(S)-4,5-dihydroxypentan-2,3-dione (PAMDB120320)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120320
Identification
Name: (S)-4,5-dihydroxypentan-2,3-dione
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 4,5-dihydroxy-2,3-pentanedione
  • DHPDDPD
Chemical Formula: C5H8O4
Average Molecular Weight: 132.116
Monoisotopic Molecular Weight: 132.04225
InChI Key: UYTRITJAZOPLCZ-BYPYZUCNSA-N
InChI:InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(C(C(CO)O)=O)=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as monosaccharides. These are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
Kingdom Organic compounds
Super ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct Parent Monosaccharides
Alternative Parents
Substituents
  • Monosaccharide
  • Beta-hydroxy ketone
  • Alpha-diketone
  • Acyloin
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • 1,2-diol
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • a small molecule (DIHYDROXYPENTANEDIONE)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight132.115 g/molPubChem
XLogP3-AA-1.7 PubChem
Hydrogen Bond Donor Count2 PubChem
Hydrogen Bond Acceptor Count4 PubChem
Rotatable Bond Count3 PubChem
Exact Mass132.042 g/molPubChem
Monoisotopic Mass132.042 g/molPubChem
Topological Polar Surface Area74.6 A^2PubChem
Heavy Atom Count9 PubChem
Formal Charge0 PubChem
Complexity129 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count1 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:
(S)-4,5-dihydroxypentan-2,3-dione → (2R,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one
(S)-4,5-dihydroxypentan-2,3-dione → (2S,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one
S-ribosyl-L-homocysteine → L-Homocysteine + (S)-4,5-dihydroxypentan-2,3-dione
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
BIGG1494230
CHEBI425228
PUBCHEM25200942
LIGAND-CPDC11838