Showing NP-Card for yessotoxin (NP0042769)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-21 00:20:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:18:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0042769 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | yessotoxin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0³,²⁵.0⁵,²².0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³¹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]Nonatetracontan-14-yl]oxidanesulfonic acid belongs to the class of organic compounds known as ciguatera toxins. These are lipid-soluble polyether compounds consisting of 13 to 14 rings fused by ether linkages into a most rigid ladder-like structure. yessotoxin is found in Gambierdiscus toxicus GTP2 strain, Mizuhopecten yessoensis, Mytilus galloprovincialis and Protoceratium reticulatum. yessotoxin was first documented in 2013 (Watanabe, R., et al.). Based on a literature review very few articles have been published on [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0³,²⁵.0⁵,²².0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³¹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]Nonatetracontan-14-yl]oxidanesulfonic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0042769 (yessotoxin)
Mrv1652306212102203D
160170 0 0 0 0 999 V2000
-0.4415 -2.6371 -6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7947 -3.1370 -6.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2344 -4.4654 -6.0183 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5589 -5.5458 -7.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5213 -5.3564 -8.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8892 -6.8848 -6.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0467 -7.2406 -5.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3236 -8.6273 -4.7201 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1044 -9.5106 -5.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2174 -8.4157 -3.6053 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0547 -9.3975 -4.1731 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5372 -8.7882 -2.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 -7.7580 -3.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8788 -7.2141 -1.7996 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9222 -6.1299 -2.0461 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3764 -5.5511 -0.8127 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1507 -4.3750 -1.0872 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5624 -3.6831 0.2067 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4167 -2.4533 -0.1261 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8400 -1.8630 1.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7836 -0.4336 1.0909 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6064 0.0065 1.9531 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5548 1.5305 2.0107 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4096 1.8971 2.7691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 3.2225 2.5227 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4191 3.1576 2.7974 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1987 4.5456 2.8258 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5897 4.4478 3.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2042 5.7402 3.1642 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7002 5.6069 3.4362 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3247 6.9984 3.5397 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6948 6.8773 3.9072 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 8.1244 4.0095 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6406 8.6890 2.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8061 7.6530 4.5703 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7201 8.6492 5.2727 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9689 9.8056 4.4974 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9022 10.9569 5.1680 S 0 0 2 0 0 6 0 0 0 0 0 0
11.2851 10.6053 4.9604 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3631 11.2139 6.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5529 12.2538 4.2831 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6909 9.1489 4.9433 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2653 10.4355 4.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1712 11.6129 5.8531 S 0 0 1 0 0 6 0 0 0 0 0 0
7.1129 12.6291 5.4199 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7885 11.9134 6.1246 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8174 10.9432 7.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1868 9.2184 4.6424 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5705 7.8304 4.5791 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1814 7.9353 4.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5613 6.6448 4.2322 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0674 6.7835 3.9540 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5616 5.3954 3.8517 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9273 5.5151 3.4631 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6179 4.2481 3.4435 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0732 4.5927 3.0857 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9224 3.6251 2.2628 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8735 2.1094 2.5686 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0717 1.8860 4.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 1.5855 1.8285 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1183 0.1669 1.5781 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6906 -0.5487 2.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1730 0.0967 0.4334 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4810 -1.2706 -0.1976 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5563 -1.6814 -1.3771 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4331 -2.0396 -2.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6239 -2.8692 -1.0054 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1310 -3.4984 -2.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4140 -4.7075 -1.9016 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0274 -5.4443 -3.1986 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3493 -4.5068 -4.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1140 -6.6673 -2.8789 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9474 -7.7235 -2.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 -7.2467 -4.