Showing NP-Card for lancifonin B (NP0043113)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:36:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043113 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | lancifonin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | lancifonin B is found in Schisandra lancifolia. It was first documented in 2014 (Shi, Y.-M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043113 (lancifonin B)Mrv1652306212102363D 74 80 0 0 0 0 999 V2000 1.6506 -6.2149 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 -5.3068 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 -3.9885 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8527 -3.5907 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2533 -2.3605 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -1.0771 0.3932 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1446 -0.2006 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -0.3400 1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 0.4444 2.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 -0.6536 2.7942 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0301 -1.5899 3.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9628 0.6552 3.5399 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5733 1.8694 2.6763 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4196 1.6580 1.6828 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7628 0.5485 0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 -0.6439 1.3347 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1941 -1.4989 0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 -1.3973 2.2851 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0790 -0.0959 2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 -0.7290 2.1896 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8922 1.3252 2.3986 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8889 2.3428 1.8809 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6328 2.0551 0.5717 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7084 1.7944 -0.6410 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3280 2.1590 -2.0126 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8589 2.1181 -2.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 1.2604 -3.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9082 3.5111 -2.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 3.9115 -1.3449 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3420 4.3626 -2.0902 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1481 3.1039 -2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 2.9475 -2.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 2.1276 -1.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 2.6764 -0.5793 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0447 2.9527 0.8693 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0624 3.9356 0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 3.4915 1.6173 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 -4.7044 0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -5.7684 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -6.9347 0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 -5.6639 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 -6.7523 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3088 -6.9494 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -3.3277 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2395 -2.2603 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 -1.2588 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1148 -0.6889 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1935 0.0123 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 0.7603 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3689 -1.7893 4.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -2.5534 3.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 -1.1526 4.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 0.9779 4.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 0.4396 4.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 2.6956 3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 2.1869 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 -1.6766 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4056 -2.3373 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 -1.7289 3.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 1.4137 3.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 2.6107 2.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 2.9479 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3299 1.2192 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4461 0.7321 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2095 2.3181 -3.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 2.8991 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2482 1.1426 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 0.2157 -2.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 1.5860 -4.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 1.3018 -3.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 4.7055 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 4.7186 -3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 5.1080 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 4.2366 1.7449 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 3 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 3 2 2 0 0 0 0 2 39 1 0 0 0 0 39 38 1 0 0 0 0 38 4 1 0 0 0 0 16 18 1 0 0 0 0 2 1 1 0 0 0 0 23 22 1 0 0 0 0 39 40 2 0 0 0 0 21 60 1 1 0 0 0 8 9 2 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 6 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 NP0043113 (lancifonin B)RDKit 3D 74 80 0 0 0 0 0 0 0 0999 V2000 1.6506 -6.2149 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 -5.3068 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 -3.9885 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8527 -3.5907 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2533 -2.3605 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -1.0771 0.3932 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1446 -0.2006 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -0.3400 1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 0.4444 2.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 -0.6536 2.7942 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0301 -1.5899 3.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9628 0.6552 3.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 1.8694 2.