Showing NP-Card for lancifonin C (NP0043114)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:36:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043114 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | lancifonin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | lancifonin C is found in Schisandra lancifolia. It was first documented in 2014 (Shi, Y.-M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043114 (lancifonin C)Mrv1652306212102363D 74 80 0 0 0 0 999 V2000 3.3777 -0.5801 -3.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 -0.1147 -3.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8386 -0.7155 -3.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 0.1588 -2.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 -0.1187 -2.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5206 0.8101 -2.2171 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4841 1.2676 -3.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2912 0.0487 -1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1159 -0.8151 -1.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1248 0.4323 0.3631 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0623 1.6513 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 -0.7118 1.2773 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1019 -2.1358 1.0633 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5764 -2.2926 1.1467 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9872 -1.3766 0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 -0.1789 0.8819 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5983 0.3256 0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 0.8848 0.7992 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3679 -0.6717 2.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -0.1035 3.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 -1.9548 2.5478 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2435 -3.1566 2.9657 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2261 -3.2383 2.5394 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4513 -3.1628 1.0115 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7264 -3.8848 0.5118 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8546 -4.0220 1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -3.2063 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 -5.2124 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -5.2856 0.1203 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3957 -5.7603 -1.2330 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1842 -4.4704 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 -4.3566 -3.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -3.4086 -1.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 -3.8731 0.2501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0660 -3.7679 0.9439 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9793 -4.6245 0.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9134 -4.2427 2.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 1.3648 -2.4559 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 1.2051 -2.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5722 2.0454 -2.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 -0.5623 -2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3672 -1.6050 -3.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 0.0616 -4.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -1.7139 -3.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8323 -1.0950 -3.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 1.7107 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2821 1.8880 -2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 0.4209 -3.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 1.8602 -4.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0846 1.4244 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 2.5126 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 1.9581 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5159 -0.4248 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7488 -0.7874 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5787 -2.7929 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4369 -2.4959 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 0.6509 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3584 1.6953 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 1.3689 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 -1.8021 3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -3.3221 4.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8192 -2.4669 3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 -4.2072 2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -2.1076 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 -3.0497 1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -4.6937 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7422 -4.4770 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 -2.1883 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 -3.1577 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 -3.7747 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5735 -5.9646 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 -6.3622 -1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 -6.2887 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 -4.6389 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 24 34 1 0 0 0 0 35 36 1 6 0 0 0 35 14 1 0 0 0 0 22 61 1 1 0 0 0 34 33 1 6 0 0 0 29 71 1 1 0 0 0 33 31 1 0 0 0 0 10 11 1 0 0 0 0 31 30 1 0 0 0 0 31 32 2 0 0 0 0 30 29 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 