189190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 20 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 -1 7 -1 2 2 3 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 9 19 12 12 13 20 13 14 14 10 11 12 13 15 16 14 17 18 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 9 2 10 11 12 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 6.1136 3.022 5.3318 3.7334 2.0463 3.7735 6.1136 5.5543 3.923 3.022 4.3569 4.3569 2.9473 5.3318 2.4051 2.8541 4.3569 3.7524 2.5098 2 -0.9002 -0.8341 -1.5237 -2.083 1.4648 1.5942 0.0998 1.6982 -0.4002 0.0337 0.5008 -1.3012 1.0309 0.7233 0.0954 -0.5632 1.1208 0.6387 -0.4848 2.083 3 9 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 234 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180603800000008000000000000000000000000000000000000000000000000000000001A00000800000C44808000000800000200080000900802000000000000000001400000010016000000004000052000010000CB26000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-(carboxymethyl)-2-hydroxy-butanedioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-(carboxymethyl)-2-hydroxybutanedioate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-(carboxymethyl)-2-hydroxybutanedioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-(carboxymethyl)-2-hydroxybutanedioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-(2-hydroxy-2-oxoethyl)-2-oxidanyl-butanedioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-(carboxymethyl)-2-hydroxy-succinate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H8O7.Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+2/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PFKGDYCESFRMAP-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.9739434 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H6CaO7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 230.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.9739434 14 1 0 1 0 0 0 0 2 1