71587863 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 12 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 -1 6 -1 2 2 3 3 4 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 24 11 25 14 14 15 15 26 27 28 29 12 14 16 13 15 17 18 19 20 21 22 23 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 2 12 14 16 1 1 11 3 13 15 17 1 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 4.001 0.5369 7.4651 3.135 2.269 4.8671 5.7331 4.001 4.001 1.403 6.5991 1.403 6.5991 2.269 5.7331 1.403 6.5991 2.023 1.403 0.783 7.2191 6.5991 5.9791 0 8.0021 4.538 3.4641 4.538 3.4641 1 1 1 1.5 0 1.5 0 5.12 7.62 1.5 1.5 2.5 2.5 1 1 0.88 0.88 2.5 3.12 2.5 2.5 3.12 2.5 1.31 1.31 5.43 5.43 7.93 7.93 5 6 10 11 2 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53.5 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603C00000020000000000000000000000000000000000000000000000000000000001A00000800000814A080020208000002000800009008020000000000000000014000000110000000000000000000000100000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(2S)-2-hydroxypropanoate;dihydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(2S)-2-hydroxypropanoate;dihydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(2<I>S</I>)-2-hydroxypropanoate;dihydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(2S)-2-hydroxypropanoate;dihydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(2S)-2-oxidanylpropanoate;dihydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(2S)-2-hydroxypropionate;dihydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C3H6O3.Mg.2H2O/c2*1-2(4)3(5)6;;;/h2*2,4H,1H3,(H,5,6);;2*1H2/q;;+2;;/p-2/t2*2-;;;/m00.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KSHMINBVGAHXNS-PXYKVGKMSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.0539091 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H14MgO8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.48 ReferenceStandardization Structure 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 Bypass - this structure was created from CID 71587863 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(=O)[O-])O.CC(C(=O)[O-])O.O.O.[Mg+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H](C(=O)[O-])O.C[C@@H](C(=O)[O-])O.O.O.[Mg+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 123 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.0539091 15 2 2 0 0 0 0 0 5 -1