70637152 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 12 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 14 -1 16 -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 17 18 18 18 18 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 49 50 50 50 51 51 51 52 52 52 53 53 53 54 55 58 58 58 59 59 59 28 120 29 121 40 56 41 57 34 122 35 123 48 132 49 133 54 134 55 135 56 57 60 60 61 61 20 22 62 63 21 23 64 65 24 66 67 25 68 69 26 70 71 27 72 73 28 74 75 29 76 77 30 78 79 31 80 81 34 82 35 83 32 84 85 33 86 87 36 88 89 37 90 91 40 92 41 93 38 94 95 39 96 97 42 98 99 43 100 101 48 102 49 103 44 104 105 45 106 107 46 108 109 47 110 111 50 112 113 51 114 115 54 55 52 116 117 53 118 119 58 124 125 59 126 127 56 57 60 128 129 61 130 131 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 28 2 24 34 82 3 1 29 3 25 35 83 3 1 34 6 28 40 92 1 1 35 7 29 41 93 1 1 40 4 48 34 102 2 1 41 5 49 35 103 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 12.8811 5.9529 21.5413 5.0298 21.6459 3.3548 19.8093 2.4608 22.6628 3.133 24.1185 5.3086 23.0307 12.0151 12.8811 12.8811 14.6131 5.9529 18.9433 5.9529 19.8093 6.8189 18.9433 5.0868 19.8093 6.8189 18.0772 5.0868 20.6753 7.6849 18.0772 7.6849 17.2112 4.2208 20.6753 8.551 17.2112 8.551 16.3452 4.2208 21.5413 9.417 16.3452 9.417 15.4792 10.283 15.4792 3.4118 22.4549 10.283 14.6131 11.149 14.6131 3.7208 23.124 4.7208 22.624 11.149 13.7471 12.0151 13.7471 5.7408 5.3423 18.7312 18.3327 6.1649 6.5635 20.0213 20.4199 7.031 7.4295 19.1553 19.5538 4.8748 4.4763 19.5972 19.1987 6.6068 6.2083 17.8652 17.4667 5.0868 20.6753 7.897 8.2955 18.2893 18.6878 7.4729 7.0743 16.9992 16.6006 4.2208 20.6753 8.763 9.1615 17.4233 17.8218 8.3389 7.9404 16.1331 15.7346 4.9782 22.2775 9.629 10.0276 16.5572 16.9558 9.2049 8.8064 15.2671 14.8686 10.4951 10.8936 15.6912 16.0897 10.0709 9.6724 14.4011 14.0025 6.4898 21.5413 3.3548 19.2723 11.3611 11.7596 14.8252 15.2237 10.937 10.5384 13.5351 13.1365 2 23.2524 3.3852 24.483 0.3991 -13.6009 13.3991 -15.1886 16.3937 -13.1009 15.3991 -14.8796 14.0143 -16.9487 15.631 -16.9487 17.5151 -0.1009 -1.6009 1.3991 1.3991 -10.6009 11.8991 -11.6009 12.3991 -10.1009 10.8991 -12.1009 13.3991 -9.1009 10.3991 -13.1009 13.8991 -8.6009 9.3991 -7.6009 8.8991 -13.6009 14.8991 -7.1009 7.8991 -6.1009 7.3991 -14.6009 15.3991 -5.6009 6.3991 -4.6009 5.8991 -4.1009 4.8991 -15.1886 14.9924 -3.1009 4.3991 -2.6009 3.3991 -16.1397 15.7355 -16.1397 16.6016 -1.6009 2.8991 -1.1009 1.8991 -10.0183 -10.7085 12.4817 11.7915 -12.1835 -11.4932 11.8165 12.5068 -10.6835 -9.9932 10.3165 11.0068 -11.5183 -12.2085 13.9817 13.2915 -8.5182 -9.2085 10.9817 10.2915 -13.7209 13.2791 -9.1835 -8.4932 8.8165 9.5068 -7.0182 -7.7085 9.4818 8.7915 -12.9809 15.5191 -7.6835 -6.9932 7.3165 8.0068 -5.5182 -6.2085 7.9818 7.2915 -14.215 15.8241 -6.1835 -5.4932 5.8165 6.5068 -4.0182 -4.7085 6.4818 5.7915 -4.6835 -3.9932 4.3165 5.0068 -2.5182 -3.2085 4.9818 4.2915 -13.2909 12.7791 -12.4809 15.0891 -3.1835 -2.4932 2.8165 3.5068 -1.0183 -1.7085 3.4818 2.7915 -15.2945 13.8227 -17.5151 16.1326 3 3 5 6 6 6 28 29 34 35 40 41 2 3 6 7 102 103 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 540 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 34 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3E00000020000000000000000000000102000000000000000000000000000000001A00000800000814A08002000800000600880000D0080200000020200000080140004801141200200002500005C0000B2103C8C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;(18S)-18-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-17,18-dihydroxy-octadecanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;(18S)-18-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-17,18-dihydroxyoctadecanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;(18<I>S</I>)-18-[(2<I>R</I>)-3,4-dihydroxy-5-oxo-2<I>H</I>-furan-2-yl]-17,18-dihydroxyoctadecanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;(18S)-18-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-17,18-dihydroxyoctadecanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;(18S)-18-[(2R)-3,4-bis(oxidanyl)-5-oxidanylidene-2H-furan-2-yl]-17,18-bis(oxidanyl)octadecanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;(18S)-18-[(2R)-3,4-dihydroxy-5-keto-2H-furan-2-yl]-17,18-dihydroxy-stearate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C22H38O8.Mg/c2*23-16(18(26)21-19(27)20(28)22(29)30-21)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(24)25;/h2*16,18,21,23,26-28H,1-15H2,(H,24,25);/q;;+2/p-2/t2*16?,18-,21+;/m00./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VJKCZYHFNQFDPX-ATVUPJAVSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 882.4827280 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C44H74MgO16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 883.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(CCCCCCCC(C(C1C(=C(C(=O)O1)O)O)O)O)CCCCCCCC(=O)[O-].C(CCCCCCCC(C(C1C(=C(C(=O)O1)O)O)O)O)CCCCCCCC(=O)[O-].[Mg+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(CCCCCCCC([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O)CCCCCCCC(=O)[O-].C(CCCCCCCC([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O)CCCCCCCC(=O)[O-].[Mg+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 295 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 882.4827280 61 6 4 2 0 0 0 0 3 -1