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6429 -8.2585 -3.9548 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1512 -8.7154 -5.3269 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0565 -9.7383 -5.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1175 -10.9259 -5.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2234 -3.1851 -5.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 -1.6693 -6.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5483 -2.5542 -7.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1235 -4.2789 -5.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4513 -4.8415 -5.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7449 -6.1524 -9.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2619 -4.4002 -8.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9785 -7.6521 -7.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9840 -6.4762 -4.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4167 -10.4442 -5.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 -9.7682 -6.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0286 -9.0160 -6.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6438 -8.3238 -2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 -10.3512 -3.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0272 -6.9192 -3.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0218 -6.8024 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2637 -8.0122 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4008 -5.3462 -2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5208 -3.6650 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 -3.3901 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1109 -4.3737 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7702 -1.7706 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5960 -0.0453 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 -0.4359 2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6701 -0.3837 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4162 1.8635 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0585 3.5062 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2256 2.6398 3.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0755 2.5337 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 4.9814 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0872 6.1945 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8768 5.0332 4.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1864 5.0240 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2440 7.4613 2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9946 7.9047 1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7078 9.0678 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3622 9.5101 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3697 7.1914 3.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6317 6.8304 5.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2712 8.9271 6.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6756 8.1584 5.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6821 12.6182 4.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8181 8.8261 5.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7790 11.1826 7.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6659 9.8024 5.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0020 9.7666 3.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6650 7.3742 5.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6729 6.1876 5.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1028 7.3552 3.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4199 7.3706 4.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 4.9304 4.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6125 3.8557 4.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6003 4.8018 4.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0949 5.5571 2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6846 3.7752 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9661 3.9641 2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0945 2.1438 4.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3830 2.4716 4.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9069 0.8487 4.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4859 0.0474 3.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9316 -0.7206 3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0986 -1.5355 2.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8988 0.8069 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1154 0.4987 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5226 -2.0583 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5111 -1.1963 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9384 -0.8321 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8250 -2.2300 -3.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1082 -1.2132 -2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0397 -2.9296 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2340 -3.6081 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0795 -5.3590 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9206 -5.7590 -3.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9609 -3.7491 -4.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3365 -7.3545 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3742 -8.6249 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 -8.0523 -2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 -9.1337 -3.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7892 -7.8590 -5.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9980 -9.1159 -5.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9325 -11.1713 -6.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6438 -11.6879 -5.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
30 31 1 0 0 0 0
38 39 2 0 0 0 0
31112 1 6 0 0 0
38 40 2 0 0 0 0
17 16 1 0 0 0 0
69 70 1 0 0 0 0
70 72 1 0 0 0 0
15 16 1 0 0 0 0
15 72 1 0 0 0 0
31 49 1 0 0 0 0
44 43 1 6 0 0 0
31 32 1 0 0 0 0
44 47 1 0 0 0 0
15 14 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
13 14 1 0 0 0 0
13 75 1 0 0 0 0
49 50 1 0 0 0 0
44 45 2 0 0 0 0
49125 1 1 0 0 0
44 46 2 0 0 0 0
42 33 1 0 0 0 0
13 12 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 11 1 0 0 0 0
11 12 1 0 0 0 0
55 25 1 0 0 0 0
23 22 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
21 22 1 0 0 0 0
55 54 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
53 54 1 0 0 0 0
53 27 1 0 0 0 0
33 32 1 0 0 0 0
49 48 1 0 0 0 0
23 58 1 0 0 0 0
33 34 1 6 0 0 0
