21967 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 20 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 2 12 -1 13 -1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 23 14 24 15 25 16 34 17 35 20 36 21 37 18 19 22 38 23 39 24 25 16 18 26 17 19 27 20 28 21 29 22 23 30 31 32 33 24 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 14 2 16 18 26 3 1 15 3 17 19 27 3 1 16 4 20 14 28 2 1 17 5 21 15 29 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 7.0609 5.0929 9.1334 2.5896 9.5641 2.1738 11.4662 4.0051 7.644 6.1807 6.5562 6.853 8.0119 4.2839 9.0288 3.3328 9.772 4.5929 8.0507 3.1249 10.723 5.5929 7.5507 5.9019 8.2198 4.1509 9.8224 3.4617 9.1823 3.7445 3.2112 10.432 11.2116 2 10.0248 2.0449 12.0558 6.7973 6.1918 -0.8517 -1.551 0.8422 -2.4989 3.484 -0.5426 2.866 -3.8989 2.9582 -3.8989 1.0741 -1.8298 -0.5426 -2.1388 1.8368 -1.8298 2.5059 -3.0899 2.0447 -0.8517 2.1969 -3.0899 1.1786 -2.1388 0.4355 -1.2993 1.5321 -2.4363 2.6975 -0.83 -0.2377 1.6494 1.8152 -2.3074 3.8989 0.0638 2.6744 -3.8341 1.5757 3 3 5 5 14 15 16 17 26 27 4 5 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 232 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 6 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0703C00000008000000000000000000000102000000000000000000000000000000001A00000800000814A0800200080000060088008050000200080020200000000140004811101600000400400005E000070000C220000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxo-furan-2-olate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxo-2-furanolate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxofuran-2-olate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;5-[(1S)-1,2-bis(oxidanyl)ethyl]-3-oxidanyl-4-oxidanylidene-furan-2-olate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-keto-furan-2-olate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-8,10-11H,1H2;/q;;+2/p-2/t2*2-,5?;/m00./s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 RHXPDRAHMJQEJT-DDZDWLNUSA-L Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 390.011117 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C12H14CaO12 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 390.31036 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(C1C(=O)C(=C(O1)[O-])O)O)O.C(C(C1C(=O)C(=C(O1)[O-])O)O)O.[Ca+2] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C([C@@H](C1C(=O)C(=C(O1)[O-])O)O)O.C([C@@H](C1C(=O)C(=C(O1)[O-])O)O)O.[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 220 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 390.011117 25 4 2 2 0 0 0 0 3 10