Showing NP-Card for 15,16-seco-cimiterpene B (NP0043391)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:48:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043391 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 15,16-seco-cimiterpene B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 15,16-seco-cimiterpene B is found in Cimicifuga yunnanensis. It was first documented in 2013 (Nian, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043391 (15,16-seco-cimiterpene B)Mrv1652306212102483D 101106 0 0 0 0 999 V2000 0.0096 -4.3485 2.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -3.9146 2.3749 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0068 -3.0019 3.4657 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4425 -2.5883 3.1074 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9621 -1.4871 4.0618 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3010 -0.2490 3.7579 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 -1.3089 4.0622 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9126 -0.2437 5.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0915 -0.9317 2.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 -2.5502 4.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -2.0839 1.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 -3.0109 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 -3.6577 0.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 -3.1486 1.0093 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7361 -3.6689 -0.3106 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1516 -5.1355 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8126 -3.6875 -0.1008 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4083 -2.3177 0.1888 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1211 -1.3075 -0.9102 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2668 -0.9616 -1.8475 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8203 0.0649 -0.8272 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7028 0.3245 0.3861 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5498 1.5739 0.2395 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6789 2.7888 -0.0679 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5346 3.9333 -0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 4.8054 0.9509 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9108 4.1461 2.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 5.0068 3.2777 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7845 6.2189 3.0995 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6642 7.1036 4.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4167 6.9609 1.8142 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3669 8.0140 1.5878 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 5.9987 0.6303 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9500 6.7067 -0.5383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 2.5904 -1.3872 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9609 3.8306 -1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 2.5368 -2.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 1.2882 -1.2548 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1367 1.0203 -2.5067 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5887 -0.3244 -2.5530 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3486 -1.2768 -1.3629 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9488 -2.7228 -1.6131 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4151 -2.5877 -2.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 -3.3404 -2.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 -4.1161 -3.6311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 -5.2201 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 -3.5377 2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 -4.6669 3.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 -4.8230 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 -3.5114 4.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 -2.1090 3.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0916 -3.4713 3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6672 -1.7663 5.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -0.1427 2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 0.7456 4.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0034 -0.1720 5.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5471 -0.5108 6.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1703 -0.7500 2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -1.7496 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6268 -0.0300 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0684 -2.4351 4.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 -2.1300 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5589 -5.5807 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 -5.7656 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 -5.2330 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 -4.0992 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 -4.3818 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 -2.4613 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 -1.9263 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -0.7917 -2.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 -1.4434 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 -0.5121 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 0.4208 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 1.4361 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1158 1.7390 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 2.9330 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 5.1475 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 5.3124 3.