53 52 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
51 52 1 0 0 0 0
58 57 1 0 0 0 0
77 78 2 3 0 0 0
51 29 1 0 0 0 0
53129 1 1 0 0 0
23 24 1 0 0 0 0
55130 1 1 0 0 0
42 43 1 0 0 0 0
58 59 1 1 0 0 0
57 56 1 0 0 0 0
61 62 1 1 0 0 0
24 25 1 0 0 0 0
65 66 1 0 0 0 0
56 55 1 0 0 0 0
67149 1 1 0 0 0
48 42 1 0 0 0 0
69150 1 1 0 0 0
33 35 1 0 0 0 0
72 73 1 1 0 0 0
51 50 1 0 0 0 0
75156 1 1 0 0 0
35 36 1 0 0 0 0
11 92 1 1 0 0 0
51126 1 1 0 0 0
11 8 1 0 0 0 0
36 37 1 0 0 0 0
8 7 1 0 0 0 0
64 63 1 0 0 0 0
8 9 1 0 0 0 0
63 61 1 0 0 0 0
13 93 1 6 0 0 0
61 21 1 0 0 0 0
15 96 1 6 0 0 0
21 20 1 0 0 0 0
17 97 1 6 0 0 0
20 19 1 0 0 0 0
19100 1 6 0 0 0
67 65 1 0 0 0 0
21101 1 6 0 0 0
65 64 1 0 0 0 0
23104 1 6 0 0 0
19 67 1 0 0 0 0
25105 1 6 0 0 0
29 30 1 0 0 0 0
27108 1 6 0 0 0
38 37 1 6 0 0 0
70 71 1 0 0 0 0
29109 1 6 0 0 0
7 6 2 0 0 0 0
38 41 1 0 0 0 0
6 4 1 0 0 0 0
19 18 1 0 0 0 0
4 5 2 0 0 0 0
67 68 1 0 0 0 0
4 3 1 0 0 0 0
68 69 1 0 0 0 0
3 2 1 0 0 0 0
17 18 1 0 0 0 0
2 1 2 3 0 0 0
17 69 1 0 0 0 0
8 10 1 1 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
48123 1 0 0 0 0
48124 1 0 0 0 0
42121 1 1 0 0 0
34113 1 0 0 0 0
34114 1 0 0 0 0
34115 1 0 0 0 0
35116 1 0 0 0 0
35117 1 0 0 0 0
36118 1 0 0 0 0
36119 1 0 0 0 0
41120 1 0 0 0 0
47122 1 0 0 0 0
22102 1 0 0 0 0
22103 1 0 0 0 0
57133 1 0 0 0 0
57134 1 0 0 0 0
56131 1 0 0 0 0
56132 1 0 0 0 0
64143 1 0 0 0 0
64144 1 0 0 0 0
63141 1 0 0 0 0
63142 1 0 0 0 0
65145 1 6 0 0 0
18 98 1 0 0 0 0
18 99 1 0 0 0 0
70151 1 6 0 0 0
14 94 1 0 0 0 0
14 95 1 0 0 0 0
76157 1 0 0 0 0
76158 1 0 0 0 0
26106 1 0 0 0 0
26107 1 0 0 0 0
52127 1 0 0 0 0
52128 1 0 0 0 0
78159 1 0 0 0 0
78160 1 0 0 0 0
59135 1 0 0 0 0
59136 1 0 0 0 0
59137 1 0 0 0 0
62138 1 0 0 0 0
62139 1 0 0 0 0
62140 1 0 0 0 0
66146 1 0 0 0 0
66147 1 0 0 0 0
66148 1 0 0 0 0
73153 1 0 0 0 0
73154 1 0 0 0 0
73155 1 0 0 0 0
7 87 1 0 0 0 0
9 88 1 0 0 0 0
9 89 1 0 0 0 0
9 90 1 0 0 0 0
71152 1 0 0 0 0
6 86 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
3 82 1 0 0 0 0
3 83 1 0 0 0 0
2 81 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
10 91 1 0 0 0 0
M END
3D MOL for NP0042769 (yessotoxin)
RDKit 3D
160170 0 0 0 0 0 0 0 0999 V2000
-0.4415 -2.6371 -6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7947 -3.1370 -6.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2344 -4.4654 -6.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5589 -5.5458 -7.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5213 -5.3564 -8.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8892 -6.8848 -6.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0467 -7.2406 -5.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3236 -8.6273 -4.7201 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1044 -9.5106 -5.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2174 -8.4157 -3.6053 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0547 -9.3975 -4.1731 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5372 -8.7882 -2.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 -7.7580 -3.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8788 -7.2141 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9222 -6.1299 -2.0461 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3764 -5.5511 -0.8127 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1507 -4.3750 -1.0872 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5624 -3.6831 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4167 -2.4533 -0.1261 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8400 -1.8630 1.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7836 -0.4336 1.0909 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6064 0.0065 1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5548 1.5305 2.0107 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4096 1.8971 2.7691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 3.2225 2.5227 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4191 3.1576 2.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1987 4.5456 2.8258 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5897 4.4478 3.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2042 5.7402 3.1642 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7002 5.6069 3.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3247 6.9984 3.5397 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6948 6.8773 3.9072 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 8.1244 4.0095 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6406 8.6890 2.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8061 7.6530 4.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7201 8.6492 5.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9689 9.8056 4.4974 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9022 10.9569 5.1680 S 0 0 2 0 0 6 0 0 0 0 0 0
11.2851 10.6053 4.9604 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3631 11.2139 6.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5529 12.2538 4.2831 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6909 9.1489 4.9433 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2653 10.4355 4.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1712 11.6129 5.8531 S 0 0 1 0 0 6 0 0 0 0 0 0
7.1129 12.6291 5.4199 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7885 11.9134 6.1246 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8174 10.9432 7.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1868 9.2184 4.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5705 7.8304 4.5791 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1814 7.9353 4.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5613 6.6448 4.2322 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0674 6.7835 3.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5616 5.3954 3.8517 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9273 5.5151 3.4631 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6179 4.2481 3.4435 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0732 4.5927 3.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9224 3.6251 2.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8735 2.1094 2.5686 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0717 1.8860 4.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 1.5855 1.8285 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1183 0.1669 1.5781 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6906 -0.5487 2.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1730 0.0967 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4810 -1.2706 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5563 -1.6814 -1.3771 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4331 -2.0396 -2.