24 23 1 0 0 0 0 24 64 1 6 0 0 0 29 28 1 0 0 0 0 14 15 1 0 0 0 0 28 25 1 0 0 0 0 16 17 1 6 0 0 0 16 15 1 0 0 0 0 25 24 1 0 0 0 0 19 20 2 0 0 0 0 29 34 1 0 0 0 0 35 37 1 0 0 0 0 22 37 1 0 0 0 0 34 35 1 0 0 0 0 10 8 1 6 0 0 0 21 22 1 0 0 0 0 8 6 1 0 0 0 0 16 19 1 0 0 0 0 6 7 1 0 0 0 0 19 21 1 0 0 0 0 6 5 1 0 0 0 0 21 14 1 0 0 0 0 5 4 2 0 0 0 0 4 38 1 0 0 0 0 14 13 1 1 0 0 0 13 12 1 0 0 0 0 12 10 1 0 0 0 0 10 18 1 0 0 0 0 38 39 1 0 0 0 0 39 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 16 18 1 0 0 0 0 39 40 2 0 0 0 0 23 22 1 0 0 0 0 8 9 2 0 0 0 0 21 60 1 1 0 0 0 2 1 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 36 74 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 17 57 1 0 0 0 0 6 46 1 1 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 5 45 1 0 0 0 0 3 44 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 M END 3D MOL for NP0043114 (lancifonin C)RDKit 3D 74 80 0 0 0 0 0 0 0 0999 V2000 3.3777 -0.5801 -3.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 -0.1147 -3.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8386 -0.7155 -3.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 0.1588 -2.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 -0.1187 -2.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5206 0.8101 -2.2171 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4841 1.2676 -3.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2912 0.0487 -1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1159 -0.8151 -1.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1248 0.4323 0.3631 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0623 1.6513 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 -0.7118 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1019 -2.1358 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -2.2926 1.1467 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9872 -1.3766 0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 -0.1789 0.8819 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5983 0.3256 0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 0.8848 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 -0.6717 2.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -0.1035 3.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 -1.9548 2.5478 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2435 -3.1566 2.9657 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2261 -3.2383 2.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 -3.1628 1.0115 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7264 -3.8848 0.5118 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8546 -4.0220 1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -3.2063 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 -5.2124 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -5.2856 0.1203 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3957 -5.7603 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 -4.4704 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 -4.3566 -3.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -3.4086 -1.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 -3.8731 0.2501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0660 -3.7679 0.9439 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9793 -4.6245 0.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9134 -4.2427 2.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 1.3648 -2.4559 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 1.2051 -2.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5722 2.0454 -2.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 -0.5623 -2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3672 -1.6050 -3.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 0.0616 -4.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -1.7139 -3.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8323 -1.0950 -3.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 1.7107 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2821 1.8880 -2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 0.4209 -3.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 1.8602 -4.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0846 1.4244 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 2.5126 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 1.9581 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5159 -0.4248 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7488 -0.7874 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5787 -2.7929 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4369 -2.4959 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 0.6509 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3584 1.6953 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 1.3689 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 -1.8021 3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -3.3221 4.