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 4.4279 4.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8310 5.8943 3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 7.9088 3.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 7.4591 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 8.3242 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4129 5.6516 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 6.0173 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 3.7909 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 4.7577 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2362 3.9134 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 1.6225 -2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 2.5856 -3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 3.3858 -2.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2835 1.4624 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 1.0800 -3.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 1.8129 -2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 -0.8159 -3.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -0.1143 -2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 -0.8370 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 -1.9048 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 -2.1845 -3.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 -3.5548 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -3.0914 -2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 33 31 1 0 0 0 0 31 29 1 0 0 0 0 8 7 1 0 0 0 0 19 18 1 1 0 0 0 41 42 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 15 42 1 0 0 0 0 7 5 1 0 0 0 0 5 4 1 0 0 0 0 14 15 1 0 0 0 0 14 12 1 0 0 0 0 23 24 1 0 0 0 0 29 28 1 0 0 0 0 28 27 1 0 0 0 0 27 26 1 0 0 0 0 14 2 1 0 0 0 0 12 11 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 4 11 1 0 0 0 0 29 30 1 0 0 0 0 23 22 1 0 0 0 0 35 36 1 6 0 0 0 24 35 1 0 0 0 0 35 37 1 0 0 0 0 24 25 1 0 0 0 0 35 38 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 6 0 0 0 21 22 1 0 0 0 0 42 43 1 0 0 0 0 21 38 1 0 0 0 0 2 1 1 0 0 0 0 5 6 1 0 0 0 0 31 32 1 0 0 0 0 7 9 1 0 0 0 0 33 34 1 0 0 0 0 7 10 1 1 0 0 0 14 62 1 1 0 0 0 21 19 1 0 0 0 0 15 16 1 6 0 0 0 38 39 1 0 0 0 0 12 13 2 0 0 0 0 39 40 1 0 0 0 0 4 52 1 6 0 0 0 40 41 1 0 0 0 0 42 44 1 6 0 0 0 19 41 1 0 0 0 0 44 45 2 0 0 0 0 26 33 1 0 0 0 0 44101 1 0 0 0 0 26 25 1 0 0 0 0 30 81 1 0 0 0 0 26 77 1 1 0 0 0 29 80 1 6 0 0 0 31 82 1 1 0 0 0 32 83 1 0 0 0 0 33 84 1 6 0 0 0 34 85 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 5 53 1 1 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 76 1 1 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 38 92 1 1 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 97 1 1 0 0 0 17 66 1 0 0 0 0 17 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 2 49 1 6 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 20 70 1 0 0 0 0 20 71 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 6 54 1 0 0 0 0 9 58 1 0 0 0 0 9 59 1 0 0 0 0 9 60 1 0 0 0 0 10 61 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 16 65 1 0 0 0 0 M END 3D MOL for NP0043391 (15,16-seco-cimiterpene B)RDKit 3D 101106 0 0 0 0 0 0 0 0999 V2000 0.0096 -4.3485 2.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -3.9146 2.3749 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0068 -3.0019 3.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4425 -2.5883 3.1074 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9621 -1.4871 4.0618 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3010 -0.2490 3.7579 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 -1.3089 4.0622 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9126 -0.2437 5.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0915 -0.9317 2.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 -2.5502 4.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -2.0839 1.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 -3.0109 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 -3.6577 0.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 -3.1486 1.0093 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7361 -3.6689 -0.3106 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1516 -5.1355 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8126 -3.6875 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -2.3177 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 -1.3075 -0.9102 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2668 -0.9616 -1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8203 0.0649 -0.8272 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7028 0.3245 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5498 1.5739 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 2.7888 -0.0679 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5346 3.9333 -0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 4.8054 0.9509 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9108 4.1461 2.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 5.0068 3.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7845 6.2189 3.0995 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6642 7.1036 4.