Showing NP-Card for secopieristoxin A (NP0041555)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 23:26:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:16:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0041555 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | secopieristoxin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | secopieristoxin A is found in Pieris formosa. It was first documented in 2012 (Wu, Z.-Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0041555 (secopieristoxin A)Mrv1652306212101263D 88 90 0 0 0 0 999 V2000 -2.1906 3.7250 -3.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 2.2320 -3.4957 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0135 1.8958 -2.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 2.7078 -1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 0.5454 -2.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 -0.0299 -1.1943 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7203 -1.2627 -1.7802 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0115 -1.8302 -2.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3308 -3.1497 -2.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 -3.5211 -4.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 -3.9280 -1.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2195 -0.9931 -2.1713 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8512 -0.4659 -0.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 -2.3301 -2.5545 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7055 -2.9770 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -3.9807 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 -2.6985 -1.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 -1.9893 -3.6927 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0014 -0.4710 -3.7152 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8919 -0.0233 -2.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 -0.0354 -3.3811 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5357 1.4660 -3.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 -0.2488 -4.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0373 -0.4039 -0.0049 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2151 -1.2859 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 -1.3040 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6121 -0.4803 1.4336 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3260 0.2146 1.9198 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6412 0.8505 0.6935 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6131 1.7647 1.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 3.0317 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 3.8982 1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 3.4102 1.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 -0.7454 2.4732 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7249 -2.0333 3.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 -0.0237 3.4136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 0.4252 4.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 1.1045 5.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 0.3123 4.9843 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -1.1120 1.2071 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0113 -0.6374 1.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 -1.4102 2.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1942 -0.7642 2.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5638 -2.4990 2.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6461 4.1112 -2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2571 4.2728 -3.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8661 3.9388 -4.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 1.8735 -4.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 1.7129 -3.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 0.7101 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7729 -1.9954 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 -3.3707 -4.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -4.5759 -4.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 -2.9199 -4.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 -0.2306 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 -3.0820 -2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 -4.3953 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 -3.5030 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 -4.7971 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 -2.3629 -4.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 -2.4432 -3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -0.0831 -4.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7259 -0.5253 -2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 1.8339 -2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 1.7127 -2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 2.0466 -3.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 0.1343 -4.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 0.2892 -5.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -1.3009 -4.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 -1.9207 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2045 -1.9304 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0434 -1.1019 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3634 0.2832 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 0.9837 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 1.3636 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 3.8854 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1867 4.9276 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 3.5467 2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -2.5499 3.