S-adenosyl-4-methylthio-2-oxobutanoate (PAMDB110058)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110058
Identification
Name: S-adenosyl-4-methylthio-2-oxobutanoate
Description:A sulfonium betaine that is the conjugate base of S-adenosyl-4-methylthio-2-oxobutanoic acid, arising from deprotonation of the carboxy group.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C15H19N5O6S
Average Molecular Weight: 397.4
Monoisotopic Molecular Weight: 398.1134290906
InChI Key: UOKVQQMBGVMXPU-CJPDYEHRSA-N
InChI: InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/t8-,10-,11-,14-,27?/m1/s1
CAS number: Not Available
IUPAC Name:4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfaniumyl]-2-oxobutanoate
Traditional IUPAC Name: Not Available
SMILES:C[S+](CCC(C([O-])=O)=O)CC1(OC(C(C1O)O)N3(C2(=NC=NC(=C2N=C3)N)))
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group.
Kingdom Organic compounds
Super ClassNucleosides, nucleotides, and analogues
Class 5'-deoxyribonucleosides
Sub Class5'-deoxy-5'-thionucleosides
Direct Parent 5'-deoxy-5'-thionucleosides
Alternative Parents
Substituents
  • 5'-deoxy-5'-thionucleoside
  • N-glycosyl compound
  • Glycosyl compound
  • 6-aminopurine
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Hydroxy fatty acid
  • Thia fatty acid
  • Aminopyrimidine
  • Alpha-keto acid
  • Keto acid
  • Monosaccharide
  • N-substituted imidazole
  • Pyrimidine
  • Fatty acyl
  • Imidolactam
  • Heteroaromatic compound
  • Oxolane
  • Imidazole
  • Azole
  • Carboxylic acid salt
  • Amino acid or derivatives
  • Amino acid
  • 1,2-diol
  • Secondary alcohol
  • Ketone
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Primary amine
  • Carbonyl group
  • Organic zwitterion
  • Organic salt
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Alcohol
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a small molecule (S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight397.406 g/molPubChem
XLogP3-0.2 PubChem
Hydrogen Bond Donor Count3 PubChem
Hydrogen Bond Acceptor Count10 PubChem
Rotatable Bond Count6 PubChem
Exact Mass397.106 g/molPubChem
Monoisotopic Mass397.106 g/molPubChem
Topological Polar Surface Area178 A^2PubChem
Heavy Atom Count27 PubChem
Formal Charge0 PubChem
Complexity565 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count4 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
ChEBI16490
ChemSpider4573603
IAF126043797
KEGGC04425
PubChem5459852