Showing NP-Card for lancifonin D (NP0043115)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:36:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043115 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | lancifonin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | lancifonin D is found in Schisandra lancifolia. It was first documented in 2014 (Shi, Y.-M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043115 (lancifonin D)Mrv1652306212102363D 74 80 0 0 0 0 999 V2000 4.2333 1.1134 -2.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5759 -0.1847 -1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 -0.7469 -2.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -1.9862 -1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -2.7854 -2.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -4.0637 -1.3264 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8689 -5.2429 -2.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 -3.9104 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 -3.5845 -1.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 -4.2769 0.8355 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6448 -5.8217 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -3.7555 1.8113 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8207 -2.2713 1.7842 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3069 -1.2320 1.8316 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2020 -1.5548 0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 -2.2984 1.2647 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4247 -1.9885 0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -3.8146 1.3002 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4156 -1.7706 2.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4039 -1.7873 3.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 -1.2525 3.1390 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0400 0.1715 3.6529 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0810 1.1780 3.1459 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1196 1.3332 1.6054 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6167 2.7151 1.1165 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3234 2.6273 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 3.4533 2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 3.5226 0.9501 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 2.6880 1.0503 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5927 2.8648 -0.1824 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0839 1.7739 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 1.6474 -2.2529 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 0.9215 -0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7087 1.2410 1.0142 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2206 0.2507 1.7741 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5447 0.3731 1.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 0.6355 3.1583 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -2.2451 -0.8467 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 -1.1262 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9194 -0.9409 -0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 0.9668 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 1.7335 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 1.6673 -2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 -0.3141 -3.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -2.4888 -2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 -4.2629 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -5.3719 -2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1165 -5.1068 -3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6272 -6.1751 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 -6.2269 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 -6.1768 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3754 -6.2581 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1225 -4.0041 2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 -4.3241 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -2.0910 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3821 -2.1137 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1878 -2.3282 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -4.3167 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2441 -4.1952 2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 -1.9402 3.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 0.1927 4.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 2.1397 3.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 0.9268 3.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 0.5579 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5979 3.6270 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 2.2041 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2345 2.0232 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9177 4.3866 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 2.8427 2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0547 3.7609 2.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2665 2.9854 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 3.8370 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 2.6838 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1242 0.0466 1.9939 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 6 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 NP0043115 (lancifonin D)RDKit 3D 74 80 0 0 0 0 0 0 0 0999 V2000 4.2333 1.1134 -2.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5759 -0.1847 -1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 -0.7469 -2.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -1.9862 -1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -2.7854 -2.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -4.0637 -1.3264 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8689 -5.2429 -2.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 -3.9104 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 -3.5845 -1.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 -4.2769 0.8355 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6448 -5.8217 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -3.7555 1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 -2.2713 1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 -1.2320 1.8316 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2020 -1.5548 0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 -2.2984 1.2647 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4247 -1.9885 0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -3.8146 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4156 -1.7706 2.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4039 -1.7873 3.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 -1.2525 3.1390 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0400 0.1715 3.6529 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0810 1.1780 3.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1196 1.3332 1.6054 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6167 2.7151 1.1165 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3234 2.6273 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 3.4533 2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 3.5226 0.9501 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 2.6880 1.0503 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5927 2.8648 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 1.7739 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 1.6474 -2.2529 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 0.9215 -0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7087 1.2410 1.0142 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2206 0.2507 1.7741 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5447 0.3731 1.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 0.6355 3.1583 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -2.2451 -0.8467 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 -1.1262 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9194 -0.9409 -0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 0.9668 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 1.7335 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 1.6673 -2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 -0.3141 -3.