21297009 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 25 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 -1 3 -1 2 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 22 23 23 23 23 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 29 32 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 38 39 40 40 40 41 41 41 30 31 30 31 8 10 42 43 9 11 44 45 12 46 47 13 48 49 14 50 51 15 52 53 16 54 55 17 56 57 18 58 59 19 60 61 20 62 63 21 64 65 30 66 67 31 68 69 24 70 25 71 26 28 72 73 27 29 74 75 32 76 33 77 34 78 79 35 80 81 36 82 83 37 84 85 38 86 87 39 88 89 40 90 91 41 92 93 38 94 39 95 96 97 98 99 100 101 102 103 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 20 16 70 24 76 32 2 1 21 17 71 25 77 33 2 1 36 28 94 38 96 32 2 1 37 29 95 39 97 33 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 18.4545 19.3205 17.5885 20.1865 16.7224 23.6506 13.2583 24.5167 12.3923 22.7846 14.1244 25.3827 11.5263 21.9186 14.9904 26.2487 10.6603 21.0526 15.8564 27.1147 9.7942 32.3109 4.5981 27.9808 8.9282 33.1769 3.732 31.4449 5.4641 20.1865 16.7224 28.8468 8.0622 34.0429 2.866 30.5788 6.3301 29.7128 7.1962 34.909 2 23.2521 24.0492 12.8598 13.6569 24.9152 24.1181 12.7908 11.9938 23.1831 22.3861 14.5229 13.7258 24.9842 25.7812 11.1278 11.9248 21.5201 22.3171 14.5919 15.3889 26.6472 25.8502 11.0588 10.2617 21.4511 20.654 16.2549 15.4579 27.1147 9.7942 31.9124 32.7094 4.1996 4.9966 27.9808 8.9282 33.5754 32.7784 4.1306 3.3335 31.8434 31.0463 5.8626 5.0656 28.4483 29.2453 7.6636 8.4607 33.6444 34.4415 2.4675 3.2646 30.5788 6.3301 29.7128 7.1962 35.219 35.4459 34.599 2.31 1.4631 1.69 -0.06 0.44 0.44 -1.06 -1.06 -0.06 -0.06 0.44 0.44 0.44 0.44 -0.06 -0.06 -0.06 -0.06 0.44 0.44 0.44 0.44 -0.06 -0.06 -0.06 -0.06 0.44 0.44 0.44 0.44 0.44 0.44 -0.06 -0.06 -0.06 -0.06 -0.06 -0.06 -0.06 -0.06 0.44 0.44 0.44 0.44 -0.5349 -0.5349 -0.5349 -0.5349 0.9149 0.9149 0.9149 0.9149 0.9149 0.9149 0.9149 0.9149 -0.5349 -0.5349 -0.5349 -0.5349 -0.5349 -0.5349 -0.5349 -0.5349 0.9149 0.9149 0.9149 0.9149 0.9149 0.9149 0.9149 0.9149 -0.68 -0.68 -0.5349 -0.5349 -0.5349 -0.5349 1.06 1.06 0.9149 0.9149 0.9149 0.9149 0.9149 0.9149 0.9149 0.9149 -0.5349 -0.5349 -0.5349 -0.5349 -0.5349 -0.5349 -0.5349 -0.5349 -0.68 -0.68 1.06 1.06 -0.0969 0.75 0.9769 0.9769 0.75 -0.0969 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 261 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3800000000400000000000000000000000000000000000000000000000000000001A00000000000800808000020800000000880020D2080000000020000008080100000800001200010000000004800008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 manganous;(9E,12E)-octadeca-9,12-dienoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 manganese(2+);(9E,12E)-octadeca-9,12-dienoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 manganese(2+);(9<I>E</I>,12<I>E</I>)-octadeca-9,12-dienoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 manganese(2+);(9E,12E)-octadeca-9,12-dienoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 manganese(2+);(9E,12E)-octadeca-9,12-dienoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 manganous;(9E,12E)-octadeca-9,12-dienoate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C18H32O2.Mn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*7-6+,10-9+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SEAWWISVQGCBOW-QHZHXWOHSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 613.402853 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H62MnO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 613.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC=CCCCCCCCC(=O)[O-].CCCCCC=CCC=CCCCCCCCC(=O)[O-].[Mn+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C/C/C=C/CCCCCCCC(=O)[O-].CCCCC/C=C/C/C=C/CCCCCCCC(=O)[O-].[Mn+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 613.402853 41 0 0 0 4 4 0 0 3 -1