54750121 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 30 20 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 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 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 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 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 2 18 -1 19 -1 26 -1 27 -1 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 19 20 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 40 40 41 41 42 42 42 43 43 43 44 44 44 45 46 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 55 55 56 56 57 57 57 58 58 58 59 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 66 67 67 67 68 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 81 82 82 82 83 83 84 84 85 85 85 86 86 87 87 88 89 89 90 90 90 91 91 91 92 92 93 93 94 95 96 96 97 97 98 99 102 102 102 103 103 103 104 104 104 105 105 105 106 107 108 109 110 110 110 111 111 111 114 114 115 115 116 117 118 119 120 120 120 120 89 206 90 100 91 101 92 215 93 216 94 217 95 218 96 219 97 220 98 221 99 222 100 101 108 109 112 113 112 113 102 108 229 103 109 230 106 118 107 119 116 118 117 119 114 243 244 115 245 246 33 39 48 49 34 40 50 51 35 41 52 53 36 121 122 37 123 124 38 125 126 42 127 128 43 129 130 44 131 132 45 54 46 55 47 56 45 133 134 46 135 136 47 137 138 57 58 59 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 60 157 61 158 62 159 160 161 162 163 164 165 166 167 168 63 169 64 170 65 171 66 71 67 69 68 70 172 173 174 175 176 177 178 179 180 72 181 73 182 74 183 75 184 76 185 77 186 78 187 79 188 80 189 81 83 82 84 85 86 190 191 192 193 194 195 87 196 88 197 198 199 200 89 201 88 202 203 204 205 92 94 207 93 95 208 96 209 97 210 98 99 211 212 213 214 100 101 104 112 223 105 113 224 106 225 226 107 227 228 116 117 110 111 114 231 232 115 233 234 235 236 237 238 239 240 241 242 247 248 249 250 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 2 2 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 1 1 1 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 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 90 4 94 92 207 2 1 91 5 95 93 208 2 1 92 6 96 90 209 2 1 93 7 97 91 210 2 1 102 22 104 112 223 1 1 103 23 105 113 224 1 1 54 39 157 60 169 63 2 1 55 40 158 61 170 64 2 1 56 41 159 62 171 65 2 1 63 60 66 71 183 74 2 1 64 61 67 69 181 72 2 1 65 62 68 70 182 73 2 1 72 69 184 75 187 78 2 1 73 70 185 76 188 79 2 1 74 71 186 77 189 80 2 1 78 75 81 83 196 87 2 1 79 76 82 84 197 88 2 1 80 77 85 86 201 89 2 1 87 83 202 88 203 84 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 3.9623 2.2475 34.1675 20.2579 20.2579 18.5828 18.5828 17.6888 17.6888 20.3149 20.3149 18.3611 18.3611 20.5366 20.5366 7.4541 2.38 6.4596 2.9677 4.8773 3.1488 7.2731 0.9787 4.1962 2.7475 3.1136 2.2475 10.4377 0.6166 28.9713 14.4221 22.2163 28.9713 14.4221 22.2163 29.8374 15.2881 23.0824 29.8374 15.2881 23.0824 30.7034 16.1542 23.9484 30.7034 16.1542 23.9484 27.9713 28.4713 13.4221 13.9221 21.2163 21.7163 29.8374 15.2881 23.0824 31.5694 17.0202 24.8144 30.7034 16.1542 22.2163 30.7034 16.1542 22.2163 29.8374 15.2881 23.0824 17.0202 21.3503 31.5694 17.0202 21.3503 31.5694 17.8862 20.4843 32.4355 17.8862 20.4843 32.4355 17.0202 21.3503 18.7522 19.6183 31.5694 33.3015 18.7522 19.6183 33.3015 19.4488 19.4488 19.4488 