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 -1.8287 3.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1654 -2.7311 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 0.4050 5.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5811 1.9807 4.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 1.4315 6.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 -2.1958 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1197 0.3155 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 -0.9247 3.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 -1.1971 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 24 40 1 0 0 0 0 29 28 1 0 0 0 0 28 34 1 0 0 0 0 28 27 1 0 0 0 0 29 30 1 0 0 0 0 27 26 1 0 0 0 0 19 20 1 0 0 0 0 26 25 2 0 0 0 0 21 23 1 6 0 0 0 21 12 1 0 0 0 0 6 5 1 0 0 0 0 40 34 1 0 0 0 0 24 6 1 0 0 0 0 34 35 1 0 0 0 0 24 29 1 0 0 0 0 34 36 1 1 0 0 0 6 7 1 0 0 0 0 40 41 1 0 0 0 0 12 14 1 0 0 0 0 15 17 2 0 0 0 0 7 8 1 0 0 0 0 15 16 1 0 0 0 0 5 3 1 0 0 0 0 7 12 1 0 0 0 0 3 4 2 0 0 0 0 41 42 1 0 0 0 0 8 9 1 0 0 0 0 42 43 1 0 0 0 0 3 2 1 0 0 0 0 42 44 2 0 0 0 0 9 10 1 0 0 0 0 36 37 1 0 0 0 0 14 18 1 0 0 0 0 37 38 1 0 0 0 0 9 11 2 0 0 0 0 37 39 2 0 0 0 0 18 19 1 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 1 0 0 0 0 19 21 1 0 0 0 0 31 33 2 0 0 0 0 21 22 1 0 0 0 0 12 13 1 1 0 0 0 24 25 1 6 0 0 0 2 1 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 14 56 1 6 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 6 0 0 0 29 75 1 6 0 0 0 28 74 1 1 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 26 71 1 0 0 0 0 25 70 1 0 0 0 0 6 50 1 1 0 0 0 7 51 1 1 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 40 85 1 6 0 0 0 20 63 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 13 55 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 M END 3D MOL for NP0041555 (secopieristoxin A)RDKit 3D 88 90 0 0 0 0 0 0 0 0999 V2000 -2.1906 3.7250 -3.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 2.2320 -3.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 1.8958 -2.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 2.7078 -1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 0.5454 -2.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 -0.0299 -1.1943 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7203 -1.2627 -1.7802 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0115 -1.8302 -2.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3308 -3.1497 -2.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 -3.5211 -4.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 -3.9280 -1.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2195 -0.9931 -2.1713 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8512 -0.4659 -0.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 -2.3301 -2.5545 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7055 -2.9770 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -3.9807 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 -2.6985 -1.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 -1.9893 -3.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 -0.4710 -3.7152 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8919 -0.0233 -2.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 -0.0354 -3.3811 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5357 1.4660 -3.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 -0.2488 -4.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0373 -0.4039 -0.0049 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2151 -1.2859 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 -1.3040 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6121 -0.4803 1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 0.2146 1.9198 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6412 0.8505 0.6935 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6131 1.7647 1.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 3.0317 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 3.8982 1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 3.4102 1.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 -0.7454 2.4732 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7249 -2.0333 3.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 -0.0237 3.4136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 0.4252 4.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 1.1045 5.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 0.3123 4.9843 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -1.1120 1.2071 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0113 -0.6374 1.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 -1.4102 2.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1942 -0.7642 2.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5638 -2.4990 2.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6461 4.1112 -2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2571 4.2728 -3.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8661 3.9388 -4.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 1.8735 -4.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 1.7129 -3.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 0.7101 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7729 -1.9954 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 -3.3707 -4.