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -2.4888 -2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 -4.2629 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -5.3719 -2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1165 -5.1068 -3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6272 -6.1751 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 -6.2269 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 -6.1768 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3754 -6.2581 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1225 -4.0041 2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 -4.3241 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -2.0910 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3821 -2.1137 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1878 -2.3282 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -4.3167 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2441 -4.1952 2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 -1.9402 3.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 0.1927 4.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 2.1397 3.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 0.9268 3.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 0.5579 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5979 3.6270 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 2.2041 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2345 2.0232 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9177 4.3866 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 2.8427 2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0547 3.7609 2.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2665 2.9854 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 3.8370 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 2.6838 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1242 0.0466 1.9939 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 6 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 NP0043115 (lancifonin D)Mrv1652306212102363D 74 80 0 0 0 0 999 V2000 4.2333 1.1134 -2.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5759 -0.1847 -1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 -0.7469 -2.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -1.9862 -1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -2.7854 -2.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -4.0637 -1.3264 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8689 -5.2429 -2.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 -3.9104 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 -3.5845 -1.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 -4.2769 0.8355 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6448 -5.8217 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -3.7555 1.8113 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8207 -2.2713 1.7842 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3069 -1.2320 1.8316 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2020 -1.5548 0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 -2.2984 1.2647 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4247 -1.9885 0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -3.8146 1.3002 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4156 -1.7706 2.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4039 -1.7873 3.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 -1.2525 3.1390 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0400 0.1715 3.6529 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0810 1.1780 3.1459 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1196 1.3332 1.6054 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6167 2.7151 1.1165 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3234 2.6273 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 3.4533 2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 3.5226 0.9501 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 2.6880 1.0503 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5927 2.8648 -0.1824 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0839 1.7739 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 1.6474 -2.2529 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 0.9215 -0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7087 1.2410 1.0142 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2206 0.2507 1.7741 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5447 0.3731 1.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 0.6355 3.1583 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -2.2451 -0.8467 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 -1.1262 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9194 -0.9409 -0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 0.9668 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 1.7335 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 1.6673 -2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 -0.3141 -3.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -2.4888 -2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 -4.2629 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -5.3719 -2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1165 -5.1068 -3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6272 -6.1751 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 -6.2269 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 -6.1768 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3754 -6.2581 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1225 -4.0041 2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 -4.3241 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -2.0910 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3821 -2.1137 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1878 -2.3282 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -4.3167 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2441 -4.1952 2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 -1.9402 3.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 0.1927 4.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 2.1397 3.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 0.9268 3.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 0.5579 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5979 3.6270 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 2.2041 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2345 2.0232 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9177 4.3866 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 2.8427 2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0547 3.7609 2.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2665 2.9854 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 3.8370 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 2.6838 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1242 0.0466 1.9939 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 6 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> NP0043115 > <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-/m0/s1 > <INCHI_KEY> BJXLGPZZSAECJW-OEMHZGETSA-N > <FORMULA> C29H34O11 > <MOLECULAR_WEIGHT> 558.58 > <EXACT_MASS> 558.210111915 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 53.81015301259792 > <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-[(2S)-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-[(2S)-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 NP0043115 (lancifonin D)RDKit 3D 74 80 0 0 0 0 0 0 0 0999 V2000 4.2333 1.1134 -2.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5759 -0.1847 -1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 -0.7469 -2.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -1.9862 -1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -2.7854 -2.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -4.0637 -1.3264 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8689 -5.2429 -2.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 -3.9104 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 -3.5845 -1.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 -4.2769 0.8355 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6448 -5.8217 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -3.7555 1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 -2.2713 1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 -1.2320 1.8316 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2020 -1.5548 0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 -2.2984 1.2647 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4247 -1.9885 0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -3.8146 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4156 -1.7706 2.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4039 -1.7873 3.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 -1.2525 3.1390 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0400 0.1715 3.6529 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0810 1.1780 3.