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8192 -2.4669 3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 -4.2072 2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -2.1076 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 -3.0497 1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -4.6937 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7422 -4.4770 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 -2.1883 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 -3.1577 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 -3.7747 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5735 -5.9646 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 -6.3622 -1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 -6.2887 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 -4.6389 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 24 34 1 0 35 36 1 6 35 14 1 0 22 61 1 1 34 33 1 6 29 71 1 1 33 31 1 0 10 11 1 0 31 30 1 0 31 32 2 0 30 29 1 0 25 26 1 1 25 27 1 0 24 23 1 0 24 64 1 6 29 28 1 0 14 15 1 0 28 25 1 0 16 17 1 6 16 15 1 0 25 24 1 0 19 20 2 0 29 34 1 0 35 37 1 0 22 37 1 0 34 35 1 0 10 8 1 6 21 22 1 0 8 6 1 0 16 19 1 0 6 7 1 0 19 21 1 0 6 5 1 0 21 14 1 0 5 4 2 0 4 38 1 0 14 13 1 1 13 12 1 0 12 10 1 0 10 18 1 0 38 39 1 0 39 2 1 0 2 3 2 0 3 4 1 0 16 18 1 0 39 40 2 0 23 22 1 0 8 9 2 0 21 60 1 1 2 1 1 0 23 62 1 0 23 63 1 0 30 72 1 0 30 73 1 0 13 55 1 0 13 56 1 0 12 53 1 0 12 54 1 0 18 58 1 0 18 59 1 0 36 74 1 0 11 50 1 0 11 51 1 0 11 52 1 0 26 65 1 0 26 66 1 0 26 67 1 0 27 68 1 0 27 69 1 0 27 70 1 0 17 57 1 0 6 46 1 1 7 47 1 0 7 48 1 0 7 49 1 0 5 45 1 0 3 44 1 0 1 41 1 0 1 42 1 0 1 43 1 0 M END 3D SDF for NP0043114 (lancifonin C)Mrv1652306212102363D 74 80 0 0 0 0 999 V2000 3.3777 -0.5801 -3.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 -0.1147 -3.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8386 -0.7155 -3.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 0.1588 -2.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 -0.1187 -2.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5206 0.8101 -2.2171 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4841 1.2676 -3.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2912 0.0487 -1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1159 -0.8151 -1.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1248 0.4323 0.3631 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0623 1.6513 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 -0.7118 1.2773 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1019 -2.1358 1.0633 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5764 -2.2926 1.1467 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9872 -1.3766 0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 -0.1789 0.8819 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5983 0.3256 0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 0.8848 0.7992 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3679 -0.6717 2.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -0.1035 3.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 -1.9548 2.5478 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2435 -3.1566 2.9657 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2261 -3.2383 2.5394 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4513 -3.1628 1.0115 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7264 -3.8848 0.5118 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8546 -4.0220 1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -3.2063 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 -5.2124 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -5.2856 0.1203 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3957 -5.7603 -1.2330 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1842 -4.4704 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 -4.3566 -3.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -3.4086 -1.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 -3.8731 0.2501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0660 -3.7679 0.9439 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9793 -4.6245 0.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9134 -4.2427 2.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 1.3648 -2.4559 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 1.2051 -2.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5722 2.0454 -2.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 -0.5623 -2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3672 -1.6050 -3.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 0.0616 -4.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -1.7139 -3.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8323 -1.0950 -3.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 1.7107 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2821 1.8880 -2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 0.4209 -3.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 1.8602 -4.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0846 1.4244 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 2.5126 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 1.9581 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5159 -0.4248 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7488 -0.7874 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5787 -2.7929 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4369 -2.4959 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 0.6509 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3584 1.6953 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 1.3689 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 -1.8021 3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -3.3221 4.