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -4.5759 -4.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 -2.9199 -4.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 -0.2306 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 -3.0820 -2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 -4.3953 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 -3.5030 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 -4.7971 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 -2.3629 -4.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 -2.4432 -3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -0.0831 -4.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7259 -0.5253 -2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 1.8339 -2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 1.7127 -2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 2.0466 -3.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 0.1343 -4.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 0.2892 -5.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -1.3009 -4.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 -1.9207 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2045 -1.9304 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0434 -1.1019 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3634 0.2832 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 0.9837 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 1.3636 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 3.8854 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1867 4.9276 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 3.5467 2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -2.5499 3.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 -1.8287 3.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1654 -2.7311 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 0.4050 5.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5811 1.9807 4.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 1.4315 6.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 -2.1958 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1197 0.3155 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 -0.9247 3.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 -1.1971 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 24 40 1 0 29 28 1 0 28 34 1 0 28 27 1 0 29 30 1 0 27 26 1 0 19 20 1 0 26 25 2 0 21 23 1 6 21 12 1 0 6 5 1 0 40 34 1 0 24 6 1 0 34 35 1 0 24 29 1 0 34 36 1 1 6 7 1 0 40 41 1 0 12 14 1 0 15 17 2 0 7 8 1 0 15 16 1 0 5 3 1 0 7 12 1 0 3 4 2 0 41 42 1 0 8 9 1 0 42 43 1 0 3 2 1 0 42 44 2 0 9 10 1 0 36 37 1 0 14 18 1 0 37 38 1 0 9 11 2 0 37 39 2 0 18 19 1 0 30 31 1 0 14 15 1 0 31 32 1 0 19 21 1 0 31 33 2 0 21 22 1 0 12 13 1 1 24 25 1 6 2 1 1 0 2 48 1 0 2 49 1 0 14 56 1 6 18 60 1 0 18 61 1 0 19 62 1 6 29 75 1 6 28 74 1 1 27 72 1 0 27 73 1 0 26 71 1 0 25 70 1 0 6 50 1 1 7 51 1 1 10 52 1 0 10 53 1 0 10 54 1 0 22 64 1 0 22 65 1 0 22 66 1 0 40 85 1 6 20 63 1 0 23 67 1 0 23 68 1 0 23 69 1 0 35 79 1 0 35 80 1 0 35 81 1 0 16 57 1 0 16 58 1 0 16 59 1 0 43 86 1 0 43 87 1 0 43 88 1 0 38 82 1 0 38 83 1 0 38 84 1 0 32 76 1 0 32 77 1 0 32 78 1 0 13 55 1 0 1 45 1 0 1 46 1 0 1 47 1 0 M END 3D SDF for NP0041555 (secopieristoxin A)Mrv1652306212101263D 88 90 0 0 0 0 999 V2000 -2.1906 3.7250 -3.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 2.2320 -3.4957 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0135 1.8958 -2.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 2.7078 -1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 0.5454 -2.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 -0.0299 -1.1943 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7203 -1.2627 -1.7802 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0115 -1.8302 -2.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3308 -3.1497 -2.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 -3.5211 -4.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 -3.9280 -1.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2195 -0.9931 -2.1713 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8512 -0.4659 -0.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 -2.3301 -2.5545 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7055 -2.9770 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -3.9807 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 -2.6985 -1.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 -1.9893 -3.6927 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0014 -0.4710 -3.7152 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8919 -0.0233 -2.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 -0.0354 -3.3811 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5357 1.4660 -3.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 -0.2488 -4.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0373 -0.4039 -0.0049 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2151 -1.2859 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 -1.3040 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6121 -0.4803 1.4336 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3260 0.2146 1.9198 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6412 0.8505 0.6935 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6131 1.7647 1.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 3.0317 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 3.8982 1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 3.4102 1.