9290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 20 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 12 -1 14 -1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 16 40 17 41 18 42 19 43 20 44 21 45 22 46 23 47 24 48 25 49 26 26 27 27 18 20 28 19 21 29 22 30 23 31 24 32 25 33 26 34 27 35 36 37 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 2 18 20 28 1 1 17 3 19 21 29 1 1 18 4 16 22 30 1 1 19 5 17 23 31 1 1 20 6 16 24 32 1 1 21 7 17 25 33 1 1 22 8 26 18 34 2 1 23 9 27 19 35 2 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 9.4651 5.135 13.7953 6.001 12.9292 4.269 14.6613 6.8671 12.0632 2.5369 16.3933 8.5991 7.7331 10.3312 11.1972 5.135 13.7953 6.001 12.9292 4.269 14.6613 6.8671 12.0632 3.403 15.5273 7.7331 11.1972 5.672 14.3322 6.538 12.3923 4.8059 14.1244 6.3301 12.6002 3.8015 3.0044 15.9258 15.1288 4.5981 14.3322 5.4641 12.3923 3.732 15.1982 6.3301 11.5263 2 16.9303 -0.25 1.25 1.25 -1.25 -1.25 -1.25 -1.25 1.25 1.25 -0.25 -0.25 0.25 -1.25 0.25 -1.25 0.25 0.25 -0.25 -0.25 -0.25 -0.25 0.25 0.25 0.25 0.25 -0.25 -0.25 0.56 0.56 -0.56 -0.56 -0.56 -0.56 0.56 0.56 0.7249 0.7249 0.7249 0.7249 1.56 1.56 -1.56 -1.56 -1.56 -1.56 1.56 1.56 0.06 0.06 5 6 5 6 6 5 5 6 16 17 18 19 20 21 22 23 2 3 4 5 6 7 8 9 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 165 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 10 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371E0703C00000008000000000000000000000000000000000000000000000000000000001A00000800000814A08002000800000200080000900802000000000000000001400000011016000000004000052000010001CA6C044000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/2C6H12O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 NEEHYRZPVYRGPP-IYEMJOQQSA-L Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 430.063546 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C12H22CaO14 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 430.37268 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Ca+2] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 283 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 430.063546 27 8 8 0 0 0 0 0 3 1