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8192 -2.4669 3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 -4.2072 2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -2.1076 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 -3.0497 1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -4.6937 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7422 -4.4770 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 -2.1883 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 -3.1577 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 -3.7747 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5735 -5.9646 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 -6.3622 -1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 -6.2887 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 -4.6389 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 24 34 1 0 0 0 0 35 36 1 6 0 0 0 35 14 1 0 0 0 0 22 61 1 1 0 0 0 34 33 1 6 0 0 0 29 71 1 1 0 0 0 33 31 1 0 0 0 0 10 11 1 0 0 0 0 31 30 1 0 0 0 0 31 32 2 0 0 0 0 30 29 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 24 23 1 0 0 0 0 24 64 1 6 0 0 0 29 28 1 0 0 0 0 14 15 1 0 0 0 0 28 25 1 0 0 0 0 16 17 1 6 0 0 0 16 15 1 0 0 0 0 25 24 1 0 0 0 0 19 20 2 0 0 0 0 29 34 1 0 0 0 0 35 37 1 0 0 0 0 22 37 1 0 0 0 0 34 35 1 0 0 0 0 10 8 1 6 0 0 0 21 22 1 0 0 0 0 8 6 1 0 0 0 0 16 19 1 0 0 0 0 6 7 1 0 0 0 0 19 21 1 0 0 0 0 6 5 1 0 0 0 0 21 14 1 0 0 0 0 5 4 2 0 0 0 0 4 38 1 0 0 0 0 14 13 1 1 0 0 0 13 12 1 0 0 0 0 12 10 1 0 0 0 0 10 18 1 0 0 0 0 38 39 1 0 0 0 0 39 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 16 18 1 0 0 0 0 39 40 2 0 0 0 0 23 22 1 0 0 0 0 8 9 2 0 0 0 0 21 60 1 1 0 0 0 2 1 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 36 74 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 17 57 1 0 0 0 0 6 46 1 1 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 5 45 1 0 0 0 0 3 44 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 M END > <DATABASE_ID> NP0043114 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]12O[C@]3(C([H])([H])C([H])([H])[C@@](C(=O)[C@@]([H])(C(\[H])=C4/OC(=O)C(=C4[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C1([H])[H])[C@]([H])(C2=O)[C@@]1([H])O[C@]3(O[H])[C@]23OC(=O)C([H])([H])[C@@]2([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H34O11/c1-13(8-15-9-14(2)23(33)36-15)21(31)25(5)6-7-26-20(22(32)27(34,12-25)40-26)16-10-17-24(3,4)38-18-11-19(30)39-28(17,18)29(26,35)37-16/h8-9,13,16-18,20,34-35H,6-7,10-12H2,1-5H3/b15-8-/t13-,16+,17+,18-,20+,25+,26-,27+,28-,29+/m1/s1 > <INCHI_KEY> BJXLGPZZSAECJW-KKUWLPIBSA-N > <FORMULA> C29H34O11 > <MOLECULAR_WEIGHT> 558.58 > <EXACT_MASS> 558.210111915 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 53.62913710015222 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,6R,9S,11S,12R,14S,16S,19R)-1,14-dihydroxy-8,8,16-trimethyl-16-[(2R)-2-{[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}propanoyl]-3,7,20,21-tetraoxahexacyclo[9.8.1.1^{14,19}.0^{2,6}.0^{2,9}.0^{12,19}]henicosane-4,13-dione > <ALOGPS_LOGP> 1.52 > <JCHEM_LOGP> 2.5735171763333304 > <ALOGPS_LOGS> -3.03 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.207398577901413 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.221163544028157 > <JCHEM_PKA_STRONGEST_BASIC> -3.867870770568841 > <JCHEM_POLAR_SURFACE_AREA> 154.89 > <JCHEM_REFRACTIVITY> 135.45420000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.20e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,6R,9S,11S,12R,14S,16S,19R)-1,14-dihydroxy-8,8,16-trimethyl-16-[(2R)-2-{[(2Z)-4-methyl-5-oxofuran-2-ylidene]methyl}propanoyl]-3,7,20,21-tetraoxahexacyclo[9.8.1.1^{14,19}.0^{2,6}.0^{2,9}.0^{12,19}]henicosane-4,13-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043114 (lancifonin C)RDKit 3D 74 80 0 0 0 0 0 0 0 0999 V2000 3.3777 -0.5801 -3.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 -0.1147 -3.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8386 -0.7155 -3.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 0.1588 -2.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 -0.1187 -2.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5206 0.8101 -2.2171 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4841 1.2676 -3.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2912 0.0487 -1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1159 -0.8151 -1.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1248 0.4323 0.3631 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0623 1.6513 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 -0.7118 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1019 -2.1358 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -2.2926 1.1467 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9872 -1.3766 0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 -0.1789 0.8819 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5983 0.3256 0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 0.8848 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 -0.6717 2.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -0.1035 3.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 -1.9548 2.5478 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2435 -3.1566 2.9657 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2261 -3.2383 2.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 -3.1628 1.0115 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7264 -3.8848 0.5118 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8546 -4.0220 1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -3.2063 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 -5.2124 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -5.2856 0.1203 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3957 -5.7603 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 -4.4704 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 -4.3566 -3.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -3.4086 -1.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 -3.8731 0.2501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0660 -3.7679 0.9439 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9793 -4.6245 0.