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 4.1869 9.6077 3.4617 9.1823 3.2112 3.7445 11.2116 10.432 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 1.5265 -1.6146 2.4363 -2.6975 0.2377 0.83 -1.8152 -1.6494 2.3074 -3.8989 -0.0638 -2.6744 3.8341 -1.5757 3 3 6 6 14 15 16 17 18 19 4 5 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 232 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703C00000008000000000000000000000102000000000000000000000000000000001A00000800000814A0800200080000060088008050000200080020200000000140004811101600000400400005E000070000C220000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxo-furan-2-olate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxo-2-furanolate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;5-[(1<I>S</I>)-1,2-dihydroxyethyl]-3-hydroxy-4-oxofuran-2-olate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxofuran-2-olate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;5-[(1S)-1,2-bis(oxidanyl)ethyl]-3-oxidanyl-4-oxidanylidene-furan-2-olate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-keto-furan-2-olate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 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 1.0.5 InChI iupac.org 2019.06.18 RHXPDRAHMJQEJT-DDZDWLNUSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.0111167 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H14CaO12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 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 2.1.5 OEChem openeye.com 2019.06.18 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 3.4.6.11 Cactvs xemistry.com 2019.06.18 220 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.0111167 25 4 2 2 0 0 0 0 3 -1