167659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 20 8 8 8 8 8 6 6 6 6 1 1 1 1 1 2 3 -1 5 -1 2 2 3 4 5 6 7 7 7 8 8 8 7 14 9 9 10 10 8 9 11 10 12 13 1 1 1 2 1 2 1 1 1 1 1 1 7 2 8 9 11 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 5.1821 2.1828 4.2812 2.5984 5.4047 5.215 3.1577 3.7812 3.3802 4.7812 2.7193 3.9191 3.2226 2 -1.0171 0.1803 -1.451 -1.6406 -0.0422 1.6406 -0.0422 0.7396 -1.0171 0.7396 -0.4806 1.3441 1.0086 0.7728 3 7 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180603800000008000000000000000000000000000000000000000000000000000000001A00000800000814A080020008000002000800009008020000000000000000014000000110140000000040000520000100004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-hydroxybutanedioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-hydroxybutanedioate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-hydroxybutanedioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-hydroxybutanedioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-oxidanylbutanedioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-hydroxysuccinate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H6O5.Ca/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+2/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OLOZVPHKXALCRI-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 171.9684641 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H4CaO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 172.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(=O)[O-])O)C(=O)[O-].[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(=O)[O-])O)C(=O)[O-].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 171.9684641 10 1 0 1 0 0 0 0 2 -1