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4167 6.9609 1.8142 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3669 8.0140 1.5878 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 5.9987 0.6303 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9500 6.7067 -0.5383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 2.5904 -1.3872 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9609 3.8306 -1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 2.5368 -2.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 1.2882 -1.2548 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1367 1.0203 -2.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5887 -0.3244 -2.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 -1.2768 -1.3629 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9488 -2.7228 -1.6131 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4151 -2.5877 -2.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 -3.3404 -2.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 -4.1161 -3.6311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 -5.2201 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 -3.5377 2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 -4.6669 3.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 -4.8230 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 -3.5114 4.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 -2.1090 3.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0916 -3.4713 3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6672 -1.7663 5.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -0.1427 2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 0.7456 4.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0034 -0.1720 5.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5471 -0.5108 6.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1703 -0.7500 2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -1.7496 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6268 -0.0300 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0684 -2.4351 4.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 -2.1300 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5589 -5.5807 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 -5.7656 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 -5.2330 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 -4.0992 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 -4.3818 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 -2.4613 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 -1.9263 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -0.7917 -2.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 -1.4434 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 -0.5121 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 0.4208 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 1.4361 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1158 1.7390 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 2.9330 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 5.1475 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 5.3124 3.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 4.4279 4.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8310 5.8943 3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 7.9088 3.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 7.4591 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 8.3242 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4129 5.6516 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 6.0173 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 3.7909 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 4.7577 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2362 3.9134 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 1.6225 -2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 2.5856 -3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 3.3858 -2.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2835 1.4624 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 1.0800 -3.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 1.8129 -2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 -0.8159 -3.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -0.1143 -2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 -0.8370 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 -1.9048 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 -2.1845 -3.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 -3.5548 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -3.0914 -2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 33 31 1 0 31 29 1 0 8 7 1 0 19 18 1 1 41 42 1 0 15 17 1 0 17 18 1 0 15 42 1 0 7 5 1 0 5 4 1 0 14 15 1 0 14 12 1 0 23 24 1 0 29 28 1 0 28 27 1 0 27 26 1 0 14 2 1 0 12 11 1 0 4 3 1 0 3 2 1 0 4 11 1 0 29 30 1 0 23 22 1 0 35 36 1 6 24 35 1 0 35 37 1 0 24 25 1 0 35 38 1 0 19 20 1 0 21 20 1 6 21 22 1 0 42 43 1 0 21 38 1 0 2 1 1 0 5 6 1 0 31 32 1 0 7 9 1 0 33 34 1 0 7 10 1 1 14 62 1 1 21 19 1 0 15 16 1 6 38 39 1 0 12 13 2 0 39 40 1 0 4 52 1 6 40 41 1 0 42 44 1 6 19 41 1 0 44 45 2 0 26 33 1 0 44101 1 0 26 25 1 0 30 81 1 0 26 77 1 1 29 80 1 6 31 82 1 1 32 83 1 0 33 84 1 6 34 85 1 0 28 78 1 0 28 79 1 0 8 55 1 0 8 56 1 0 8 57 1 0 5 53 1 1 23 74 1 0 23 75 1 0 24 76 1 1 22 72 1 0 22 73 1 0 38 92 1 1 39 93 1 0 39 94 1 0 40 95 1 0 40 96 1 0 41 97 1 1 17 66 1 0 17 67 1 0 18 68 1 0 18 69 1 0 3 50 1 0 3 51 1 0 2 49 1 6 36 86 1 0 36 87 1 0 36 88 1 0 37 89 1 0 37 90 1 0 37 91 1 0 20 70 1 0 20 71 1 0 43 98 1 0 43 99 1 0 43100 1 0 1 46 1 0 1 47 1 0 1 48 1 0 6 54 1 0 9 58 1 0 9 59 1 0 9 60 1 0 10 61 1 0 16 63 1 0 16 64 1 0 16 65 1 0 M END 3D SDF for NP0043391 (15,16-seco-cimiterpene B)Mrv1652306212102483D 101106 0 0 0 0 999 V2000 0.0096 -4.3485 2.