19.4488 18.6398 18.6398 20.3149 20.3149 18.9488 18.9488 19.9488 19.9488 6.2785 1.5665 5.6908 1.1598 4.6962 1.7475 7.8608 1.3854 8.8554 0.7977 5.8718 2.561 9.4432 1.2044 4.0271 1.4385 3.2181 3.0566 5.401 28.3608 28.7593 13.8115 14.2101 22.0043 21.6058 29.4388 30.2359 14.8896 15.6867 23.4809 22.6838 30.9155 31.314 16.3662 16.7647 24.559 24.1604 27.9713 27.3513 27.9713 29.0083 28.1614 27.9344 13.4221 12.8021 13.4221 14.459 13.6121 13.3852 21.2163 20.5963 21.2163 21.1794 21.4063 22.2533 29.3004 14.7512 23.6193 31.8794 32.1064 31.2594 17.3302 17.5571 16.7102 24.5044 25.3513 25.1244 31.2403 16.6911 21.6794 30.1474 29.3004 29.5274 15.5981 14.7512 14.9781 22.7724 23.6193 23.3924 17.5571 20.8134 32.1064 16.4832 21.8872 31.0325 18.4231 19.9473 32.9724 17.3302 16.4832 16.7102 21.0403 21.8872 21.6603 19.2892 19.0813 31.8794 31.0325 31.2594 33.8384 18.2153 20.1552 33.0894 32.6909 34.1675 20.2062 20.2062 18.9119 18.9119 20.5269 20.9254 20.5269 20.9254 18.5828 18.5828 17.228 17.228 20.8518 20.8518 18.6132 18.6132 6.643 0.9499 5.5199 6.248 0.7291 0.6457 7.5252 0.3621 8.6845 9.4126 0.367 0.2836 9.614 8.8859 1.6351 1.7184 4.156 0.8489 2.7573 3.6462 10.8021 10.6899 0.8688 0 5.938 4.8641 5.091 5.711 13.2963 18.6803 22.1267 2.3265 10.0507 4.4143 12.1385 2.6355 10.3597 5.4143 13.1385 0.5664 8.2907 0.5664 8.2907 21.8392 12.5918 21.9438 13.4008 21.2393 15.1234 20.1167 13.6099 20.3827 16.1415 19.1803 17.6803 21.5257 10.1648 14.1267 17.4235 32.9235 13.1267 16.4235 33.9235 12.6267 15.9235 34.4235 14.6267 17.9235 32.4235 13.1267 16.4235 33.9235 14.1267 17.4235 32.9235 14.1267 14.9927 17.4235 18.2895 32.9235 32.0574 15.6267 18.9235 31.4235 14.6267 17.9235 32.4235 16.1267 19.4235 30.9235 17.1267 20.4235 29.9235 17.6267 20.9235 29.4235 20.9235 29.4235 17.6267 21.9235 28.4235 18.6267 22.4235 27.9235 19.1267 23.4235 26.9235 20.1267 23.9235 26.4235 23.9235 26.4235 20.6267 20.6267 24.9235 25.4235 21.6267 2.9143 10.6385 3.9143 11.6385 2.3265 10.0507 4.4143 12.1385 1.3754 9.0997 1.3754 9.0997 20.2212 14.4189 19.4122 15.3325 19.5167 16.1415 20.9257 12.6963 20.8212 11.8873 21.1348 14.3144 21.6302 10.9738 18.7736 17.0925 20.1748 17.0925 24.7631 13.2343 12.5441 16.5311 15.8409 34.5061 33.8158 12.1517 12.1517 15.4485 15.4485 34.8984 34.8984 12.5441 13.2343 15.8409 16.5311 33.8158 34.5061 14.7467 14.1267 13.5067 15.3027 15.5296 14.6827 18.0435 17.4235 16.8035 18.5995 18.8264 17.9795 33.5435 32.9235 32.3035 32.3674 31.5205 31.7474 15.9367 19.2335 31.1135 14.0897 14.9367 15.1636 17.3865 18.2335 18.4604 31.8865 32.1135 32.9604 15.8167 19.1135 31.2335 18.1636 17.9367 17.0897 21.4604 21.2335 20.3865 28.8865 29.1135 29.9604 20.6135 29.7335 17.3167 22.2335 28.1135 18.9367 22.1135 28.2335 18.8167 24.4604 24.2335 23.3865 25.8865 26.1135 26.9604 23.6135 26.7335 21.1636 20.9367 20.0897 20.3167 25.2335 25.1135 22.2093 21.519 22.7467 3.3002 11.0244 3.6043 11.3285 3.8316 4.5219 11.5559 12.2462 5.0343 12.7585 2.2206 9.9449 5.7243 13.4485 0 7.7243 20.7228 14.4837 18.8162 19.1404 15.7784 14.9858 19.5503 13.6747 20.2252 20.5494 12.3333 11.5406 22.2262 21.902 10.5278 11.3205 18.1671 17.2841 20.5897 17.2841 22.0272 20.9593 9.5984 10.2296 25.0731 24.4531 25.3 24.2262 8 8 8 8 8 8 8 8 6 6 5 5 5 5 8 8 24 24 25 25 26 26 27 27 90 91 92 93 102 103 106 107 106 118 107 119 116 118 117 119 207 208 6 