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 1.6580 1.6828 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7628 0.5485 0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 -0.6439 1.3347 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1941 -1.4989 0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 -1.3973 2.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 -0.0959 2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 -0.7290 2.1896 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8922 1.3252 2.3986 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8889 2.3428 1.8809 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6328 2.0551 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 1.7944 -0.6410 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3280 2.1590 -2.0126 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8589 2.1181 -2.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 1.2604 -3.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9082 3.5111 -2.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 3.9115 -1.3449 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3420 4.3626 -2.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 3.1039 -2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 2.9475 -2.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 2.1276 -1.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 2.6764 -0.5793 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0447 2.9527 0.8693 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0624 3.9356 0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 3.4915 1.6173 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 -4.7044 0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -5.7684 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -6.9347 0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 -5.6639 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 -6.7523 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3088 -6.9494 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -3.3277 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2395 -2.2603 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 -1.2588 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1148 -0.6889 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1935 0.0123 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 0.7603 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3689 -1.7893 4.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -2.5534 3.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 -1.1526 4.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 0.9779 4.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 0.4396 4.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 2.6956 3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 2.1869 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 -1.6766 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4056 -2.3373 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 -1.7289 3.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 1.4137 3.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 2.6107 2.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 2.9479 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3299 1.2192 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4461 0.7321 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2095 2.3181 -3.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 2.8991 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2482 1.1426 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 0.2157 -2.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 1.5860 -4.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 1.3018 -3.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 4.7055 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 4.7186 -3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 5.1080 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 4.2366 1.7449 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 3 1 0 14 13 1 1 13 12 1 0 12 10 1 0 10 18 1 0 3 2 2 0 2 39 1 0 39 38 1 0 38 4 1 0 16 18 1 0 2 1 1 0 23 22 1 0 39 40 2 0 21 60 1 1 8 9 2 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 6 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 NP0043113 (lancifonin B)Mrv1652306212102363D 74 80 0 0 0 0 999 V2000 1.6506 -6.2149 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 -5.3068 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 -3.9885 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8527 -3.5907 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2533 -2.3605 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -1.0771 0.3932 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1446 -0.2006 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -0.3400 1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 0.4444 2.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 -0.6536 2.7942 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0301 -1.5899 3.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9628 0.6552 3.5399 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5733 1.8694 2.6763 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4196 1.6580 1.6828 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7628 0.5485 0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 -0.6439 1.3347 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1941 -1.4989 0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 -1.3973 2.2851 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0790 -0.0959 2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 -0.7290 2.1896 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8922 1.3252 2.3986 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8889 2.3428 1.8809 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6328 2.0551 0.5717 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7084 1.7944 -0.6410 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3280 2.1590 -2.0126 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8589 2.1181 -2.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 1.2604 -3.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9082 3.5111 -2.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 3.9115 -1.3449 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3420 4.3626 -2.0902 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1481 3.1039 -2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 2.9475 -2.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 2.1276 -1.