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 -0.7454 2.4732 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7249 -2.0333 3.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 -0.0237 3.4136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 0.4252 4.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 1.1045 5.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 0.3123 4.9843 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -1.1120 1.2071 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0113 -0.6374 1.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 -1.4102 2.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1942 -0.7642 2.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5638 -2.4990 2.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6461 4.1112 -2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2571 4.2728 -3.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8661 3.9388 -4.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 1.8735 -4.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 1.7129 -3.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 0.7101 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7729 -1.9954 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 -3.3707 -4.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -4.5759 -4.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 -2.9199 -4.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 -0.2306 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 -3.0820 -2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 -4.3953 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 -3.5030 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 -4.7971 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 -2.3629 -4.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 -2.4432 -3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -0.0831 -4.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7259 -0.5253 -2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 1.8339 -2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 1.7127 -2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 2.0466 -3.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 0.1343 -4.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 0.2892 -5.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -1.3009 -4.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 -1.9207 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2045 -1.9304 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0434 -1.1019 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3634 0.2832 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 0.9837 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 1.3636 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 3.8854 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1867 4.9276 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 3.5467 2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -2.5499 3.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 -1.8287 3.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1654 -2.7311 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 0.4050 5.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5811 1.9807 4.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 1.4315 6.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 -2.1958 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1197 0.3155 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 -0.9247 3.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 -1.1971 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 24 40 1 0 0 0 0 29 28 1 0 0 0 0 28 34 1 0 0 0 0 28 27 1 0 0 0 0 29 30 1 0 0 0 0 27 26 1 0 0 0 0 19 20 1 0 0 0 0 26 25 2 0 0 0 0 21 23 1 6 0 0 0 21 12 1 0 0 0 0 6 5 1 0 0 0 0 40 34 1 0 0 0 0 24 6 1 0 0 0 0 34 35 1 0 0 0 0 24 29 1 0 0 0 0 34 36 1 1 0 0 0 6 7 1 0 0 0 0 40 41 1 0 0 0 0 12 14 1 0 0 0 0 15 17 2 0 0 0 0 7 8 1 0 0 0 0 15 16 1 0 0 0 0 5 3 1 0 0 0 0 7 12 1 0 0 0 0 3 4 2 0 0 0 0 41 42 1 0 0 0 0 8 9 1 0 0 0 0 42 43 1 0 0 0 0 3 2 1 0 0 0 0 42 44 2 0 0 0 0 9 10 1 0 0 0 0 36 37 1 0 0 0 0 14 18 1 0 0 0 0 37 38 1 0 0 0 0 9 11 2 0 0 0 0 37 39 2 0 0 0 0 18 19 1 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 1 0 0 0 0 19 21 1 0 0 0 0 31 33 2 0 0 0 0 21 22 1 0 0 0 0 12 13 1 1 0 0 0 24 25 1 6 0 0 0 2 1 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 14 56 1 6 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 6 0 0 0 29 75 1 6 0 0 0 28 74 1 1 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 26 71 1 0 0 0 0 25 70 1 0 0 0 0 6 50 1 1 0 0 0 7 51 1 1 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 40 85 1 6 0 0 0 20 63 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 13 55 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 M END > <DATABASE_ID> NP0041555 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[H])[C@](O[H])([C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@]23C([H])=C([H])C([H])([H])[C@]([H])([C@@]2([H])OC(=O)C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])[C@]3([H])OC(=O)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H44O13/c1-10-23(38)43-25(26(41-17(4)34)31(39)21(15(2)32)14-22(37)28(31,7)8)30-13-11-12-20(24(30)40-16(3)33)29(9,44-19(6)36)27(30)42-18(5)35/h11,13,20-22,24-27,37,39H,10,12,14H2,1-9H3/t20-,21+,22+,24-,25-,26-,27+,29+,30+,31+/m1/s1 > <INCHI_KEY> HZCFTMOUJSQRMR-VMINSPKESA-N > <FORMULA> C31H44O13 > <MOLECULAR_WEIGHT> 624.68 > <EXACT_MASS> 624.278191477 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 88 > <JCHEM_AVERAGE_POLARIZABILITY> 62.106840042925405 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R)-2-[(1R,3S,5R)-5-acetyl-1,3-dihydroxy-2,2-dimethylcyclopentyl]-2-(acetyloxy)-1-[(1S,5R,6S,7R,8R)-6,7,8-tris(acetyloxy)-6-methylbicyclo[3.2.1]oct-2-en-1-yl]ethyl propanoate > <ALOGPS_LOGP> 2.31 > <JCHEM_LOGP> 0.44304367133333217 > <ALOGPS_LOGS> -4.02 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.506044047361769 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.721070170820763 > <JCHEM_PKA_STRONGEST_BASIC> -2.9755276084971607 > <JCHEM_POLAR_SURFACE_AREA> 189.02999999999997 > <JCHEM_REFRACTIVITY> 149.75670000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.97e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R)-2-[(1R,3S,5R)-5-acetyl-1,3-dihydroxy-2,2-dimethylcyclopentyl]-2-(acetyloxy)-1-[(1S,5R,6S,7R,8R)-6,7,8-tris(acetyloxy)-6-methylbicyclo[3.2.1]oct-2-en-1-yl]ethyl propanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0041555 (secopieristoxin A)RDKit 3D 88 90 0 0 0 0 0 0 0 0999 V2000 -2.1906 3.7250 -3.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 2.2320 -3.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 1.8958 -2.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 2.7078 -1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 0.5454 -2.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 -0.0299 -1.1943 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7203 -1.2627 -1.7802 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0115 -1.8302 -2.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3308 -3.1497 -2.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 -3.5211 -4.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 -3.9280 -1.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2195 -0.9931 -2.1713 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8512 -0.4659 -0.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 -2.3301 -2.5545 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7055 -2.9770 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -3.9807 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 -2.6985 -1.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 -1.9893 -3.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 -0.4710 -3.7152 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8919 -0.0233 -2.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 -0.0354 -3.3811 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5357 1.4660 -3.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 -0.2488 -4.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0373 -0.4039 -0.0049 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2151 -1.2859 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 -1.3040 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6121 -0.4803 1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 0.2146 1.9198 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6412 0.8505 0.6935 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6131 1.7647 1.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 3.0317 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 3.8982 1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 3.4102 1.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 -0.7454 2.4732 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7249 -2.0333 3.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 -0.0237 3.4136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 0.4252 4.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 1.1045 5.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 0.3123 4.9843 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -1.1120 1.2071 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0113 -0.6374 1.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 -1.4102 2.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1942 -0.7642 2.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5638 -2.4990 2.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6461 4.1112 -2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2571 4.2728 -3.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8661 3.9388 -4.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 1.8735 -4.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 1.7129 -3.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 0.7101 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7729 -1.9954 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 -3.3707 -4.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -4.5759 -4.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 -2.9199 -4.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 -0.2306 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 -3.0820 -2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 -4.3953 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 -3.5030 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 -4.7971 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 -2.3629 -4.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 -2.4432 -3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -0.0831 -4.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7259 -0.5253 -2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 1.8339 -2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 1.7127 -2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 2.0466 -3.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 0.1343 -4.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 0.2892 -5.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -1.3009 -4.