9855836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 11 8 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 2 1 5 -1 6 -1 3 3 4 4 5 6 7 8 9 9 9 10 10 9 15 10 16 11 12 11 12 10 11 13 12 14 1 1 1 1 1 1 2 2 1 1 1 1 1 9 3 10 11 13 3 1 10 4 9 12 14 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2 8.0622 4.5981 5.4641 2.866 7.1962 3.732 6.3301 4.5981 5.4641 3.732 6.3301 5.3342 6.2002 4.0611 6.001 0.25 -0.25 -1.25 1.25 -0.25 0.25 1.25 -1.25 -0.25 0.25 0.25 -0.25 -0.675 0.675 -1.56 1.56 3 3 9 10 13 14 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 123 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 2 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 0000037180603820004000000000000000000000000000000000000000000000000000000000001A00000800000814A080020008000002000800009008020000000000000000014000000110140000000040000520000100004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 potassium;sodium;2,3-dihydroxybutanedioate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 potassium;sodium;2,3-dihydroxybutanedioate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 potassium;sodium;2,3-dihydroxybutanedioate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 potassium;sodium;2,3-bis(oxidanyl)butanedioate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 potassium;sodium;tartrate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C4H6O6.K.Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 LJCNRYVRMXRIQR-UHFFFAOYSA-L Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 209.954264 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C4H4KNaO6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 210.159029 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(C(=O)[O-])O)(C(=O)[O-])O.[Na+].[K+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(C(=O)[O-])O)(C(=O)[O-])O.[Na+].[K+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 121 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 209.954264 12 2 0 2 0 0 0 0 3 1