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6239 -2.8692 -1.0054 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1310 -3.4984 -2.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4140 -4.7075 -1.9016 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0274 -5.4443 -3.1986 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3493 -4.5068 -4.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1140 -6.6673 -2.8789 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9474 -7.7235 -2.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 -7.2467 -4.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6429 -8.2585 -3.9548 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1512 -8.7154 -5.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 -9.7383 -5.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1175 -10.9259 -5.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2234 -3.1851 -5.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 -1.6693 -6.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5483 -2.5542 -7.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1235 -4.2789 -5.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4513 -4.8415 -5.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7449 -6.1524 -9.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2619 -4.4002 -8.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9785 -7.6521 -7.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9840 -6.4762 -4.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4167 -10.4442 -5.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 -9.7682 -6.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0286 -9.0160 -6.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6438 -8.3238 -2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 -10.3512 -3.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0272 -6.9192 -3.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0218 -6.8024 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2637 -8.0122 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4008 -5.3462 -2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5208 -3.6650 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 -3.3901 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1109 -4.3737 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7702 -1.7706 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5960 -0.0453 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 -0.4359 2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6701 -0.3837 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4162 1.8635 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0585 3.5062 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2256 2.6398 3.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0755 2.5337 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 4.9814 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0872 6.1945 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8768 5.0332 4.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1864 5.0240 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2440 7.4613 2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9946 7.9047 1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7078 9.0678 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3622 9.5101 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3697 7.1914 3.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6317 6.8304 5.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2712 8.9271 6.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6756 8.1584 5.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6821 12.6182 4.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8181 8.8261 5.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7790 11.1826 7.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6659 9.8024 5.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0020 9.7666 3.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6650 7.3742 5.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6729 6.1876 5.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1028 7.3552 3.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4199 7.3706 4.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 4.9304 4.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6125 3.8557 4.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6003 4.8018 4.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0949 5.5571 2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6846 3.7752 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9661 3.9641 2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0945 2.1438 4.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3830 2.4716 4.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9069 0.8487 4.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4859 0.0474 3.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9316 -0.7206 3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0986 -1.5355 2.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8988 0.8069 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1154 0.4987 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5226 -2.0583 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5111 -1.1963 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9384 -0.8321 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8250 -2.2300 -3.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1082 -1.2132 -2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0397 -2.9296 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2340 -3.6081 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0795 -5.3590 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9206 -5.7590 -3.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9609 -3.7491 -4.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3365 -7.3545 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3742 -8.6249 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 -8.0523 -2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 -9.1337 -3.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7892 -7.8590 -5.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9980 -9.1159 -5.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9325 -11.1713 -6.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6438 -11.6879 -5.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
30 31 1 0
38 39 2 0
