Showing NP-Card for lancifonin E (NP0043116)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:36:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043116 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | lancifonin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | lancifonin E is found in Schisandra lancifolia. It was first documented in 2014 (Shi, Y.-M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043116 (lancifonin E)Mrv1652306212102363D 74 80 0 0 0 0 999 V2000 -3.8575 -4.7890 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8059 -3.5415 -1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 -3.1210 -2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 -1.8301 -2.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6649 -1.0711 -3.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 0.3265 -4.2667 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5533 0.3505 -5.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 1.2377 -4.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 1.0541 -4.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 2.4533 -3.1618 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6409 3.5400 -3.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 2.2534 -1.8430 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2717 1.1315 -0.8661 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7833 0.8639 -0.6174 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2636 0.1105 -1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 0.8404 -2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 0.3827 -3.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 2.2905 -1.9842 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7738 3.0035 -1.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 3.0267 -2.9195 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0342 2.1412 -0.5754 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9792 1.9344 0.6067 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2255 1.0394 0.5189 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9701 -0.4591 0.2198 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9594 -1.4565 0.8752 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2103 -2.6812 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 -0.8831 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 -1.9308 2.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 -1.4980 2.1011 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0366 -2.6928 2.2575 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3108 -3.0197 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -4.0215 0.4705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 -2.0443 -0.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 -0.9226 0.7392 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4619 0.2011 0.7757 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6112 -0.2504 1.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 1.2853 1.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4793 -1.4270 -2.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7932 -2.4637 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7566 -2.4818 -0.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0158 -5.4470 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 -4.5701 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7817 -5.3368 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0527 -3.6579 -2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 -1.4604 -4.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 0.6966 -3.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7897 -0.0252 -6.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7996 1.3717 -6.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 -0.2658 -5.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 4.4847 -3.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1476 3.7407 -4.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6676 3.2286 -4.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 2.1301 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 3.2005 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 0.2025 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 1.3955 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 2.8220 -2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 4.0522 -2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 3.1607 -3.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 3.0015 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 2.9044 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 1.1199 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9473 1.4435 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -0.5978 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 -3.2083 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8363 -3.4187 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7119 -2.3945 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2498 -0.1725 2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 -1.6757 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8152 -0.3976 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -0.7934 2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 -3.5423 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8845 -2.4383 2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 0.5331 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 35 36 1 1 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 14 15 1 6 0 0 0 29 28 1 0 0 0 0 16 15 1 0 0 0 0 28 25 1 0 0 0 0 18 19 1 1 0 0 0 25 24 1 0 0 0 0 35 37 1 0 0 0 0 22 37 1 0 0 0 0 29 34 1 0 0 0 0 10 8 1 6 0 0 0 34 35 1 0 0 0 0 8 6 1 0 0 0 0 21 22 1 0 0 0 0 6 7 1 0 0 0 0 16 18 1 0 0 0 0 6 5 1 0 0 0 0 18 21 1 0 0 0 0 5 4 2 0 0 0 0 4 38 1 0 0 0 0 21 14 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 12 10 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 10 20 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 18 20 1 0 0 0 0 24 34 1 0 0 0 0 16 17 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 20 58 1 0 0 0 0 20 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 19 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 NP0043116 (lancifonin E)RDKit 3D 74 80 0 0 0 0 0 0 0 0999 V2000 -3.8575 -4.7890 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8059 -3.5415 -1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 -3.1210 -2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 -1.8301 -2.