22988 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 25 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 12 -1 14 -1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 16 40 17 41 18 42 19 43 20 44 21 45 22 46 23 47 24 48 25 49 26 26 27 27 18 20 28 19 21 29 22 30 23 31 24 32 25 33 26 34 27 35 36 37 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 2 18 20 28 1 1 17 3 19 21 29 1 1 18 4 16 22 30 1 1 19 5 17 23 31 1 1 20 6 16 24 32 1 1 21 7 17 25 33 1 1 22 8 26 18 34 2 1 23 9 27 19 35 2 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 9.4651 5.135 13.7953 6.001 12.9292 4.269 14.6613 6.8671 12.0632 2.5369 16.3933 8.5991 7.7331 10.3312 11.1972 5.135 13.7953 6.001 12.9292 4.269 14.6613 6.8671 12.0632 3.403 15.5273 7.7331 11.1972 5.672 14.3322 6.538 12.3923 4.8059 14.1244 6.3301 12.6002 3.8015 3.0044 15.9258 15.1288 4.5981 14.3322 5.4641 13.4662 3.732 15.1982 7.404 12.6002 2 16.9303 -0.25 1.25 1.25 -1.25 -1.25 -1.25 -1.25 1.25 1.25 -0.25 -0.25 0.25 -1.25 0.25 -1.25 0.25 0.25 -0.25 -0.25 -0.25 -0.25 0.25 0.25 0.25 0.25 -0.25 -0.25 0.56 0.56 -0.56 -0.56 -0.56 -0.56 0.56 0.56 0.7249 0.7249 0.7249 0.7249 1.56 1.56 -1.56 -1.56 -1.56 -1.56 1.56 1.56 0.06 0.06 5 6 5 6 6 5 5 6 16 17 18 19 20 21 22 23 2 3 4 5 6 7 8 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 165 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703C00000000400000000000000000000000000000000000000000000000000000001A00000800000814A08002000800000200080000900802000000000000000001400000011016000000004000052000010001CA6C044000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 manganous;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 manganese(2+);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 manganese(2+);(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-2,3,4,5,6-pentahydroxyhexanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 manganese(2+);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 manganese(2+);(2R,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 manganous;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C6H12O7.Mn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OXHQNTSSPHKCPB-IYEMJOQQSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.038998 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H22MnO14 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Mn+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Mn+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 283 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.038998 27 8 8 0 0 0 0 0 3 -1