13144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 20 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 4 -1 5 -1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 8 22 9 23 12 13 12 13 11 12 14 10 13 15 16 17 18 19 20 21 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 8 2 11 12 14 3 1 9 3 10 13 15 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6.001 9.4651 2.5369 6.8671 5.135 7.7331 4.269 8.5991 3.403 3.403 8.5991 7.7331 4.269 8.5991 3.403 4.023 3.403 2.783 9.2191 8.5991 7.9791 10.0021 2 -0.25 -0.25 -0.25 0.25 0.25 -1.25 -1.25 0.25 0.25 1.25 1.25 -0.25 -0.25 -0.37 -0.37 1.25 1.87 1.25 1.25 1.87 1.25 0.06 0.06 3 3 8 9 2 3 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 53.5 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0603800000008000000000000000000000000000000000000000000000000000000001A00000800000814A080020208000002000800009008020000000000000000014000000110000000000000000000000100000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;2-hydroxypropanoate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;2-hydroxypropanoate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;2-hydroxypropanoate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;2-oxidanylpropanoate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;lactate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 MKJXYGKVIBWPFZ-UHFFFAOYSA-L Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 218.010329 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C6H10CaO6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 218.218 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2] 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 2012.11.26 218.010329 13 2 0 2 0 0 0 0 3 1