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 -1.9207 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2045 -1.9304 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0434 -1.1019 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3634 0.2832 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 0.9837 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 1.3636 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 3.8854 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1867 4.9276 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 3.5467 2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -2.5499 3.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 -1.8287 3.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1654 -2.7311 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 0.4050 5.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5811 1.9807 4.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 1.4315 6.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 -2.1958 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1197 0.3155 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 -0.9247 3.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 -1.1971 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 24 40 1 0 29 28 1 0 28 34 1 0 28 27 1 0 29 30 1 0 27 26 1 0 19 20 1 0 26 25 2 0 21 23 1 6 21 12 1 0 6 5 1 0 40 34 1 0 24 6 1 0 34 35 1 0 24 29 1 0 34 36 1 1 6 7 1 0 40 41 1 0 12 14 1 0 15 17 2 0 7 8 1 0 15 16 1 0 5 3 1 0 7 12 1 0 3 4 2 0 41 42 1 0 8 9 1 0 42 43 1 0 3 2 1 0 42 44 2 0 9 10 1 0 36 37 1 0 14 18 1 0 37 38 1 0 9 11 2 0 37 39 2 0 18 19 1 0 30 31 1 0 14 15 1 0 31 32 1 0 19 21 1 0 31 33 2 0 21 22 1 0 12 13 1 1 24 25 1 6 2 1 1 0 2 48 1 0 2 49 1 0 14 56 1 6 18 60 1 0 18 61 1 0 19 62 1 6 29 75 1 6 28 74 1 1 27 72 1 0 27 73 1 0 26 71 1 0 25 70 1 0 6 50 1 1 7 51 1 1 10 52 1 0 10 53 1 0 10 54 1 0 22 64 1 0 22 65 1 0 22 66 1 0 40 85 1 6 20 63 1 0 23 67 1 0 23 68 1 0 23 69 1 0 35 79 1 0 35 80 1 0 35 81 1 0 16 57 1 0 16 58 1 0 16 59 1 0 43 86 1 0 43 87 1 0 43 88 1 0 38 82 1 0 38 83 1 0 38 84 1 0 32 76 1 0 32 77 1 0 32 78 1 0 13 55 1 0 1 45 1 0 1 46 1 0 1 47 1 0 M END PDB for NP0041555 (secopieristoxin A)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 -2.191 3.725 -3.601 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.935 2.232 -3.496 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.014 1.896 -2.349 0.00 0.00 C+0 HETATM 4 O UNK 0 -0.477 2.708 -1.612 0.00 0.00 O+0 HETATM 5 O UNK 0 -0.868 0.545 -2.274 0.00 0.00 O+0 HETATM 6 C UNK 0 -0.068 -0.030 -1.194 0.00 0.00 C+0 HETATM 7 C UNK 0 0.720 -1.263 -1.780 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.012 -1.830 -2.898 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.331 -3.150 -2.863 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.111 -3.521 -4.086 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.021 -3.928 -1.975 0.00 0.00 O+0 HETATM 12 C UNK 0 2.220 -0.993 -2.171 0.00 0.00 C+0 HETATM 13 O UNK 0 2.851 -0.466 -0.988 0.00 0.00 O+0 HETATM 14 C UNK 0 2.959 -2.330 -2.555 0.00 0.00 C+0 HETATM 15 C UNK 0 3.705 -2.977 -1.387 0.00 0.00 C+0 HETATM 16 C UNK 0 2.956 -3.981 -0.551 0.00 0.00 C+0 HETATM 17 O UNK 0 4.880 -2.699 -1.133 0.00 0.00 O+0 HETATM 18 C UNK 0 3.945 -1.989 -3.693 0.00 0.00 C+0 HETATM 19 C UNK 0 4.001 -0.471 -3.715 0.00 0.00 C+0 HETATM 20 O UNK 0 4.892 -0.023 -2.692 0.00 0.00 O+0 HETATM 21 C UNK 0 2.549 -0.035 -3.381 0.00 0.00 C+0 HETATM 22 C UNK 0 2.536 1.466 -3.044 0.00 0.00 C+0 HETATM 23 C UNK 0 1.655 -0.249 -4.620 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.037 -0.404 -0.005 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.215 -1.286 -0.458 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.386 -1.304 0.197 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.612 -0.480 1.434 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.326 0.215 1.920 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.641 0.851 0.694 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.613 1.765 1.100 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.029 3.032 1.373 0.00 0.00 C+0 HETATM 32 C UNK 0 0.150 3.898 1.688 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.192 3.410 1.383 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.222 -0.745 2.473 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.725 -2.033 3.143 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.365 -0.024 3.414 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.860 0.425 4.596 0.00 0.00 C+0 HETATM 38 C UNK 0 0.228 1.105 5.370 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.013 0.312 4.984 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.343 -1.112 1.207 0.00 0.00 C+0 HETATM 41 O UNK 0 1.011 -0.637 1.340 0.00 0.00 O+0 HETATM 42 C UNK 0 1.849 -1.410 2.079 0.00 0.00 C+0 HETATM 43 C UNK 0 3.194 -0.764 2.210 0.00 0.00 C+0 HETATM 44 O UNK 0 1.564 -2.499 2.559 0.00 0.00 O+0 HETATM 45 H UNK 0 -2.646 4.111 -2.683 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.257 4.273 -3.767 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.866 3.939 -4.435 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.479 1.874 -4.424 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.887 1.713 -3.339 0.00 0.00 H+0 HETATM 50 H UNK 0 0.656 0.710 -0.837 0.00 0.00 H+0 HETATM 51 H UNK 0 0.773 -1.995 -0.972 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.495 -3.371 -4.977 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.394 -4.576 -4.029 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.022 -2.920 -4.141 0.00 0.00 H+0 HETATM 55 H UNK 0 3.777 -0.231 -1.231 0.00 0.00 H+0 HETATM 56 H UNK 0 2.280 -3.082 -2.965 0.00 0.00 H+0 HETATM 57 H UNK 0 3.624 -4.395 0.209 0.00 0.00 H+0 HETATM 58 H UNK 0 2.115 -3.503 -0.049 0.00 0.00 H+0 HETATM 59 H UNK 0 2.605 -4.797 -1.187 0.00 0.00 H+0 HETATM 60 H UNK 0 3.544 -2.363 -4.643 0.00 0.00 H+0 HETATM 61 H UNK 0 4.933 -2.443 -3.566 0.00 0.00 H+0 HETATM 62 H UNK 0 4.358 -0.083 -4.675 0.00 0.00 H+0 HETATM 63 H UNK 0 5.726 -0.525 -2.771 0.00 0.00 H+0 HETATM 64 H UNK 0 1.521 1.834 -2.912 0.00 0.00 H+0 HETATM 65 H UNK 0 3.095 1.713 -2.136 0.00 0.00 H+0 HETATM 66 H UNK 0 2.979 2.047 -3.862 0.00 0.00 H+0 HETATM 67 H UNK 0 0.644 0.134 -4.454 0.00 0.00 H+0 HETATM 68 H UNK 0 2.060 0.289 -5.485 0.00 0.00 H+0 HETATM 69 H UNK 0 1.569 -1.301 -4.906 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.102 -1.921 -1.328 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.205 -1.930 -0.151 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.043 -1.102 2.224 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.363 0.283 1.195 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.590 0.984 2.651 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.360 1.364 0.040 0.00 0.00 H+0 HETATM 76 H UNK 0 0.855 3.885 0.853 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.187 4.928 1.840 0.00 0.00 H+0 HETATM 78 H UNK 0 0.633 3.547 2.604 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.904 -2.550 3.652 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.482 -1.829 3.906 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.165 -2.731 2.425 0.00 0.00 H+0 HETATM 82 H UNK 0 1.049 0.405 5.548 0.00 0.00 H+0 HETATM 83 H UNK 0 0.581 1.981 4.821 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.165 1.432 6.337 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.328 -2.196 1.028 0.00 0.00 H+0 HETATM 86 H UNK 0 3.120 0.316 2.051 0.00 0.00 H+0 HETATM 87 H UNK 0 3.571 -0.925 3.224 0.00 0.00 H+0 HETATM 88 H UNK 0 3.882 -1.197 1.482 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 3 1 48 49 CONECT 3 5 4 2 CONECT 4 3 CONECT 5 6 3 CONECT 6 5 24 7 50 CONECT 7 6 8 12 51 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 52 53 54 CONECT 11 9 CONECT 12 21 14 7 13 CONECT 13 12 55 CONECT 14 12 18 15 56 CONECT 15 17 16 14 CONECT 16 15 57 58 59 CONECT 17 15 CONECT 18 14 19 60 61 CONECT 19 20 18 21 62 CONECT 20 19 63 CONECT 21 23 12 19 22 CONECT 22 21 64 65 66 CONECT 23 21 67 68 69 CONECT 24 40 6 29 25 CONECT 25 26 24 70 CONECT 26 27 25 71 CONECT 27 28 26 72 73 CONECT 28 29 34 27 74 CONECT 29 28 30 24 75 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 76 77 78 CONECT 33 31 CONECT 34 28 40 35 36 CONECT 35 34 79 80 81 CONECT 36 34 37 CONECT 37 36 38 39 CONECT 38 37 82 83 84 CONECT 39 37 CONECT 40 24 34 41 85 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 86 87 88 CONECT 44 42 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 2 CONECT 49 2 CONECT 50 6 CONECT 51 7 CONECT 52 10 CONECT 53 10 CONECT 54 10 CONECT 55 13 CONECT 56 14 CONECT 57 16 CONECT 58 16 CONECT 59 16 CONECT 60 18 CONECT 61 18 CONECT 62 19 CONECT 63 20 CONECT 64 22 CONECT 65 22 CONECT 66 22 CONECT 67 23 CONECT 68 23 CONECT 69 23 CONECT 70 25 CONECT 71 26 CONECT 72 27 CONECT 73 27 CONECT 74 28 CONECT 75 29 CONECT 76 32 CONECT 77 32 CONECT 78 32 CONECT 79 35 CONECT 80 35 CONECT 81 35 CONECT 82 38 CONECT 83 38 CONECT 84 38 CONECT 85 40 CONECT 86 43 CONECT 87 43 CONECT 88 43 MASTER 0 0 0 0 0 0 0 0 88 0 180 0 END SMILES for NP0041555 (secopieristoxin A)[H]O[C@@]1([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[H])[C@](O[H])([C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@]23C([H])=C([H])C([H])([H])[C@]([H])([C@@]2([H])OC(=O)C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])[C@]3([H])OC(=O)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H] INCHI for NP0041555 (secopieristoxin A)InChI=1S/C31H44O13/c1-10-23(38)43-25(26(41-17(4)34)31(39)21(15(2)32)14-22(37)28(31,7)8)30-13-11-12-20(24(30)40-16(3)33)29(9,44-19(6)36)27(30)42-18(5)35/h11,13,20-22,24-27,37,39H,10,12,14H2,1-9H3/t20-,21+,22+,24-,25-,26-,27+,29+,30+,31+/m1/s1 3D Structure for NP0041555 (secopieristoxin A) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C31H44O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 624.6800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 624.27819 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R)-2-[(1R,3S,5R)-5-acetyl-1,3-dihydroxy-2,2-dimethylcyclopentyl]-2-(acetyloxy)-1-[(1S,5R,6S,7R,8R)-6,7,8-tris(acetyloxy)-6-methylbicyclo[3.2.1]oct-2-en-1-yl]ethyl propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R)-2-[(1R,3S,5R)-5-acetyl-1,3-dihydroxy-2,2-dimethylcyclopentyl]-2-(acetyloxy)-1-[(1S,5R,6S,7R,8R)-6,7,8-tris(acetyloxy)-6-methylbicyclo[3.2.1]oct-2-en-1-yl]ethyl propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[H])[C@](O[H])([C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@]23C([H])=C([H])C([H])([H])[C@]([H])([C@@]2([H])OC(=O)C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])[C@]3([H])OC(=O)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H44O13/c1-10-23(38)43-25(26(41-17(4)34)31(39)21(15(2)32)14-22(37)28(31,7)8)30-13-11-12-20(24(30)40-16(3)33)29(9,44-19(6)36)27(30)42-18(5)35/h11,13,20-22,24-27,37,39H,10,12,14H2,1-9H3/t20-,21+,22+,24-,25-,26-,27+,29+,30+,31+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HZCFTMOUJSQRMR-VMINSPKESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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