P₃S
Molecular Mass	901.2248
SMILES	CCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)C(=O)C(C)(O)CO[PH](C)(C)(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1CP(=O)(O)O
InChI Key	BMXVMABBGDDCST-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 n-acyl amines n-substituted imidazoles organic oxides organophosphorus compounds organopnictogen compounds oxacyclic compounds phosphonic acid esters primary amines purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary carboxylic acid amides sulfenyl compounds tertiary alcohols tetrahydrofurans thioesters thiolactones
Substituents	amino acid or derivatives imidazopyrimidine alpha-hydroxy ketone carbothioic s-ester ketone phosphonic acid ester 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 tertiary alcohol phosphoric acid ester acyloin secondary alcohol purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate

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