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 2.6764 -0.5793 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0447 2.9527 0.8693 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0624 3.9356 0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 3.4915 1.6173 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 -4.7044 0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -5.7684 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -6.9347 0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 -5.6639 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 -6.7523 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3088 -6.9494 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -3.3277 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2395 -2.2603 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 -1.2588 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1148 -0.6889 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1935 0.0123 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 0.7603 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3689 -1.7893 4.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -2.5534 3.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 -1.1526 4.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 0.9779 4.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 0.4396 4.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 2.6956 3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 2.1869 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 -1.6766 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4056 -2.3373 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 -1.7289 3.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 1.4137 3.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 2.6107 2.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 2.9479 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3299 1.2192 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4461 0.7321 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2095 2.3181 -3.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 2.8991 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2482 1.1426 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 0.2157 -2.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 1.5860 -4.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 1.3018 -3.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 4.7055 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 4.7186 -3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 5.1080 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 4.2366 1.7449 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 3 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 3 2 2 0 0 0 0 2 39 1 0 0 0 0 39 38 1 0 0 0 0 38 4 1 0 0 0 0 16 18 1 0 0 0 0 2 1 1 0 0 0 0 23 22 1 0 0 0 0 39 40 2 0 0 0 0 21 60 1 1 0 0 0 8 9 2 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 6 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> NP0043113 > <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-GHMKTEPESA-N > <FORMULA> C29H34O11 > <MOLECULAR_WEIGHT> 558.58 > <EXACT_MASS> 558.210111915 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 54.58709695270869 > <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-{[(2E)-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-{[(2E)-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 NP0043113 (lancifonin B)RDKit 3D 74 80 0 0 0 0 0 0 0 0999 V2000 1.6506 -6.2149 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 -5.3068 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 -3.9885 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8527 -3.5907 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2533 -2.3605 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -1.0771 0.3932 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1446 -0.2006 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -0.3400 1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 0.4444 2.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 -0.6536 2.7942 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0301 -1.5899 3.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9628 0.6552 3.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 1.8694 2.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 1.6580 1.6828 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7628 0.5485 0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 -0.6439 1.3347 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1941 -1.4989 0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 -1.3973 2.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 -0.0959 2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 -0.7290 2.1896 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8922 1.3252 2.3986 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8889 2.3428 1.8809 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6328 2.0551 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 1.7944 -0.6410 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3280 2.1590 -2.0126 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8589 2.1181 -2.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 1.2604 -3.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9082 3.5111 -2.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 3.9115 -1.3449 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3420 4.3626 -2.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 3.1039 -2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 2.9475 -2.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 2.1276 -1.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 2.6764 -0.5793 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0447 2.9527 0.8693 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0624 3.9356 0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 3.4915 1.6173 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 -4.7044 0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -5.7684 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -6.9347 0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 -5.6639 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 -6.7523 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3088 -6.9494 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -3.3277 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2395 -2.2603 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 -1.2588 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1148 -0.6889 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1935 0.0123 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 0.7603 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3689 -1.7893 4.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -2.5534 3.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 -1.1526 4.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 0.9779 4.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 0.4396 4.