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6649 -1.0711 -3.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 0.3265 -4.2667 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5533 0.3505 -5.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 1.2377 -4.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 1.0541 -4.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 2.4533 -3.1618 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6409 3.5400 -3.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 2.2534 -1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 1.1315 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 0.8639 -0.6174 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2636 0.1105 -1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 0.8404 -2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 0.3827 -3.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 2.2905 -1.9842 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7738 3.0035 -1.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 3.0267 -2.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0342 2.1412 -0.5754 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9792 1.9344 0.6067 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2255 1.0394 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 -0.4591 0.2198 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9594 -1.4565 0.8752 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2103 -2.6812 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 -0.8831 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 -1.9308 2.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 -1.4980 2.1011 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0366 -2.6928 2.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 -3.0197 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -4.0215 0.4705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 -2.0443 -0.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 -0.9226 0.7392 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4619 0.2011 0.7757 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6112 -0.2504 1.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 1.2853 1.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4793 -1.4270 -2.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7932 -2.4637 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7566 -2.4818 -0.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0158 -5.4470 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 -4.5701 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7817 -5.3368 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0527 -3.6579 -2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 -1.4604 -4.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 0.6966 -3.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7897 -0.0252 -6.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7996 1.3717 -6.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 -0.2658 -5.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 4.4847 -3.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1476 3.7407 -4.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6676 3.2286 -4.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 2.1301 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 3.2005 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 0.2025 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 1.3955 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 2.8220 -2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 4.0522 -2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 3.1607 -3.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 3.0015 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 2.9044 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 1.1199 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9473 1.4435 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -0.5978 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 -3.2083 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8363 -3.4187 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7119 -2.3945 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2498 -0.1725 2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 -1.6757 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8152 -0.3976 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -0.7934 2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 -3.5423 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8845 -2.4383 2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 0.5331 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 35 36 1 1 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 14 15 1 6 29 28 1 0 16 15 1 0 28 25 1 0 18 19 1 1 25 24 1 0 35 37 1 0 22 37 1 0 29 34 1 0 10 8 1 6 34 35 1 0 8 6 1 0 21 22 1 0 6 7 1 0 16 18 1 0 6 5 1 0 18 21 1 0 5 4 2 0 4 38 1 0 21 14 1 0 14 13 1 0 13 12 1 0 12 10 1 0 38 39 1 0 39 2 1 0 2 3 2 0 3 4 1 0 10 20 1 0 39 40 2 0 23 22 1 0 8 9 2 0 21 60 1 1 2 1 1 0 18 20 1 0 24 34 1 0 16 17 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 20 58 1 0 20 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 19 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 NP0043116 (lancifonin E)Mrv1652306212102363D 74 80 0 0 0 0 999 V2000 -3.8575 -4.7890 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8059 -3.5415 -1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 -3.1210 -2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 -1.8301 -2.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6649 -1.0711 -3.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 0.3265 -4.2667 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5533 0.3505 -5.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 1.2377 -4.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 1.0541 -4.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 2.4533 -3.1618 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6409 3.5400 -3.