53395228 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 12 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 8 -1 9 -1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 12 28 13 29 14 30 15 31 16 32 17 33 18 19 18 19 14 16 20 15 17 21 18 22 19 23 24 25 26 27 1 1 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 12 2 14 16 20 3 1 13 3 15 17 21 3 1 14 4 12 18 22 3 1 15 5 13 19 23 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 32 33 7.7331 4.269 11.1972 5.135 10.3312 2.5369 12.9292 6.8671 8.5991 6.001 9.4651 4.269 11.1972 5.135 10.3312 3.403 12.0632 6.001 9.4651 4.8059 10.6603 5.672 10.8681 3.0044 3.8015 11.6647 12.4617 3.732 11.7341 4.5981 10.8681 2 13.4662 0.25 1.25 1.25 -1.25 -1.25 0.25 0.25 -0.25 -0.25 1.25 1.25 0.25 0.25 -0.25 -0.25 -0.25 -0.25 0.25 0.25 0.56 0.56 -0.56 -0.56 -0.7249 -0.7249 -0.7249 -0.7249 1.56 1.56 -1.56 -1.56 -0.06 -0.06 3 3 3 3 12 13 14 15 2 3 4 5 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 95.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 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 00000371C0703C00000020000000000000000000000000000000000000000000000000000000001A00000800000814A080020008000002000800009008020000000000000000014000000110140000000040000520000100004200000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;2,3,4-trihydroxybutanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;2,3,4-trihydroxybutanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;2,3,4-trihydroxybutanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;2,3,4-trihydroxybutanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;2,3,4-tris(oxidanyl)butanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;2,3,4-trihydroxybutyrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C4H8O5.Mg/c2*5-1-2(6)3(7)4(8)9;/h2*2-3,5-7H,1H2,(H,8,9);/q;;+2/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YVJOHOWNFPQSPP-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.0437383 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H14MgO10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.50 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(C(C(=O)[O-])O)O)O.C(C(C(C(=O)[O-])O)O)O.[Mg+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(C(C(=O)[O-])O)O)O.C(C(C(C(=O)[O-])O)O)O.[Mg+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 202 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.0437383 19 4 0 4 0 0 0 0 3 -1