31112 1 6
38 40 2 0
17 16 1 0
69 70 1 0
70 72 1 0
15 16 1 0
15 72 1 0
31 49 1 0
44 43 1 6
31 32 1 0
44 47 1 0
15 14 1 0
72 74 1 0
74 75 1 0
13 14 1 0
13 75 1 0
49 50 1 0
44 45 2 0
49125 1 1
44 46 2 0
42 33 1 0
13 12 1 0
75 76 1 0
76 77 1 0
77 11 1 0
11 12 1 0
55 25 1 0
23 22 1 0
58 60 1 0
60 61 1 0
21 22 1 0
55 54 1 0
25 26 1 0
26 27 1 0
53 54 1 0
53 27 1 0
33 32 1 0
49 48 1 0
23 58 1 0
33 34 1 6
53 52 1 0
27 28 1 0
28 29 1 0
51 52 1 0
58 57 1 0
77 78 2 3
51 29 1 0
53129 1 1
23 24 1 0
55130 1 1
42 43 1 0
58 59 1 1
57 56 1 0
61 62 1 1
24 25 1 0
65 66 1 0
56 55 1 0
67149 1 1
48 42 1 0
69150 1 1
33 35 1 0
72 73 1 1
51 50 1 0
75156 1 1
35 36 1 0
11 92 1 1
51126 1 1
11 8 1 0
36 37 1 0
8 7 1 0
64 63 1 0
8 9 1 0
63 61 1 0
13 93 1 6
61 21 1 0
15 96 1 6
21 20 1 0
17 97 1 6
20 19 1 0
19100 1 6
67 65 1 0
21101 1 6
65 64 1 0
23104 1 6
19 67 1 0
25105 1 6
29 30 1 0
27108 1 6
38 37 1 6
70 71 1 0
29109 1 6
7 6 2 0
38 41 1 0
6 4 1 0
19 18 1 0
4 5 2 0
67 68 1 0
4 3 1 0
68 69 1 0
3 2 1 0
17 18 1 0
2 1 2 3
17 69 1 0
8 10 1 1
30110 1 0
30111 1 0
48123 1 0
48124 1 0
42121 1 1
34113 1 0
34114 1 0
34115 1 0
35116 1 0
35117 1 0
36118 1 0
36119 1 0
41120 1 0
47122 1 0
22102 1 0
22103 1 0
57133 1 0
57134 1 0
56131 1 0
56132 1 0
64143 1 0
64144 1 0
63141 1 0
63142 1 0
65145 1 6
18 98 1 0
18 99 1 0
70151 1 6
14 94 1 0
14 95 1 0
76157 1 0
76158 1 0
26106 1 0
26107 1 0
52127 1 0
52128 1 0
78159 1 0
78160 1 0
59135 1 0
59136 1 0
59137 1 0
62138 1 0
62139 1 0
62140 1 0
66146 1 0
66147 1 0
66148 1 0
73153 1 0
73154 1 0
73155 1 0
7 87 1 0
9 88 1 0
9 89 1 0
9 90 1 0
71152 1 0
6 86 1 0
5 84 1 0
5 85 1 0
3 82 1 0
3 83 1 0
2 81 1 0
1 79 1 0
1 80 1 0
10 91 1 0
M END
3D SDF for NP0042769 (yessotoxin)
Mrv1652306212102203D
160170 0 0 0 0 999 V2000
-0.4415 -2.6371 -6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7947 -3.1370 -6.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2344 -4.4654 -6.0183 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5589 -5.5458 -7.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5213 -5.3564 -8.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8892 -6.8848 -6.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0467 -7.2406 -5.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3236 -8.6273 -4.7201 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1044 -9.5106 -5.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2174 -8.4157 -3.6053 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0547 -9.3975 -4.1731 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5372 -8.7882 -2.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 -7.7580 -3.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8788 -7.2141 -1.7996 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9222 -6.1299 -2.0461 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3764 -5.5511 -0.8127 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1507 -4.3750 -1.0872 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5624 -3.6831 0.2067 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4167 -2.4533 -0.1261 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8400 -1.8630 1.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7836 -0.4336 1.0909 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6064 0.0065 1.9531 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5548 1.5305 2.0107 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4096 1.8971 2.7691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 3.2225 2.5227 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4191 3.1576 2.7974 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1987 4.5456 2.8258 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5897 4.4478 3.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2042 5.7402 3.1642 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7002 5.6069 3.4362 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3247 6.9984 3.5397 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6948 6.8773 3.9072 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 8.1244 4.0095 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6406 8.6890 2.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8061 7.6530 4.5703 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7201 8.6492 5.2727 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9689 9.8056 4.4974 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9022 10.9569 5.1680 S 0 0 2 0 0 6 0 0 0 0 0 0
11.2851 10.6053 4.9604 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3631 11.2139 6.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5529 12.2538 4.2831 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6909 9.1489 4.9433 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2653 10.4355 4.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1712 11.6129 5.8531 S 0 0 1 0 0 6 0 0 0 0 0 0
7.1129 12.6291 5.4199 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7885 11.9134 6.1246 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8174 10.9432 7.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1868 9.2184 4.6424 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5705 7.8304 4.5791 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1814 7.9353 4.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5613 6.6448 4.2322 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0674 6.7835 3.9540 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5616 5.3954 3.8517 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9273 5.5151 3.4631 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6179 4.2481 3.4435 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0732 4.5927 3.0857 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9224 3.6251 2.2628 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8735 2.1094 2.5686 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0717 1.8860 4.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 1.5855 1.8285 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1183 0.1669 1.5781 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6906 -0.5487 2.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1730 0.0967 0.4334 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4810 -1.2706 -0.1976 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5563 -1.6814 -1.3771 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4331 -2.0396 -2.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6239 -2.8692 -1.0054 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1310 -3.4984 -2.