7 22 23 116 117 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2100 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 29 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00000008020000000000000000000162C4080020408000000000000001E000001E00100800000E3CE196062F9816C81600A80335F77C0200802D3132A0095881F870488B7C1A40F9219650000DD602DBF123FC91C20F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;zinc;(2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-yl-propanoate;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;methane;1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;zinc;(2S)-2-[(3-amino-1-oxopropyl)amino]-3-(4-imidazol-1-idyl)propanoate;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenol;methane;1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;zinc;(2<I>S</I>)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoate;(2<I>R</I>)-2-[(1<I>S</I>)-1,2-dihydroxyethyl]-3,4-dihydroxy-2<I>H</I>-furan-5-one;(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;methane;1,3,3-trimethyl-2-[(1<I>E</I>,3<I>E</I>,5<I>E</I>,7<I>E</I>,9<I>E</I>,11<I>E</I>,13<I>E</I>,15<I>E</I>,17<I>E</I>)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;zinc;(2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoate;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;methane;1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;zinc;(2S)-2-(3-azanylpropanoylamino)-3-imidazol-1-id-4-yl-propanoate;(2R)-2-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)-2H-furan-5-one;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;methane;1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;zinc;(2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-yl-propionate;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;methane;1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C40H56.C20H30O.2C9H14N4O3.2C6H8O6.CH4.Ca.Zn/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10;1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;2*10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6;2*7-1-2(8)5-3(9)4(10)6(11)12-5;;;/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3;6,8-9,11-13,21H,7,10,14-15H2,1-5H3;2*4-5,7H,1-3,10H2,(H3,11,12,13,14,15,16);2*2,5,7-10H,1H2;1H4;;/q;;;;;;;2*+2/p-4/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+;9-6+,12-11+,16-8+,17-13+;;;;;;;/t;;2*7-;2*2-,5+;;;/m..0000.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZGRCHXQLVCCHCE-YZNRDNJNSA-J Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1742.836957 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C91H130CaN8O19Zn Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1745.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C.CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C.C1=C(N=C[N-]1)CC(C(=O)[O-])NC(=O)CCN.C1=C(N=C[N-]1)CC(C(=O)[O-])NC(=O)CCN.C(C(C1C(=C(C(=O)O1)O)O)O)O.C(C(C1C(=C(C(=O)O1)O)O)O)O.[Ca+2].[Zn+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C.CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C.C1=C(N=C[N-]1)C[C@H](NC(=O)CCN)C(=O)[O-].C1=C(N=C[N-]1)C[C@H](NC(=O)CCN)C(=O)[O-].C(O)[C@H](O)[C@H]1OC(=O)C(=C1O)O.C(O)[C@H](O)[C@H]1OC(=O)C(=C1O)O.[Ca+2].[Zn+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 453 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1742.836957 120 6 6 0 13 13 0 0 9 -1