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -3.9146 2.3749 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0068 -3.0019 3.4657 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4425 -2.5883 3.1074 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9621 -1.4871 4.0618 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3010 -0.2490 3.7579 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 -1.3089 4.0622 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9126 -0.2437 5.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0915 -0.9317 2.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 -2.5502 4.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -2.0839 1.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 -3.0109 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 -3.6577 0.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 -3.1486 1.0093 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7361 -3.6689 -0.3106 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1516 -5.1355 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8126 -3.6875 -0.1008 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4083 -2.3177 0.1888 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1211 -1.3075 -0.9102 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2668 -0.9616 -1.8475 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8203 0.0649 -0.8272 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7028 0.3245 0.3861 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5498 1.5739 0.2395 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6789 2.7888 -0.0679 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5346 3.9333 -0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 4.8054 0.9509 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9108 4.1461 2.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 5.0068 3.2777 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7845 6.2189 3.0995 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6642 7.1036 4.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4167 6.9609 1.8142 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3669 8.0140 1.5878 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 5.9987 0.6303 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9500 6.7067 -0.5383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 2.5904 -1.3872 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9609 3.8306 -1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 2.5368 -2.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 1.2882 -1.2548 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1367 1.0203 -2.5067 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5887 -0.3244 -2.5530 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3486 -1.2768 -1.3629 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9488 -2.7228 -1.6131 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4151 -2.5877 -2.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 -3.3404 -2.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 -4.1161 -3.6311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 -5.2201 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 -3.5377 2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 -4.6669 3.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 -4.8230 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 -3.5114 4.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 -2.1090 3.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0916 -3.4713 3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6672 -1.7663 5.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -0.1427 2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 0.7456 4.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0034 -0.1720 5.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5471 -0.5108 6.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1703 -0.7500 2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -1.7496 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6268 -0.0300 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0684 -2.4351 4.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 -2.1300 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5589 -5.5807 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 -5.7656 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 -5.2330 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 -4.0992 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 -4.3818 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 -2.4613 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 -1.9263 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -0.7917 -2.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 -1.4434 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 -0.5121 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 0.4208 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 1.4361 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1158 1.7390 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 2.9330 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 5.1475 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 5.3124 3.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 4.4279 4.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8310 5.8943 3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 7.9088 3.