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4140 -4.7075 -1.9016 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0274 -5.4443 -3.1986 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3493 -4.5068 -4.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1140 -6.6673 -2.8789 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9474 -7.7235 -2.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 -7.2467 -4.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6429 -8.2585 -3.9548 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1512 -8.7154 -5.3269 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0565 -9.7383 -5.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1175 -10.9259 -5.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2234 -3.1851 -5.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 -1.6693 -6.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5483 -2.5542 -7.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1235 -4.2789 -5.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4513 -4.8415 -5.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7449 -6.1524 -9.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2619 -4.4002 -8.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9785 -7.6521 -7.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9840 -6.4762 -4.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4167 -10.4442 -5.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 -9.7682 -6.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0286 -9.0160 -6.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6438 -8.3238 -2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 -10.3512 -3.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0272 -6.9192 -3.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0218 -6.8024 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2637 -8.0122 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4008 -5.3462 -2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5208 -3.6650 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 -3.3901 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1109 -4.3737 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7702 -1.7706 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5960 -0.0453 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 -0.4359 2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6701 -0.3837 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4162 1.8635 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0585 3.5062 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2256 2.6398 3.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0755 2.5337 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 4.9814 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0872 6.1945 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8768 5.0332 4.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1864 5.0240 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2440 7.4613 2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9946 7.9047 1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7078 9.0678 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3622 9.5101 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3697 7.1914 3.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6317 6.8304 5.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2712 8.9271 6.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6756 8.1584 5.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6821 12.6182 4.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8181 8.8261 5.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7790 11.1826 7.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6659 9.8024 5.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0020 9.7666 3.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6650 7.3742 5.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6729 6.1876 5.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1028 7.3552 3.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4199 7.3706 4.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 4.9304 4.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6125 3.8557 4.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6003 4.8018 4.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0949 5.5571 2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6846 3.7752 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9661 3.9641 2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0945 2.1438 4.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3830 2.4716 4.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9069 0.8487 4.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4859 0.0474 3.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9316 -0.7206 3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0986 -1.5355 2.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8988 0.8069 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1154 0.4987 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5226 -2.0583 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5111 -1.1963 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9384 -0.8321 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8250 -2.2300 -3.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1082 -1.2132 -2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0397 -2.9296 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2340 -3.6081 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0795 -5.3590 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9206 -5.7590 -3.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9609 -3.7491 -4.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3365 -7.3545 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3742 -8.6249 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 -8.0523 -2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 -9.1337 -3.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7892 -7.8590 -5.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9980 -9.1159 -5.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9325 -11.1713 -6.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6438 -11.6879 -5.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
30 31 1 0 0 0 0
38 39 2 0 0 0 0
31112 1 6 0 0 0
38 40 2 0 0 0 0
17 16 1 0 0 0 0
69 70 1 0 0 0 0
70 72 1 0 0 0 0
15 16 1 0 0 0 0
15 72 1 0 0 0 0
31 49 1 0 0 0 0
44 43 1 6 0 0 0
31 32 1 0 0 0 0
44 47 1 0 0 0 0
15 14 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
13 14 1 0 0 0 0
13 75 1 0 0 0 0
49 50 1 0 0 0 0
44 45 2 0 0 0 0
