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70 168 1 1 64 4 62 71 169 1 1 68 5 61 78 173 1 1 69 6 62 79 174 1 1 70 7 80 63 175 2 1 71 8 81 64 176 2 1 58 43 163 65 49 170 1 1 59 44 164 66 50 171 1 1 60 45 165 67 51 172 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 22.2304 21.3643 21.3643 22.2304 23.0964 20.4983 20.4983 23.0964 24.8284 18.7663 18.7663 24.8284 0.5369 15.7352 15.7352 1.403 16.6012 16.6012 10.9292 26.1275 26.1275 10.0632 25.2614 25.2614 10.9292 26.1275 26.1275 10.0632 25.2614 25.2614 5.7331 20.9313 20.9313 4.8671 20.0653 20.0653 11.7953 26.9935 26.9935 6.5991 21.7973 21.7973 9.1972 24.3954 24.3954 4.001 19.1993 19.1993 7.4651 22.6634 22.6634 11.7953 26.9935 26.9935 3.135 18.3332 18.3332 9.1972 24.3954 24.3954 22.2304 21.3643 21.3643 22.2304 8.3312 23.5294 23.5294 23.0964 20.4983 20.4983 23.0964 2.269 17.4672 17.4672 12.6613 27.8595 27.8595 23.9624 19.6323 19.6323 23.9624 1.403 16.6012 16.6012 11.1413 11.5398 26.3395 26.738 26.3395 26.738 9.8512 9.4526 25.0494 24.6509 25.0494 24.6509 10.7172 10.3187 25.9154 25.5169 25.9154 25.5169 10.2753 10.6738 25.4735 25.872 25.4735 25.872 6.1316 5.3346 21.3298 20.5328 21.3298 20.5328 4.4685 5.2656 19.6668 20.4638 19.6668 20.4638 12.0073 12.4058 27.2055 27.6041 27.2055 27.6041 6.2006 6.9976 21.3988 22.1959 21.3988 22.1959 8.9851 8.5866 24.1834 23.7848 24.1834 23.7848 4.3996 3.6025 19.5978 18.8007 19.5978 18.8007 7.8637 7.0666 23.0619 22.2648 23.0619 22.2648 11.5832 11.1847 26.7814 26.3829 26.7814 26.3829 2.7365 3.5335 17.9347 18.7318 17.9347 18.7318 9.7341 24.9323 24.9324 22.7673 20.8274 21.9013 22.7673 8.3312 23.5294 23.5294 22.5594 21.0352 21.0352 23.6333 2.6675 1.8705 17.8657 17.0687 17.8657 17.0687 12.9713 13.1982 12.3513 28.1695 28.3965 27.5495 28.1695 28.3965 27.5495 24.3609 23.5639 19.2337 20.0308 19.2337 20.0308 24.3609 23.5639 22.7673 20.8274 20.8274 22.7673 23.6333 19.9614 19.9614 23.6333 25.3654 18.2293 18.2293 25.3654 0 15.1982 15.1982 2.81 5.43 0.31 7.93 0.31 7.93 2.81 5.43 1.31 6.93 1.81 6.43 11.6385 11.74 21.7769 10.1385 10.24 20.2769 14.6385 14.74 24.7769 14.1385 14.24 24.2769 15.6385 15.74 25.7769 13.1385 13.24 23.2769 11.6385 11.74 21.7769 11.1385 11.24 21.2769 16.1385 16.24 26.2769 11.1385 11.24 21.2769 12.6385 12.74 22.7769 11.6385 11.74 21.7769 11.6385 11.74 21.7769 17.1385 17.24 27.2769 11.1385 11.24 21.2769 11.6385 11.74 21.7769 1.81 6.43 1.31 6.93 11.1385 11.24 21.2769 1.31 6.93 1.81 6.43 11.6385 11.74 21.7769 17.6385 17.74 27.7769 1.81 6.43 1.31 6.93 11.1385 11.24 21.2769 14.0559 14.7461 14.1574 14.8477 24.1943 24.8846 14.7211 14.0308 14.8226 14.1323 24.8595 24.1693 16.2211 15.5308 16.3226 15.6323 26.3595 25.6693 12.5559 13.2461 12.6574 13.3477 22.6943 23.3846 12.1134 12.1134 12.2149 12.2149 22.2519 22.2519 10.6635 10.6635 10.7651 10.7651 20.802 20.802 15.5559 16.2461 15.6574 16.3477 25.6943 26.3846 10.6635 10.6635 10.7651 10.7651 20.802 20.802 13.2211 12.5308 13.3226 12.6323 23.3595 22.6693 12.1134 12.1134 12.2149 12.2149 22.2519 22.2519 12.1134 12.1134 12.2149 12.2149 22.2519 22.2519 17.7211 17.0308 17.8226 17.1323 27.8595 27.1693 10.6635 10.6635 10.7651 10.7651 20.802 20.802 11.3285 11.43 21.4669 2.12 6.12 1 7.24 10.5185 10.62 20.6569 1 7.24 2.12 6.12 12.1134 12.1134 12.2149 12.2149 22.2519 22.2519 17.1015 17.9485 18.1754 17.2031 18.05 18.2769 27.24 28.0869 28.3139 2.2849 2.2849 5.955 5.955 0.8351 0.8351 7.405 7.405 3.12 5.12 0 8.24 0 8.24 3.12 5.12 1.62 6.62 1.5 6.74 11.3285 11.43 21.4669 6 6 6 6 5 5 6 6 61 62 63 64 68 69 70 71 1 2 3 4 5 6 7 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 338 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E00000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D20800000000200000080801000008011012000100004000058000090003C8E8A48000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(Z)-9-octadecenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>)-hexane-1,2,3,4,5,6-hexol;(<I>Z</I>)-octadec-9-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;oleic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/3C18H34O2.2C6H14O6/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*7-1-3(9)5(11)6(12)4(10)2-8/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);2*3-12H,1-2H2/b3*10-9-;;/t;;;2*3-,4+,5-,6-/m...11/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CUNWUEBNSZSNRX-RKGWDQTMSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1210.92571729 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C66H130O18 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1211.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.C(C(C(C(C(CO)O)O)O)O)O.C(C(C(C(C(CO)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 355 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1210.92571729 84 8 8 0 3 3 0 0 5 -1