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1196 1.3332 1.6054 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6167 2.7151 1.1165 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3234 2.6273 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 3.4533 2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 3.5226 0.9501 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 2.6880 1.0503 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5927 2.8648 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 1.7739 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 1.6474 -2.2529 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 0.9215 -0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7087 1.2410 1.0142 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2206 0.2507 1.7741 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5447 0.3731 1.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 0.6355 3.1583 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -2.2451 -0.8467 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 -1.1262 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9194 -0.9409 -0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 0.9668 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 1.7335 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 1.6673 -2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 -0.3141 -3.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -2.4888 -2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 -4.2629 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -5.3719 -2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1165 -5.1068 -3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6272 -6.1751 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 -6.2269 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 -6.1768 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3754 -6.2581 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1225 -4.0041 2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 -4.3241 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -2.0910 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3821 -2.1137 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1878 -2.3282 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -4.3167 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2441 -4.1952 2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 -1.9402 3.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 0.1927 4.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 2.1397 3.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 0.9268 3.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 0.5579 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5979 3.6270 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 2.2041 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2345 2.0232 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9177 4.3866 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 2.8427 2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0547 3.7609 2.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2665 2.9854 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 3.8370 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 2.6838 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1242 0.0466 1.9939 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 6 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 NP0043115 (lancifonin D)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 4.233 1.113 -2.119 0.00 0.00 C+0 HETATM 2 C UNK 0 3.576 -0.185 -1.875 0.00 0.00 C+0 HETATM 3 C UNK 0 2.523 -0.747 -2.456 0.00 0.00 C+0 HETATM 4 C UNK 0 2.251 -1.986 -1.820 0.00 0.00 C+0 HETATM 5 C UNK 0 1.206 -2.785 -2.067 0.00 0.00 C+0 HETATM 6 C UNK 0 0.893 -4.064 -1.326 0.00 0.00 C+0 HETATM 7 C UNK 0 0.869 -5.243 -2.296 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.482 -3.910 -0.662 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.472 -3.584 -1.332 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.657 -4.277 0.836 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.645 -5.822 0.906 0.00 0.00 C+0 HETATM 12 C UNK 0 0.430 -3.756 1.811 0.00 0.00 C+0 HETATM 13 C UNK 0 0.821 -2.271 1.784 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.307 -1.232 1.832 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.202 -1.555 0.770 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.316 -2.298 1.265 0.00 0.00 C+0 HETATM 17 O UNK 0 -3.425 -1.988 0.464 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.066 -3.815 1.300 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.416 -1.771 2.695 0.00 0.00 C+0 HETATM 20 O UNK 0 -3.404 -1.787 3.418 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.095 -1.252 3.139 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.040 0.172 3.653 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.081 1.178 3.146 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.120 1.333 1.605 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.617 2.715 1.117 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.323 2.627 -0.247 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.560 3.453 2.073 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.431 3.523 0.950 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.255 2.688 1.050 0.00 0.00 C+0 HETATM 30 C UNK 0 0.593 2.865 -0.182 0.00 0.00 C+0 HETATM 31 C UNK 0 0.084 1.774 -1.069 0.00 0.00 C+0 HETATM 32 O UNK 0 0.361 1.647 -2.253 0.00 0.00 O+0 HETATM 33 O UNK 0 -0.734 0.922 -0.386 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.709 1.241 1.014 0.00 0.00 C+0 HETATM 35 C UNK 0 0.221 0.251 1.774 0.00 0.00 C+0 HETATM 36 O UNK 0 1.545 0.373 1.283 0.00 0.00 O+0 HETATM 37 O UNK 0 0.235 0.636 3.158 0.00 0.00 O+0 HETATM 38 O UNK 0 3.203 -2.245 -0.847 0.00 0.00 O+0 HETATM 39 C UNK 0 3.997 -1.126 -0.832 0.00 0.00 C+0 HETATM 40 O UNK 0 4.919 -0.941 -0.054 0.00 0.00 O+0 HETATM 41 H UNK 0 5.279 0.967 -2.408 0.00 0.00 H+0 HETATM 42 H UNK 0 4.207 1.734 -1.218 0.00 0.00 H+0 HETATM 43 H UNK 0 3.736 1.667 -2.922 0.00 0.00 H+0 HETATM 44 H UNK 0 1.932 -0.314 -3.251 0.00 0.00 H+0 HETATM 45 H UNK 0 0.490 -2.489 -2.833 0.00 0.00 H+0 HETATM 46 H UNK 0 1.648 -4.263 -0.561 0.00 0.00 H+0 HETATM 47 H UNK 0 1.843 -5.372 -2.780 0.00 0.00 H+0 HETATM 48 H UNK 0 0.117 -5.107 -3.082 0.00 0.00 H+0 HETATM 49 H UNK 0 0.627 -6.175 -1.775 0.00 0.00 H+0 HETATM 50 H UNK 0 0.337 -6.227 0.638 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.883 -6.177 1.915 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.375 -6.258 0.214 0.00 0.00 H+0 HETATM 53 H UNK 0 0.123 -4.004 2.837 0.00 0.00 H+0 HETATM 54 H UNK 0 1.357 -4.324 1.655 0.00 0.00 H+0 HETATM 55 H UNK 0 1.525 -2.091 2.607 0.00 0.00 H+0 HETATM 56 H UNK 0 1.382 -2.114 0.863 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.188 -2.328 -0.422 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.833 -4.317 0.693 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.244 -4.195 2.316 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.648 -1.940 3.864 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.015 0.193 4.747 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.805 2.140 3.595 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.079 0.927 3.521 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.775 0.558 1.198 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.598 3.627 -0.605 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.689 2.204 -1.029 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.234 2.023 -0.183 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.918 4.387 1.621 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.432 2.843 2.328 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.055 3.761 2.994 0.00 0.00 H+0 HETATM 71 H UNK 0 0.267 2.985 1.965 0.00 0.00 H+0 HETATM 72 H UNK 0 0.443 3.837 -0.658 0.00 0.00 H+0 HETATM 73 H UNK 0 1.652 2.684 0.018 0.00 0.00 H+0 HETATM 74 H UNK 0 2.124 0.047 1.994 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 NP0043115 (lancifonin D)[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 NP0043115 (lancifonin D)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-/m0/s1 3D Structure for NP0043115 (lancifonin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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-[(2S)-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-[(2S)-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-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BJXLGPZZSAECJW-OEMHZGETSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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