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9134 -4.2427 2.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 1.3648 -2.4559 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 1.2051 -2.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5722 2.0454 -2.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 -0.5623 -2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3672 -1.6050 -3.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 0.0616 -4.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -1.7139 -3.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8323 -1.0950 -3.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 1.7107 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2821 1.8880 -2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 0.4209 -3.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 1.8602 -4.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0846 1.4244 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 2.5126 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 1.9581 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5159 -0.4248 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7488 -0.7874 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5787 -2.7929 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4369 -2.4959 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 0.6509 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3584 1.6953 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 1.3689 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 -1.8021 3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -3.3221 4.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8192 -2.4669 3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 -4.2072 2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -2.1076 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 -3.0497 1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -4.6937 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7422 -4.4770 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 -2.1883 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 -3.1577 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 -3.7747 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5735 -5.9646 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 -6.3622 -1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 -6.2887 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 -4.6389 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 24 34 1 0 35 36 1 6 35 14 1 0 22 61 1 1 34 33 1 6 29 71 1 1 33 31 1 0 10 11 1 0 31 30 1 0 31 32 2 0 30 29 1 0 25 26 1 1 25 27 1 0 24 23 1 0 24 64 1 6 29 28 1 0 14 15 1 0 28 25 1 0 16 17 1 6 16 15 1 0 25 24 1 0 19 20 2 0 29 34 1 0 35 37 1 0 22 37 1 0 34 35 1 0 10 8 1 6 21 22 1 0 8 6 1 0 16 19 1 0 6 7 1 0 19 21 1 0 6 5 1 0 21 14 1 0 5 4 2 0 4 38 1 0 14 13 1 1 13 12 1 0 12 10 1 0 10 18 1 0 38 39 1 0 39 2 1 0 2 3 2 0 3 4 1 0 16 18 1 0 39 40 2 0 23 22 1 0 8 9 2 0 21 60 1 1 2 1 1 0 23 62 1 0 23 63 1 0 30 72 1 0 30 73 1 0 13 55 1 0 13 56 1 0 12 53 1 0 12 54 1 0 18 58 1 0 18 59 1 0 36 74 1 0 11 50 1 0 11 51 1 0 11 52 1 0 26 65 1 0 26 66 1 0 26 67 1 0 27 68 1 0 27 69 1 0 27 70 1 0 17 57 1 0 6 46 1 1 7 47 1 0 7 48 1 0 7 49 1 0 5 45 1 0 3 44 1 0 1 41 1 0 1 42 1 0 1 43 1 0 M END PDB for NP0043114 (lancifonin C)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 3.378 -0.580 -3.537 0.00 0.00 C+0 HETATM 2 C UNK 0 2.016 -0.115 -3.212 0.00 0.00 C+0 HETATM 3 C UNK 0 0.839 -0.716 -3.334 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.175 0.159 -2.860 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.481 -0.119 -2.783 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.521 0.810 -2.217 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.484 1.268 -3.312 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.291 0.049 -1.132 0.00 0.00 C+0 HETATM 9 O UNK 0 -4.116 -0.815 -1.458 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.125 0.432 0.363 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.062 1.651 0.555 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.660 -0.712 1.277 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.102 -2.136 1.063 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.576 -2.293 1.147 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.987 -1.377 0.216 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.616 -0.179 0.882 0.00 0.00 C+0 HETATM 17 O UNK 0 0.598 0.326 0.364 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.706 0.885 0.799 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.368 -0.672 2.302 0.00 0.00 C+0 HETATM 20 O UNK 0 0.343 -0.104 3.122 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.064 -1.955 2.548 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.244 -3.157 2.966 0.00 0.00 C+0 HETATM 23 C UNK 0 1.226 -3.238 2.539 0.00 0.00 C+0 HETATM 24 C UNK 0 1.451 -3.163 1.012 0.00 0.00 C+0 HETATM 25 C UNK 0 2.726 -3.885 0.512 0.00 0.00 C+0 HETATM 26 C UNK 0 3.855 -4.022 1.540 0.00 0.00 C+0 HETATM 27 C UNK 0 3.322 -3.206 -0.734 0.00 0.00 C+0 HETATM 28 O UNK 0 2.307 -5.212 0.133 0.00 0.00 O+0 HETATM 29 C UNK 0 0.863 -5.286 0.120 0.00 0.00 C+0 HETATM 30 C UNK 0 0.396 -5.760 -1.233 0.00 0.00 C+0 HETATM 31 C UNK 0 0.184 -4.470 -1.960 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.007 -4.357 -3.162 0.00 0.00 O+0 HETATM 33 O UNK 0 0.246 -3.409 -1.107 0.00 0.00 O+0 HETATM 34 C UNK 0 0.326 -3.873 0.250 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.066 -3.768 0.944 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.979 -4.625 0.283 0.00 0.00 O+0 HETATM 37 O UNK 0 -0.913 -4.243 2.293 0.00 0.00 O+0 HETATM 38 O UNK 0 0.376 1.365 -2.456 0.00 0.00 O+0 HETATM 39 C UNK 0 1.726 1.205 -2.637 0.00 0.00 C+0 HETATM 40 O UNK 0 2.572 2.045 -2.373 0.00 0.00 O+0 HETATM 41 H UNK 0 4.014 -0.562 -2.647 0.00 0.00 H+0 HETATM 42 H UNK 0 3.367 -1.605 -3.922 0.00 0.00 H+0 HETATM 43 H UNK 0 3.832 0.062 -4.298 0.00 0.00 H+0 HETATM 44 H UNK 0 0.667 -1.714 -3.710 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.832 -1.095 -3.119 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.075 1.711 -1.790 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.282 1.888 -2.890 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.961 0.421 -3.820 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.960 1.860 -4.070 0.00 0.00 H+0 HETATM 50 H UNK 0 -5.085 1.424 0.230 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.722 2.513 -0.031 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.107 1.958 1.607 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.516 -0.425 2.327 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.749 -0.787 1.149 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.579 -2.793 1.803 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.437 -2.496 0.085 0.00 0.00 H+0 HETATM 57 H UNK 0 1.126 0.651 1.119 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.358 1.695 0.148 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.782 1.369 1.784 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.886 -1.802 3.256 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.317 -3.322 4.046 0.00 0.00 H+0 HETATM 62 H UNK 0 1.819 -2.467 3.043 0.00 0.00 H+0 HETATM 63 H UNK 0 1.585 -4.207 2.906 0.00 0.00 H+0 HETATM 64 H UNK 0 1.516 -2.108 0.731 0.00 0.00 H+0 HETATM 65 H UNK 0 4.144 -3.050 1.951 0.00 0.00 H+0 HETATM 66 H UNK 0 3.584 -4.694 2.361 0.00 0.00 H+0 HETATM 67 H UNK 0 4.742 -4.477 1.084 0.00 0.00 H+0 HETATM 68 H UNK 0 3.656 -2.188 -0.508 0.00 0.00 H+0 HETATM 69 H UNK 0 2.619 -3.158 -1.568 0.00 0.00 H+0 HETATM 70 H UNK 0 4.181 -3.775 -1.111 0.00 0.00 H+0 HETATM 71 H UNK 0 0.574 -5.965 0.928 0.00 0.00 H+0 HETATM 72 H UNK 0 1.149 -6.362 -1.748 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.559 -6.289 -1.177 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.794 -4.639 0.811 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 39 3 1 CONECT 3 2 4 44 CONECT 4 5 38 3 CONECT 5 6 4 45 CONECT 6 8 7 5 46 CONECT 7 6 47 48 49 CONECT 8 10 6 9 CONECT 9 8 CONECT 10 11 8 12 18 CONECT 11 10 50 51 52 CONECT 12 13 10 53 54 CONECT 13 14 12 55 56 CONECT 14 35 15 21 13 CONECT 15 14 16 CONECT 16 17 15 19 18 CONECT 17 16 57 CONECT 18 10 16 58 59 CONECT 19 20 16 21 CONECT 20 19 CONECT 21 22 19 14 60 CONECT 22 61 37 21 23 CONECT 23 24 22 62 63 CONECT 24 34 23 64 25 CONECT 25 26 27 28 24 CONECT 26 25 65 66 67 CONECT 27 25 68 69 70 CONECT 28 29 25 CONECT 29 71 30 28 34 CONECT 30 31 29 72 73 CONECT 31 33 30 32 CONECT 32 31 CONECT 33 34 31 CONECT 34 24 33 29 35 CONECT 35 36 14 37 34 CONECT 36 35 74 CONECT 37 35 22 CONECT 38 4 39 CONECT 39 38 2 40 CONECT 40 39 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 3 CONECT 45 5 CONECT 46 6 CONECT 47 7 CONECT 48 7 CONECT 49 7 CONECT 50 11 CONECT 51 11 CONECT 52 11 CONECT 53 12 CONECT 54 12 CONECT 55 13 CONECT 56 13 CONECT 57 17 CONECT 58 18 CONECT 59 18 CONECT 60 21 CONECT 61 22 CONECT 62 23 CONECT 63 23 CONECT 64 24 CONECT 65 26 CONECT 66 26 CONECT 67 26 CONECT 68 27 CONECT 69 27 CONECT 70 27 CONECT 71 29 CONECT 72 30 CONECT 73 30 CONECT 74 36 MASTER 0 0 0 0 0 0 0 0 74 0 160 0 END SMILES for NP0043114 (lancifonin C)[H]O[C@]12O[C@]3(C([H])([H])C([H])([H])[C@@](C(=O)[C@@]([H])(C(\[H])=C4/OC(=O)C(=C4[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C1([H])[H])[C@]([H])(C2=O)[C@@]1([H])O[C@]3(O[H])[C@]23OC(=O)C([H])([H])[C@@]2([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C1([H])[H] INCHI for NP0043114 (lancifonin C)InChI=1S/C29H34O11/c1-13(8-15-9-14(2)23(33)36-15)21(31)25(5)6-7-26-20(22(32)27(34,12-25)40-26)16-10-17-24(3,4)38-18-11-19(30)39-28(17,18)29(26,35)37-16/h8-9,13,16-18,20,34-35H,6-7,10-12H2,1-5H3/b15-8-/t13-,16+,17+,18-,20+,25+,26-,27+,28-,29+/m1/s1 3D Structure for NP0043114 (lancifonin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H34O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 558.5800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 558.21011 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R,6R,9S,11S,12R,14S,16S,19R)-1,14-dihydroxy-8,8,16-trimethyl-16-[(2R)-2-{[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}propanoyl]-3,7,20,21-tetraoxahexacyclo[9.8.1.1^{14,19}.0^{2,6}.0^{2,9}.0^{12,19}]henicosane-4,13-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R,6R,9S,11S,12R,14S,16S,19R)-1,14-dihydroxy-8,8,16-trimethyl-16-[(2R)-2-{[(2Z)-4-methyl-5-oxofuran-2-ylidene]methyl}propanoyl]-3,7,20,21-tetraoxahexacyclo[9.8.1.1^{14,19}.0^{2,6}.0^{2,9}.0^{12,19}]henicosane-4,13-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]12O[C@]3(C([H])([H])C([H])([H])[C@@](C(=O)[C@@]([H])(C(\[H])=C4/OC(=O)C(=C4[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C1([H])[H])[C@]([H])(C2=O)[C@@]1([H])O[C@]3(O[H])[C@]23OC(=O)C([H])([H])[C@@]2([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H34O11/c1-13(8-15-9-14(2)23(33)36-15)21(31)25(5)6-7-26-20(22(32)27(34,12-25)40-26)16-10-17-24(3,4)38-18-11-19(30)39-28(17,18)29(26,35)37-16/h8-9,13,16-18,20,34-35H,6-7,10-12H2,1-5H3/b15-8-/t13-,16+,17+,18-,20+,25+,26-,27+,28-,29+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BJXLGPZZSAECJW-KKUWLPIBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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