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 7.4591 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 8.3242 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4129 5.6516 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 6.0173 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 3.7909 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 4.7577 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2362 3.9134 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 1.6225 -2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 2.5856 -3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 3.3858 -2.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2835 1.4624 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 1.0800 -3.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 1.8129 -2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 -0.8159 -3.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -0.1143 -2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 -0.8370 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 -1.9048 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 -2.1845 -3.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 -3.5548 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -3.0914 -2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 33 31 1 0 0 0 0 31 29 1 0 0 0 0 8 7 1 0 0 0 0 19 18 1 1 0 0 0 41 42 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 15 42 1 0 0 0 0 7 5 1 0 0 0 0 5 4 1 0 0 0 0 14 15 1 0 0 0 0 14 12 1 0 0 0 0 23 24 1 0 0 0 0 29 28 1 0 0 0 0 28 27 1 0 0 0 0 27 26 1 0 0 0 0 14 2 1 0 0 0 0 12 11 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 4 11 1 0 0 0 0 29 30 1 0 0 0 0 23 22 1 0 0 0 0 35 36 1 6 0 0 0 24 35 1 0 0 0 0 35 37 1 0 0 0 0 24 25 1 0 0 0 0 35 38 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 6 0 0 0 21 22 1 0 0 0 0 42 43 1 0 0 0 0 21 38 1 0 0 0 0 2 1 1 0 0 0 0 5 6 1 0 0 0 0 31 32 1 0 0 0 0 7 9 1 0 0 0 0 33 34 1 0 0 0 0 7 10 1 1 0 0 0 14 62 1 1 0 0 0 21 19 1 0 0 0 0 15 16 1 6 0 0 0 38 39 1 0 0 0 0 12 13 2 0 0 0 0 39 40 1 0 0 0 0 4 52 1 6 0 0 0 40 41 1 0 0 0 0 42 44 1 6 0 0 0 19 41 1 0 0 0 0 44 45 2 0 0 0 0 26 33 1 0 0 0 0 44101 1 0 0 0 0 26 25 1 0 0 0 0 30 81 1 0 0 0 0 26 77 1 1 0 0 0 29 80 1 6 0 0 0 31 82 1 1 0 0 0 32 83 1 0 0 0 0 33 84 1 6 0 0 0 34 85 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 5 53 1 1 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 76 1 1 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 38 92 1 1 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 97 1 1 0 0 0 17 66 1 0 0 0 0 17 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 2 49 1 6 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 20 70 1 0 0 0 0 20 71 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 6 54 1 0 0 0 0 9 58 1 0 0 0 0 9 59 1 0 0 0 0 9 60 1 0 0 0 0 10 61 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 16 65 1 0 0 0 0 M END > <DATABASE_ID> NP0043391 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])([C@]1([H])OC(=O)[C@]([H])([C@]([H])(C([H])([H])[H])C1([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[C@@]22C([H])([H])C([H])([H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]1(C([H])=O)C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C35H56O10/c1-18-14-20(27(40)31(4,5)42)44-28(41)24(18)32(6)12-13-35-16-34(35)11-10-23(45-29-26(39)25(38)19(37)15-43-29)30(2,3)21(34)8-9-22(35)33(32,7)17-36/h17-27,29,37-40,42H,8-16H2,1-7H3/t18-,19-,20-,21+,22-,23+,24+,25+,26-,27+,29+,32-,33+,34-,35+/m1/s1 > <INCHI_KEY> SQOTWNXPLYHYQJ-WJMOXXRZSA-N > <FORMULA> C35H56O10 > <MOLECULAR_WEIGHT> 636.823 > <EXACT_MASS> 636.387348003 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 101 > <JCHEM_AVERAGE_POLARIZABILITY> 70.11018740075527 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,3S,6R,7S,8S,11R,13S)-6-[(3R,4R,6R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.4.0.0^{1,3}.0^{3,8}]pentadecane-7-carbaldehyde > <ALOGPS_LOGP> 2.40 > <JCHEM_LOGP> 2.288818048999999 > <ALOGPS_LOGS> -4.53 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.944677784521254 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.18068547992103 > <JCHEM_PKA_STRONGEST_BASIC> -3.126035051846828 > <JCHEM_POLAR_SURFACE_AREA> 162.98 > <JCHEM_REFRACTIVITY> 162.98620000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.89e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,3S,6R,7S,8S,11R,13S)-6-[(3R,4R,6R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.4.0.0^{1,3}.0^{3,8}]pentadecane-7-carbaldehyde > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043391 (15,16-seco-cimiterpene B)RDKit 3D 101106 0 0 0 0 0 0 0 0999 V2000 0.0096 -4.3485 2.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -3.9146 2.3749 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0068 -3.0019 3.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4425 -2.5883 3.1074 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9621 -1.4871 4.0618 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3010 -0.2490 3.7579 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 -1.3089 4.0622 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9126 -0.2437 5.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0915 -0.9317 2.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 -2.5502 4.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -2.0839 1.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 -3.0109 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 -3.6577 0.