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 2.6956 3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 2.1869 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 -1.6766 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4056 -2.3373 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 -1.7289 3.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 1.4137 3.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 2.6107 2.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 2.9479 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3299 1.2192 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4461 0.7321 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2095 2.3181 -3.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 2.8991 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2482 1.1426 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 0.2157 -2.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 1.5860 -4.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 1.3018 -3.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 4.7055 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 4.7186 -3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 5.1080 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 4.2366 1.7449 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 3 1 0 14 13 1 1 13 12 1 0 12 10 1 0 10 18 1 0 3 2 2 0 2 39 1 0 39 38 1 0 38 4 1 0 16 18 1 0 2 1 1 0 23 22 1 0 39 40 2 0 21 60 1 1 8 9 2 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 6 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 NP0043113 (lancifonin 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 1.651 -6.215 -1.163 0.00 0.00 C+0 HETATM 2 C UNK 0 2.649 -5.307 -0.564 0.00 0.00 C+0 HETATM 3 C UNK 0 2.642 -3.989 -0.404 0.00 0.00 C+0 HETATM 4 C UNK 0 3.853 -3.591 0.225 0.00 0.00 C+0 HETATM 5 C UNK 0 4.253 -2.361 0.569 0.00 0.00 C+0 HETATM 6 C UNK 0 3.484 -1.077 0.393 0.00 0.00 C+0 HETATM 7 C UNK 0 4.145 -0.201 -0.672 0.00 0.00 C+0 HETATM 8 C UNK 0 3.449 -0.340 1.740 0.00 0.00 C+0 HETATM 9 O UNK 0 4.359 0.444 2.043 0.00 0.00 O+0 HETATM 10 C UNK 0 2.351 -0.654 2.794 0.00 0.00 C+0 HETATM 11 C UNK 0 3.030 -1.590 3.826 0.00 0.00 C+0 HETATM 12 C UNK 0 1.963 0.655 3.540 0.00 0.00 C+0 HETATM 13 C UNK 0 1.573 1.869 2.676 0.00 0.00 C+0 HETATM 14 C UNK 0 0.420 1.658 1.683 0.00 0.00 C+0 HETATM 15 O UNK 0 0.763 0.549 0.839 0.00 0.00 O+0 HETATM 16 C UNK 0 0.165 -0.644 1.335 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.194 -1.499 0.267 0.00 0.00 O+0 HETATM 18 C UNK 0 1.094 -1.397 2.285 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.079 -0.096 2.021 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.114 -0.729 2.190 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.892 1.325 2.399 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.889 2.343 1.881 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.633 2.055 0.572 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.708 1.794 -0.641 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.328 2.159 -2.013 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.859 2.118 -2.077 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.797 1.260 -3.143 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.908 3.511 -2.289 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.889 3.912 -1.345 0.00 0.00 C+0 HETATM 30 C UNK 0 0.342 4.363 -2.090 0.00 0.00 C+0 HETATM 31 C UNK 0 1.148 3.104 -2.160 0.00 0.00 C+0 HETATM 32 O UNK 0 2.157 2.947 -2.830 0.00 0.00 O+0 HETATM 33 O UNK 0 0.605 2.128 -1.375 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.456 2.676 -0.579 0.00 0.00 C+0 HETATM 35 C UNK 0 0.045 2.953 0.869 0.00 0.00 C+0 HETATM 36 O UNK 0 1.062 3.936 0.831 0.00 0.00 O+0 HETATM 37 O UNK 0 -1.058 3.491 1.617 0.00 0.00 O+0 HETATM 38 O UNK 0 4.651 -4.704 0.462 0.00 0.00 O+0 HETATM 39 C UNK 0 3.927 -5.768 -0.009 0.00 0.00 C+0 HETATM 40 O UNK 0 4.283 -6.935 0.029 0.00 0.00 O+0 HETATM 41 H UNK 0 0.775 -5.664 -1.520 0.00 0.00 H+0 HETATM 42 H UNK 0 2.080 -6.752 -2.014 0.00 0.00 H+0 HETATM 43 H UNK 0 1.309 -6.949 -0.427 0.00 0.00 H+0 HETATM 44 H UNK 0 1.846 -3.328 -0.714 0.00 0.00 H+0 HETATM 45 H UNK 0 5.239 -2.260 1.025 0.00 0.00 H+0 HETATM 46 H UNK 0 2.465 -1.259 0.054 0.00 0.00 H+0 HETATM 47 H UNK 0 4.115 -0.689 -1.653 0.00 0.00 H+0 HETATM 48 H UNK 0 5.194 0.012 -0.435 0.00 0.00 H+0 HETATM 49 H UNK 0 3.624 0.760 -0.758 0.00 0.00 H+0 HETATM 50 H UNK 0 2.369 -1.789 4.677 0.00 0.00 H+0 HETATM 51 H UNK 0 3.296 -2.553 3.377 0.00 0.00 H+0 HETATM 52 H UNK 0 3.955 -1.153 4.221 0.00 0.00 H+0 HETATM 53 H UNK 0 2.810 0.978 4.161 0.00 0.00 H+0 HETATM 54 H UNK 0 1.155 0.440 4.250 0.00 0.00 H+0 HETATM 55 H UNK 0 1.327 2.696 3.356 0.00 0.00 H+0 HETATM 56 H UNK 0 2.463 2.187 2.119 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.151 -1.677 0.348 0.00 0.00 H+0 HETATM 58 H UNK 0 1.406 -2.337 1.813 0.00 0.00 H+0 HETATM 59 H UNK 0 0.503 -1.729 3.151 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.798 1.414 3.486 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.612 2.611 2.658 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.238 2.948 0.374 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.330 1.219 0.697 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.446 0.732 -0.646 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.210 2.318 -3.097 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.317 2.899 -1.463 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.248 1.143 -1.769 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.086 0.216 -2.987 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.192 1.586 -4.113 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.711 1.302 -3.244 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.323 4.705 -0.730 0.00 0.00 H+0 HETATM 72 H UNK 0 0.114 4.719 -3.098 0.00 0.00 H+0 HETATM 73 H UNK 0 0.911 5.108 -1.528 0.00 0.00 H+0 HETATM 74 H UNK 0 1.199 4.237 1.745 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 3 39 1 CONECT 3 4 2 44 CONECT 4 5 3 38 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 39 4 CONECT 39 2 38 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 NP0043113 (lancifonin B)[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 NP0043113 (lancifonin B)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 NP0043113 (lancifonin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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-{[(2E)-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-{[(2E)-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-GHMKTEPESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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General References |
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