13828959 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 20 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 -1 5 -1 2 2 3 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 30 19 31 16 17 16 17 18 19 12 26 27 13 28 29 14 16 20 15 17 21 18 22 23 19 24 25 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 10 14 16 20 3 1 13 11 15 17 21 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 21 22 23 24 25 26 27 28 29 30 31 7.7331 2.5369 12.9292 6.8671 8.5991 6.001 9.4651 3.403 12.0632 5.135 10.3312 5.135 10.3312 4.269 11.1972 6.001 9.4651 3.403 12.0632 5.672 10.8681 4.6675 3.8705 11.5957 10.7987 4.5981 5.672 10.8681 9.7942 2 13.4662 0.405 0.405 0.405 -0.095 -0.095 1.405 1.405 -1.095 -1.095 -1.095 -1.095 -0.095 -0.095 0.405 0.405 0.405 0.405 -0.095 -0.095 -0.405 -0.405 0.8799 0.8799 0.8799 0.8799 -1.405 -1.405 -1.405 -1.405 0.095 0.095 3 3 12 13 10 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 127 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733C00000008000000000000000000000000000000000000000000000000000000001E00100800000828C180040008004002000800009008000000000000000000818000000200180000000040000610000000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-amino-4-hydroxy-4-oxo-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-amino-4-hydroxy-4-oxobutanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-amino-4-hydroxy-4-oxobutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-amino-4-hydroxy-4-oxobutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-azanyl-4-oxidanyl-4-oxidanylidene-butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-amino-4-hydroxy-4-keto-butyrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C4H7NO4.Ca/c2*5-2(4(8)9)1-3(6)7;/h2*2H,1,5H2,(H,6,7)(H,8,9);/q;;+2/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VAFAEQCKZBKRLZ-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.0219562 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H12CaN2O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(=O)[O-])N)C(=O)O.C(C(C(=O)[O-])N)C(=O)O.[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(=O)[O-])N)C(=O)O.C(C(C(=O)[O-])N)C(=O)O.[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 207 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.0219562 19 2 0 2 0 0 0 0 3 -1