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 -3.1486 1.0093 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7361 -3.6689 -0.3106 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1516 -5.1355 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8126 -3.6875 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -2.3177 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 -1.3075 -0.9102 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2668 -0.9616 -1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8203 0.0649 -0.8272 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7028 0.3245 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5498 1.5739 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 2.7888 -0.0679 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5346 3.9333 -0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 4.8054 0.9509 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9108 4.1461 2.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 5.0068 3.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7845 6.2189 3.0995 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6642 7.1036 4.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4167 6.9609 1.8142 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3669 8.0140 1.5878 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 5.9987 0.6303 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9500 6.7067 -0.5383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 2.5904 -1.3872 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9609 3.8306 -1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 2.5368 -2.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 1.2882 -1.2548 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1367 1.0203 -2.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5887 -0.3244 -2.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 -1.2768 -1.3629 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9488 -2.7228 -1.6131 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4151 -2.5877 -2.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 -3.3404 -2.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 -4.1161 -3.6311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 -5.2201 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 -3.5377 2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 -4.6669 3.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 -4.8230 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 -3.5114 4.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 -2.1090 3.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0916 -3.4713 3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6672 -1.7663 5.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -0.1427 2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 0.7456 4.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0034 -0.1720 5.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5471 -0.5108 6.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1703 -0.7500 2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -1.7496 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6268 -0.0300 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0684 -2.4351 4.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 -2.1300 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5589 -5.5807 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 -5.7656 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 -5.2330 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 -4.0992 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 -4.3818 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 -2.4613 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 -1.9263 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -0.7917 -2.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 -1.4434 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 -0.5121 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 0.4208 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 1.4361 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1158 1.7390 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 2.9330 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 5.1475 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 5.3124 3.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 4.4279 4.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8310 5.8943 3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 7.9088 3.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 7.4591 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 8.3242 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4129 5.6516 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 6.0173 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 3.7909 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 4.7577 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2362 3.9134 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 1.6225 -2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 2.5856 -3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 3.3858 -2.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2835 1.4624 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 1.0800 -3.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 1.8129 -2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 -0.8159 -3.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -0.1143 -2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 -0.8370 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 -1.9048 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 -2.1845 -3.