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 2.2534 -1.8430 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2717 1.1315 -0.8661 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7833 0.8639 -0.6174 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2636 0.1105 -1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 0.8404 -2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 0.3827 -3.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 2.2905 -1.9842 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7738 3.0035 -1.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 3.0267 -2.9195 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0342 2.1412 -0.5754 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9792 1.9344 0.6067 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2255 1.0394 0.5189 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9701 -0.4591 0.2198 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9594 -1.4565 0.8752 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2103 -2.6812 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 -0.8831 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 -1.9308 2.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 -1.4980 2.1011 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0366 -2.6928 2.2575 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3108 -3.0197 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -4.0215 0.4705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 -2.0443 -0.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 -0.9226 0.7392 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4619 0.2011 0.7757 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6112 -0.2504 1.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 1.2853 1.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4793 -1.4270 -2.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7932 -2.4637 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7566 -2.4818 -0.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0158 -5.4470 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 -4.5701 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7817 -5.3368 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0527 -3.6579 -2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 -1.4604 -4.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 0.6966 -3.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7897 -0.0252 -6.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7996 1.3717 -6.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 -0.2658 -5.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 4.4847 -3.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1476 3.7407 -4.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6676 3.2286 -4.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 2.1301 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 3.2005 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 0.2025 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 1.3955 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 2.8220 -2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 4.0522 -2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 3.1607 -3.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 3.0015 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 2.9044 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 1.1199 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9473 1.4435 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -0.5978 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 -3.2083 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8363 -3.4187 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7119 -2.3945 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2498 -0.1725 2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 -1.6757 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8152 -0.3976 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -0.7934 2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 -3.5423 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8845 -2.4383 2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 0.5331 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 35 36 1 1 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 14 15 1 6 0 0 0 29 28 1 0 0 0 0 16 15 1 0 0 0 0 28 25 1 0 0 0 0 18 19 1 1 0 0 0 25 24 1 0 0 0 0 35 37 1 0 0 0 0 22 37 1 0 0 0 0 29 34 1 0 0 0 0 10 8 1 6 0 0 0 34 35 1 0 0 0 0 8 6 1 0 0 0 0 21 22 1 0 0 0 0 6 7 1 0 0 0 0 16 18 1 0 0 0 0 6 5 1 0 0 0 0 18 21 1 0 0 0 0 5 4 2 0 0 0 0 4 38 1 0 0 0 0 21 14 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 12 10 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 10 20 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 18 20 1 0 0 0 0 24 34 1 0 0 0 0 16 17 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 20 58 1 0 0 0 0 20 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 19 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> NP0043116 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]12O[C@@]([H])(C([H])([H])[C@@]3([H])C(O[C@]4([H])C([H])([H])C(=O)O[C@]134)(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]3(O[H])C(=O)O[C@@]21C([H])([H])C([H])([H])[C@@](C(=O)[C@]([H])(C(\[H])=C1/OC(=O)C(=C1[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C3([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H34O11/c1-13(8-15-9-14(2)22(32)36-15)21(31)25(5)6-7-27-20(26(34,12-25)23(33)40-27)16-10-17-24(3,4)38-18-11-19(30)39-28(17,18)29(27,35)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> QCTFACVUJDQKQJ-JXEOHLOHSA-N > <FORMULA> C29H34O11 > <MOLECULAR_WEIGHT> 558.58 > <EXACT_MASS> 558.210111915 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 54.01407704240414 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2S)-2-{[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.1^{2,12}.0^{1,13}.0^{3,7}.0^{3,10}]henicosane-5,20-dione > <ALOGPS_LOGP> 1.43 > <JCHEM_LOGP> 2.0804154359999987 > <ALOGPS_LOGS> -3.09 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.968242556052813 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.83674576406625 > <JCHEM_PKA_STRONGEST_BASIC> -3.9922163302890845 > <JCHEM_POLAR_SURFACE_AREA> 154.89 > <JCHEM_REFRACTIVITY> 134.6241 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.51e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2S)-2-{[(2Z)-4-methyl-5-oxofuran-2-ylidene]methyl}propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.1^{2,12}.0^{1,13}.0^{3,7}.0^{3,10}]henicosane-5,20-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043116 (lancifonin E)RDKit 3D 74 80 0 0 0 0 0 0 0 0999 V2000 -3.8575 -4.7890 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8059 -3.5415 -1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 -3.1210 -2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 -1.8301 -2.