49125 1 1 0 0 0
44 46 2 0 0 0 0
42 33 1 0 0 0 0
13 12 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 11 1 0 0 0 0
11 12 1 0 0 0 0
55 25 1 0 0 0 0
23 22 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
21 22 1 0 0 0 0
55 54 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
53 54 1 0 0 0 0
53 27 1 0 0 0 0
33 32 1 0 0 0 0
49 48 1 0 0 0 0
23 58 1 0 0 0 0
33 34 1 6 0 0 0
53 52 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
51 52 1 0 0 0 0
58 57 1 0 0 0 0
77 78 2 3 0 0 0
51 29 1 0 0 0 0
53129 1 1 0 0 0
23 24 1 0 0 0 0
55130 1 1 0 0 0
42 43 1 0 0 0 0
58 59 1 1 0 0 0
57 56 1 0 0 0 0
61 62 1 1 0 0 0
24 25 1 0 0 0 0
65 66 1 0 0 0 0
56 55 1 0 0 0 0
67149 1 1 0 0 0
48 42 1 0 0 0 0
69150 1 1 0 0 0
33 35 1 0 0 0 0
72 73 1 1 0 0 0
51 50 1 0 0 0 0
75156 1 1 0 0 0
35 36 1 0 0 0 0
11 92 1 1 0 0 0
51126 1 1 0 0 0
11 8 1 0 0 0 0
36 37 1 0 0 0 0
8 7 1 0 0 0 0
64 63 1 0 0 0 0
8 9 1 0 0 0 0
63 61 1 0 0 0 0
13 93 1 6 0 0 0
61 21 1 0 0 0 0
15 96 1 6 0 0 0
21 20 1 0 0 0 0
17 97 1 6 0 0 0
20 19 1 0 0 0 0
19100 1 6 0 0 0
67 65 1 0 0 0 0
21101 1 6 0 0 0
65 64 1 0 0 0 0
23104 1 6 0 0 0
19 67 1 0 0 0 0
25105 1 6 0 0 0
29 30 1 0 0 0 0
27108 1 6 0 0 0
38 37 1 6 0 0 0
70 71 1 0 0 0 0
29109 1 6 0 0 0
7 6 2 0 0 0 0
38 41 1 0 0 0 0
6 4 1 0 0 0 0
19 18 1 0 0 0 0
4 5 2 0 0 0 0
67 68 1 0 0 0 0
4 3 1 0 0 0 0
68 69 1 0 0 0 0
3 2 1 0 0 0 0
17 18 1 0 0 0 0
2 1 2 3 0 0 0
17 69 1 0 0 0 0
8 10 1 1 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
48123 1 0 0 0 0
48124 1 0 0 0 0
42121 1 1 0 0 0
34113 1 0 0 0 0
34114 1 0 0 0 0
34115 1 0 0 0 0
35116 1 0 0 0 0
35117 1 0 0 0 0
36118 1 0 0 0 0
36119 1 0 0 0 0
41120 1 0 0 0 0
47122 1 0 0 0 0
22102 1 0 0 0 0
22103 1 0 0 0 0
57133 1 0 0 0 0
57134 1 0 0 0 0
56131 1 0 0 0 0
56132 1 0 0 0 0
64143 1 0 0 0 0
64144 1 0 0 0 0
63141 1 0 0 0 0
63142 1 0 0 0 0
65145 1 6 0 0 0
18 98 1 0 0 0 0
18 99 1 0 0 0 0
70151 1 6 0 0 0
14 94 1 0 0 0 0
14 95 1 0 0 0 0
76157 1 0 0 0 0
76158 1 0 0 0 0
26106 1 0 0 0 0
26107 1 0 0 0 0
52127 1 0 0 0 0
52128 1 0 0 0 0
78159 1 0 0 0 0
78160 1 0 0 0 0
59135 1 0 0 0 0
59136 1 0 0 0 0
59137 1 0 0 0 0
62138 1 0 0 0 0
62139 1 0 0 0 0
62140 1 0 0 0 0
66146 1 0 0 0 0
66147 1 0 0 0 0
66148 1 0 0 0 0
73153 1 0 0 0 0
73154 1 0 0 0 0
73155 1 0 0 0 0
7 87 1 0 0 0 0
9 88 1 0 0 0 0
9 89 1 0 0 0 0
9 90 1 0 0 0 0
71152 1 0 0 0 0
6 86 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
3 82 1 0 0 0 0
3 83 1 0 0 0 0
2 81 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
10 91 1 0 0 0 0
M END
> <DATABASE_ID>
NP0042769
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])[C@]2([H])O[C@@]3([H])[C@@]([H])(O[C@]4([H])C([H])([H])[C@]5([H])O[C@]6([H])C([H])([H])[C@]7([H])O[C@]8([H])C([H])([H])[C@]9([H])O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])O[S](=O)(=O)O[H])[C@@]([H])(O[S](=O)(=O)O[H])C([H])([H])[C@@]9([H])O[C@@]8([H])C([H])([H])[C@@]7([H])O[C@@]6([H])C([H])([H])C([H])([H])[C@]5(O[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]2([H])C([H])([H])[C@@]3([H])O[C@@]([H])(C(=C([H])[H])C([H])([H])[C@]3([H])O[C@]12C([H])([H])[H])[C@](O[H])(C(\[H])=C(/[H])C(=C([H])[H])C([H])([H])C([H])=C([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/b15-12+/t29-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44+,45-,46-,47+,48+,49+,50-,51+,52+,53-,54+,55-/m0/s1
> <INCHI_KEY>
HCYDZFJGUKMTQB-AVHIVUAZSA-N
> <FORMULA>
C55H82O21S2
> <MOLECULAR_WEIGHT>
1143.36
> <EXACT_MASS>
1142.479002008
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
160
> <JCHEM_AVERAGE_POLARIZABILITY>
123.717805451435
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl]oxidanesulfonic acid
> <ALOGPS_LOGP>
0.48
> <JCHEM_LOGP>
-0.4383913164538173
> <ALOGPS_LOGS>
-4.50
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
-1.6435830994144567
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2791826549666263
> <JCHEM_PKA_STRONGEST_BASIC>
-3.414592145476327
> <JCHEM_POLAR_SURFACE_AREA>
269.18999999999994
> <JCHEM_REFRACTIVITY>
275.5946
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.63e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl]oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0042769 (yessotoxin)
RDKit 3D
160170 0 0 0 0 0 0 0 0999 V2000
-0.4415 -2.6371 -6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7947 -3.1370 -6.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2344 -4.4654 -6.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5589 -5.5458 -7.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5213 -5.3564 -8.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8892 -6.8848 -6.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0467 -7.2406 -5.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3236 -8.6273 -4.7201 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1044 -9.5106 -5.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2174 -8.4157 -3.6053 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0547 -9.3975 -4.1731 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5372 -8.7882 -2.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 -7.7580 -3.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8788 -7.2141 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9222 -6.1299 -2.0461 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3764 -5.5511 -0.8127 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1507 -4.3750 -1.0872 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5624 -3.6831 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4167 -2.4533 -0.1261 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8400 -1.8630 1.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7836 -0.4336 1.0909 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6064 0.0065 1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5548 1.5305 2.0107 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4096 1.8971 2.7691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 3.2225 2.5227 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4191 3.1576 2.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1987 4.5456 2.8258 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5897 4.4478 3.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2042 5.7402 3.1642 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7002 5.6069 3.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3247 6.9984 3.5397 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6948 6.8773 3.9072 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 8.1244 4.0095 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6406 8.6890 2.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8061 7.6530 4.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7201 8.6492 5.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9689 9.8056 4.4974 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9022 10.9569 5.1680 S 0 0 2 0 0 6 0 0 0 0 0 0