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 -3.5548 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -3.0914 -2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 33 31 1 0 31 29 1 0 8 7 1 0 19 18 1 1 41 42 1 0 15 17 1 0 17 18 1 0 15 42 1 0 7 5 1 0 5 4 1 0 14 15 1 0 14 12 1 0 23 24 1 0 29 28 1 0 28 27 1 0 27 26 1 0 14 2 1 0 12 11 1 0 4 3 1 0 3 2 1 0 4 11 1 0 29 30 1 0 23 22 1 0 35 36 1 6 24 35 1 0 35 37 1 0 24 25 1 0 35 38 1 0 19 20 1 0 21 20 1 6 21 22 1 0 42 43 1 0 21 38 1 0 2 1 1 0 5 6 1 0 31 32 1 0 7 9 1 0 33 34 1 0 7 10 1 1 14 62 1 1 21 19 1 0 15 16 1 6 38 39 1 0 12 13 2 0 39 40 1 0 4 52 1 6 40 41 1 0 42 44 1 6 19 41 1 0 44 45 2 0 26 33 1 0 44101 1 0 26 25 1 0 30 81 1 0 26 77 1 1 29 80 1 6 31 82 1 1 32 83 1 0 33 84 1 6 34 85 1 0 28 78 1 0 28 79 1 0 8 55 1 0 8 56 1 0 8 57 1 0 5 53 1 1 23 74 1 0 23 75 1 0 24 76 1 1 22 72 1 0 22 73 1 0 38 92 1 1 39 93 1 0 39 94 1 0 40 95 1 0 40 96 1 0 41 97 1 1 17 66 1 0 17 67 1 0 18 68 1 0 18 69 1 0 3 50 1 0 3 51 1 0 2 49 1 6 36 86 1 0 36 87 1 0 36 88 1 0 37 89 1 0 37 90 1 0 37 91 1 0 20 70 1 0 20 71 1 0 43 98 1 0 43 99 1 0 43100 1 0 1 46 1 0 1 47 1 0 1 48 1 0 6 54 1 0 9 58 1 0 9 59 1 0 9 60 1 0 10 61 1 0 16 63 1 0 16 64 1 0 16 65 1 0 M END PDB for NP0043391 (15,16-seco-cimiterpene B)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 0.010 -4.348 2.876 0.00 0.00 C+0 HETATM 2 C UNK 0 1.382 -3.915 2.375 0.00 0.00 C+0 HETATM 3 C UNK 0 2.007 -3.002 3.466 0.00 0.00 C+0 HETATM 4 C UNK 0 3.442 -2.588 3.107 0.00 0.00 C+0 HETATM 5 C UNK 0 3.962 -1.487 4.062 0.00 0.00 C+0 HETATM 6 O UNK 0 3.301 -0.249 3.758 0.00 0.00 O+0 HETATM 7 C UNK 0 5.509 -1.309 4.062 0.00 0.00 C+0 HETATM 8 C UNK 0 5.913 -0.244 5.092 0.00 0.00 C+0 HETATM 9 C UNK 0 6.091 -0.932 2.696 0.00 0.00 C+0 HETATM 10 O UNK 0 6.101 -2.550 4.471 0.00 0.00 O+0 HETATM 11 O UNK 0 3.479 -2.084 1.759 0.00 0.00 O+0 HETATM 12 C UNK 0 3.006 -3.011 0.879 0.00 0.00 C+0 HETATM 13 O UNK 0 3.753 -3.658 0.166 0.00 0.00 O+0 HETATM 14 C UNK 0 1.486 -3.149 1.009 0.00 0.00 C+0 HETATM 15 C UNK 0 0.736 -3.669 -0.311 0.00 0.00 C+0 HETATM 16 C UNK 0 1.152 -5.136 -0.588 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.813 -3.688 -0.101 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.408 -2.318 0.189 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.121 -1.308 -0.910 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.267 -0.962 -1.847 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.820 0.065 -0.827 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.703 0.325 0.386 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.550 1.574 0.240 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.679 2.789 -0.068 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.535 3.933 -0.185 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.476 4.805 0.951 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.911 4.146 2.137 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.871 5.007 3.278 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.785 6.219 3.099 0.00 0.00 C+0 HETATM 30 O UNK 0 -4.664 7.104 4.214 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.417 6.961 1.814 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.367 8.014 1.588 0.00 0.00 O+0 HETATM 33 C UNK 0 -4.395 5.999 0.630 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.950 6.707 -0.538 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.870 2.590 -1.387 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.961 3.831 -1.574 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.819 2.537 -2.610 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.990 1.288 -1.255 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.137 1.020 -2.507 0.00 0.00 C+0 HETATM 40 C UNK 0 0.589 -0.324 -2.553 0.00 0.00 C+0 HETATM 41 C UNK 0 0.349 -1.277 -1.363 0.00 0.00 C+0 HETATM 42 C UNK 0 0.949 -2.723 -1.613 0.00 0.00 C+0 HETATM 43 C UNK 0 2.415 -2.588 -2.082 0.00 0.00 C+0 HETATM 44 C UNK 0 0.212 -3.340 -2.825 0.00 0.00 C+0 HETATM 45 O UNK 0 0.721 -4.116 -3.631 0.00 0.00 O+0 HETATM 46 H UNK 0 -0.354 -5.220 2.327 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.721 -3.538 2.823 0.00 0.00 H+0 HETATM 48 H UNK 0 0.062 -4.667 3.924 0.00 0.00 H+0 HETATM 49 H UNK 0 1.999 -4.823 2.317 0.00 0.00 H+0 HETATM 50 H UNK 0 2.011 -3.511 4.437 0.00 0.00 H+0 HETATM 51 H UNK 0 1.377 -2.109 3.573 0.00 0.00 H+0 HETATM 52 H UNK 0 4.092 -3.471 3.170 0.00 0.00 H+0 HETATM 53 H UNK 0 3.667 -1.766 5.082 0.00 0.00 H+0 HETATM 54 H UNK 0 3.358 -0.143 2.789 0.00 0.00 H+0 HETATM 55 H UNK 0 5.523 0.746 4.832 0.00 0.00 H+0 HETATM 56 H UNK 0 7.003 -0.172 5.175 0.00 0.00 H+0 HETATM 57 H UNK 0 5.547 -0.511 6.090 0.00 0.00 H+0 HETATM 58 H UNK 0 7.170 -0.750 2.773 0.00 0.00 H+0 HETATM 59 H UNK 0 5.985 -1.750 1.977 0.00 0.00 H+0 HETATM 60 H UNK 0 5.627 -0.030 2.286 0.00 0.00 H+0 HETATM 61 H UNK 0 7.068 -2.435 4.470 0.00 0.00 H+0 HETATM 62 H UNK 0 1.119 -2.130 1.181 0.00 0.00 H+0 HETATM 63 H UNK 0 0.559 -5.581 -1.394 0.00 0.00 H+0 HETATM 64 H UNK 0 0.991 -5.766 0.294 0.00 0.00 H+0 HETATM 65 H UNK 0 2.201 -5.233 -0.870 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.311 -4.099 -0.988 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.111 -4.382 0.681 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.488 -2.461 0.313 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.042 -1.926 1.143 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.077 -0.792 -2.901 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.230 -1.443 -1.698 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.384 -0.512 0.575 