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6649 -1.0711 -3.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 0.3265 -4.2667 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5533 0.3505 -5.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 1.2377 -4.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 1.0541 -4.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 2.4533 -3.1618 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6409 3.5400 -3.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 2.2534 -1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 1.1315 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 0.8639 -0.6174 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2636 0.1105 -1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 0.8404 -2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 0.3827 -3.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 2.2905 -1.9842 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7738 3.0035 -1.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 3.0267 -2.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0342 2.1412 -0.5754 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9792 1.9344 0.6067 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2255 1.0394 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 -0.4591 0.2198 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9594 -1.4565 0.8752 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2103 -2.6812 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 -0.8831 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 -1.9308 2.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 -1.4980 2.1011 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0366 -2.6928 2.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 -3.0197 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -4.0215 0.4705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 -2.0443 -0.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 -0.9226 0.7392 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4619 0.2011 0.7757 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6112 -0.2504 1.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 1.2853 1.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4793 -1.4270 -2.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7932 -2.4637 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7566 -2.4818 -0.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0158 -5.4470 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 -4.5701 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7817 -5.3368 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0527 -3.6579 -2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 -1.4604 -4.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 0.6966 -3.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7897 -0.0252 -6.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7996 1.3717 -6.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 -0.2658 -5.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 4.4847 -3.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1476 3.7407 -4.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6676 3.2286 -4.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 2.1301 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 3.2005 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 0.2025 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 1.3955 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 2.8220 -2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 4.0522 -2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 3.1607 -3.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 3.0015 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 2.9044 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 1.1199 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9473 1.4435 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -0.5978 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 -3.2083 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8363 -3.4187 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7119 -2.3945 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2498 -0.1725 2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 -1.6757 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8152 -0.3976 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -0.7934 2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 -3.5423 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8845 -2.4383 2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 0.5331 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 35 36 1 1 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 14 15 1 6 29 28 1 0 16 15 1 0 28 25 1 0 18 19 1 1 25 24 1 0 35 37 1 0 22 37 1 0 29 34 1 0 10 8 1 6 34 35 1 0 8 6 1 0 21 22 1 0 6 7 1 0 16 18 1 0 6 5 1 0 18 21 1 0 5 4 2 0 4 38 1 0 21 14 1 0 14 13 1 0 13 12 1 0 12 10 1 0 38 39 1 0 39 2 1 0 2 3 2 0 3 4 1 0 10 20 1 0 39 40 2 0 23 22 1 0 8 9 2 0 21 60 1 1 2 1 1 0 18 20 1 0 24 34 1 0 16 17 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 20 58 1 0 20 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 19 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 NP0043116 (lancifonin E)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 -3.857 -4.789 -0.835 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.806 -3.542 -1.622 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.931 -3.121 -2.529 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.317 -1.830 -2.977 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.665 -1.071 -3.866 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.071 0.327 -4.267 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.553 0.351 -5.716 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.845 1.238 -4.119 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.850 1.054 -4.829 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.880 2.453 -3.162 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.641 3.540 -3.971 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.656 2.253 -1.843 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.272 1.131 -0.866 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.783 0.864 -0.617 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.264 0.111 -1.728 0.00 0.00 O+0 HETATM 16 C UNK 0 0.681 0.840 -2.396 0.00 0.00 C+0 HETATM 17 O UNK 0 1.521 0.383 -3.151 0.00 0.00 O+0 HETATM 18 C UNK 0 0.549 2.291 -1.984 0.00 0.00 C+0 HETATM 19 O UNK 0 1.774 3.003 -1.974 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.438 3.027 -2.920 0.00 0.00 C+0 HETATM 21 C UNK 0 0.034 2.141 -0.575 0.00 0.00 C+0 HETATM 22 C UNK 0 0.979 1.934 0.607 0.00 0.00 C+0 HETATM 23 C UNK 0 2.225 1.039 0.519 0.00 0.00 C+0 HETATM 24 C UNK 0 1.970 -0.459 0.220 0.00 0.00 C+0 HETATM 25 C UNK 0 2.959 -1.456 0.875 0.00 0.00 C+0 HETATM 26 C UNK 0 3.210 -2.681 -0.023 0.00 0.00 C+0 HETATM 27 C UNK 0 4.325 -0.883 1.264 0.00 0.00 C+0 HETATM 28 O UNK 0 2.319 -1.931 2.076 0.00 0.00 O+0 HETATM 29 C UNK 0 0.944 -1.498 2.101 0.00 0.00 C+0 HETATM 30 C UNK 0 0.037 -2.693 2.257 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.311 -3.020 0.839 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.904 -4.021 0.471 0.00 0.00 O+0 HETATM 33 O UNK 0 0.118 -2.044 -0.012 0.00 0.00 O+0 HETATM 34 C UNK 0 0.607 -0.923 0.739 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.462 0.201 0.776 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.611 -0.250 1.467 0.00 0.00 O+0 HETATM 37 O UNK 0 0.092 1.285 1.544 0.00 0.00 O+0 HETATM 38 O UNK 0 -4.479 -1.427 -2.338 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.793 -2.464 -1.495 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.757 -2.482 -0.746 0.00 0.00 O+0 HETATM 41 H UNK 0 -3.016 -5.447 -1.074 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.822 -4.570 0.237 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.782 -5.337 -1.044 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.053 -3.658 -2.854 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.756 -1.460 -4.328 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.884 0.697 -3.639 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.790 -0.025 -6.407 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.800 1.372 -6.026 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.451 -0.266 -5.839 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.696 4.485 -3.418 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.148 3.741 -4.930 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.668 3.229 -4.196 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.726 2.130 -2.055 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.611 3.200 -1.286 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.741 0.203 -1.195 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.764 1.395 0.078 0.00 0.00 H+0 HETATM 57 H UNK 0 2.209 2.822 -2.833 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.536 4.052 -2.532 0.00 0.00 H+0 HETATM 59 H UNK 0 0.060 3.161 -3.891 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.587 3.002 -0.292 0.00 0.00 H+0 HETATM 61 H UNK 0 1.272 2.904 1.025 0.00 0.00 H+0 HETATM 62 H UNK 0 2.693 1.120 1.506 0.00 0.00 H+0 HETATM 63 H UNK 0 2.947 1.444 -0.199 0.00 0.00 H+0 HETATM 64 H UNK 0 2.048 -0.598 -0.860 0.00 0.00 H+0 HETATM 65 H UNK 0 2.289 -3.208 -0.281 0.00 0.00 H+0 HETATM 66 H UNK 0 3.836 -3.419 0.493 0.00 0.00 H+0 HETATM 67 H UNK 0 3.712 -2.394 -0.954 0.00 0.00 H+0 HETATM 68 H UNK 0 4.250 -0.173 2.093 0.00 0.00 H+0 HETATM 69 H UNK 0 4.989 -1.676 1.632 0.00 0.00 H+0 HETATM 70 H UNK 0 4.815 -0.398 0.415 0.00 0.00 H+0 HETATM 71 H UNK 0 0.853 -0.793 2.933 0.00 0.00 H+0 HETATM 72 H UNK 0 0.539 -3.542 2.727 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.885 -2.438 2.788 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.941 0.533 1.942 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 20 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 15 18 17 CONECT 17 16 CONECT 18 19 16 21 20 CONECT 19 18 57 CONECT 20 10 18 58 59 CONECT 21 22 18 14 60 CONECT 22 61 37 21 23 CONECT 23 24 22 62 63 CONECT 24 23 64 25 34 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 33 29 35 24 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 19 CONECT 58 20 CONECT 59 20 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 NP0043116 (lancifonin E)[H]O[C@@]12O[C@@]([H])(C([H])([H])[C@@]3([H])C(O[C@]4([H])C([H])([H])C(=O)O[C@]134)(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]3(O[H])C(=O)O[C@@]21C([H])([H])C([H])([H])[C@@](C(=O)[C@]([H])(C(\[H])=C1/OC(=O)C(=C1[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C3([H])[H] INCHI for NP0043116 (lancifonin E)InChI=1S/C29H34O11/c1-13(8-15-9-14(2)22(32)36-15)21(31)25(5)6-7-27-20(26(34,12-25)23(33)40-27)16-10-17-24(3,4)38-18-11-19(30)39-28(17,18)29(27,35)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 NP0043116 (lancifonin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H34O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 558.5800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 558.21011 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2S)-2-{[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.1^{2,12}.0^{1,13}.0^{3,7}.0^{3,10}]henicosane-5,20-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2S)-2-{[(2Z)-4-methyl-5-oxofuran-2-ylidene]methyl}propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.1^{2,12}.0^{1,13}.0^{3,7}.0^{3,10}]henicosane-5,20-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]12O[C@@]([H])(C([H])([H])[C@@]3([H])C(O[C@]4([H])C([H])([H])C(=O)O[C@]134)(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]3(O[H])C(=O)O[C@@]21C([H])([H])C([H])([H])[C@@](C(=O)[C@]([H])(C(\[H])=C1/OC(=O)C(=C1[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C3([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H34O11/c1-13(8-15-9-14(2)22(32)36-15)21(31)25(5)6-7-27-20(26(34,12-25)23(33)40-27)16-10-17-24(3,4)38-18-11-19(30)39-28(17,18)29(27,35)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 | QCTFACVUJDQKQJ-JXEOHLOHSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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