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.062 0.421 1.272 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.309 1.436 -0.539 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.116 1.739 1.163 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.965 2.933 0.756 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.438 5.147 1.062 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.836 5.312 3.474 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.190 4.428 4.151 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.831 5.894 3.049 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.157 7.909 3.954 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.445 7.459 1.925 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.190 8.324 0.676 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.413 5.652 0.413 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.846 6.017 -1.225 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.403 3.791 -2.515 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.545 4.758 -1.595 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.236 3.913 -0.756 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.419 1.623 -2.627 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.268 2.586 -3.554 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.511 3.386 -2.619 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.284 1.462 -0.429 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.751 1.080 -3.411 0.00 0.00 H+0 HETATM 94 H UNK 0 0.614 1.813 -2.614 0.00 0.00 H+0 HETATM 95 H UNK 0 0.314 -0.816 -3.494 0.00 0.00 H+0 HETATM 96 H UNK 0 1.662 -0.114 -2.637 0.00 0.00 H+0 HETATM 97 H UNK 0 0.907 -0.837 -0.525 0.00 0.00 H+0 HETATM 98 H UNK 0 2.987 -1.905 -1.449 0.00 0.00 H+0 HETATM 99 H UNK 0 2.479 -2.184 -3.101 0.00 0.00 H+0 HETATM 100 H UNK 0 2.923 -3.555 -2.132 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.856 -3.091 -2.929 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 14 3 1 49 CONECT 3 4 2 50 51 CONECT 4 5 3 11 52 CONECT 5 7 4 6 53 CONECT 6 5 54 CONECT 7 8 5 9 10 CONECT 8 7 55 56 57 CONECT 9 7 58 59 60 CONECT 10 7 61 CONECT 11 12 4 CONECT 12 14 11 13 CONECT 13 12 CONECT 14 15 12 2 62 CONECT 15 17 42 14 16 CONECT 16 15 63 64 65 CONECT 17 15 18 66 67 CONECT 18 19 17 68 69 CONECT 19 18 20 21 41 CONECT 20 19 21 70 71 CONECT 21 20 22 38 19 CONECT 22 23 21 72 73 CONECT 23 24 22 74 75 CONECT 24 23 35 25 76 CONECT 25 24 26 CONECT 26 27 33 25 77 CONECT 27 28 26 CONECT 28 29 27 78 79 CONECT 29 31 28 30 80 CONECT 30 29 81 CONECT 31 33 29 32 82 CONECT 32 31 83 CONECT 33 31 34 26 84 CONECT 34 33 85 CONECT 35 36 24 37 38 CONECT 36 35 86 87 88 CONECT 37 35 89 90 91 CONECT 38 35 21 39 92 CONECT 39 38 40 93 94 CONECT 40 39 41 95 96 CONECT 41 42 40 19 97 CONECT 42 41 15 43 44 CONECT 43 42 98 99 100 CONECT 44 42 45 101 CONECT 45 44 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 2 CONECT 50 3 CONECT 51 3 CONECT 52 4 CONECT 53 5 CONECT 54 6 CONECT 55 8 CONECT 56 8 CONECT 57 8 CONECT 58 9 CONECT 59 9 CONECT 60 9 CONECT 61 10 CONECT 62 14 CONECT 63 16 CONECT 64 16 CONECT 65 16 CONECT 66 17 CONECT 67 17 CONECT 68 18 CONECT 69 18 CONECT 70 20 CONECT 71 20 CONECT 72 22 CONECT 73 22 CONECT 74 23 CONECT 75 23 CONECT 76 24 CONECT 77 26 CONECT 78 28 CONECT 79 28 CONECT 80 29 CONECT 81 30 CONECT 82 31 CONECT 83 32 CONECT 84 33 CONECT 85 34 CONECT 86 36 CONECT 87 36 CONECT 88 36 CONECT 89 37 CONECT 90 37 CONECT 91 37 CONECT 92 38 CONECT 93 39 CONECT 94 39 CONECT 95 40 CONECT 96 40 CONECT 97 41 CONECT 98 43 CONECT 99 43 CONECT 100 43 CONECT 101 44 MASTER 0 0 0 0 0 0 0 0 101 0 212 0 END SMILES for NP0043391 (15,16-seco-cimiterpene B)[H]O[C@@]([H])([C@]1([H])OC(=O)[C@]([H])([C@]([H])(C([H])([H])[H])C1([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[C@@]22C([H])([H])C([H])([H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]1(C([H])=O)C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0043391 (15,16-seco-cimiterpene B)InChI=1S/C35H56O10/c1-18-14-20(27(40)31(4,5)42)44-28(41)24(18)32(6)12-13-35-16-34(35)11-10-23(45-29-26(39)25(38)19(37)15-43-29)30(2,3)21(34)8-9-22(35)33(32,7)17-36/h17-27,29,37-40,42H,8-16H2,1-7H3/t18-,19-,20-,21+,22-,23+,24+,25+,26-,27+,29+,32-,33+,34-,35+/m1/s1 3D Structure for NP0043391 (15,16-seco-cimiterpene B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C35H56O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 636.8230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 636.38735 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,3S,6R,7S,8S,11R,13S)-6-[(3R,4R,6R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.4.0.0^{1,3}.0^{3,8}]pentadecane-7-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,3S,6R,7S,8S,11R,13S)-6-[(3R,4R,6R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.4.0.0^{1,3}.0^{3,8}]pentadecane-7-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]([H])([C@]1([H])OC(=O)[C@]([H])([C@]([H])(C([H])([H])[H])C1([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[C@@]22C([H])([H])C([H])([H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]1(C([H])=O)C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H56O10/c1-18-14-20(27(40)31(4,5)42)44-28(41)24(18)32(6)12-13-35-16-34(35)11-10-23(45-29-26(39)25(38)19(37)15-43-29)30(2,3)21(34)8-9-22(35)33(32,7)17-36/h17-27,29,37-40,42H,8-16H2,1-7H3/t18-,19-,20-,21+,22-,23+,24+,25+,26-,27+,29+,32-,33+,34-,35+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SQOTWNXPLYHYQJ-WJMOXXRZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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