11.2851 10.6053 4.9604 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3631 11.2139 6.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5529 12.2538 4.2831 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6909 9.1489 4.9433 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2653 10.4355 4.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1712 11.6129 5.8531 S 0 0 1 0 0 6 0 0 0 0 0 0
7.1129 12.6291 5.4199 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7885 11.9134 6.1246 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8174 10.9432 7.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1868 9.2184 4.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5705 7.8304 4.5791 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1814 7.9353 4.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5613 6.6448 4.2322 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0674 6.7835 3.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5616 5.3954 3.8517 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9273 5.5151 3.4631 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6179 4.2481 3.4435 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0732 4.5927 3.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9224 3.6251 2.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8735 2.1094 2.5686 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0717 1.8860 4.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 1.5855 1.8285 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1183 0.1669 1.5781 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6906 -0.5487 2.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1730 0.0967 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4810 -1.2706 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5563 -1.6814 -1.3771 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4331 -2.0396 -2.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6239 -2.8692 -1.0054 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1310 -3.4984 -2.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4140 -4.7075 -1.9016 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0274 -5.4443 -3.1986 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3493 -4.5068 -4.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1140 -6.6673 -2.8789 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9474 -7.7235 -2.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 -7.2467 -4.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6429 -8.2585 -3.9548 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1512 -8.7154 -5.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 -9.7383 -5.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1175 -10.9259 -5.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2234 -3.1851 -5.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 -1.6693 -6.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5483 -2.5542 -7.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1235 -4.2789 -5.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4513 -4.8415 -5.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7449 -6.1524 -9.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2619 -4.4002 -8.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9785 -7.6521 -7.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9840 -6.4762 -4.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4167 -10.4442 -5.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 -9.7682 -6.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0286 -9.0160 -6.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6438 -8.3238 -2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 -10.3512 -3.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0272 -6.9192 -3.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0218 -6.8024 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2637 -8.0122 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4008 -5.3462 -2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5208 -3.6650 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 -3.3901 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1109 -4.3737 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7702 -1.7706 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5960 -0.0453 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 -0.4359 2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6701 -0.3837 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4162 1.8635 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0585 3.5062 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2256 2.6398 3.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0755 2.5337 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 4.9814 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0872 6.1945 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8768 5.0332 4.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1864 5.0240 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2440 7.4613 2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9946 7.9047 1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7078 9.0678 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3622 9.5101 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3697 7.1914 3.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6317 6.8304 5.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2712 8.9271 6.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6756 8.1584 5.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6821 12.6182 4.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8181 8.8261 5.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7790 11.1826 7.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6659 9.8024 5.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0020 9.7666 3.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6650 7.3742 5.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6729 6.1876 5.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1028 7.3552 3.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4199 7.3706 4.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 4.9304 4.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6125 3.8557 4.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6003 4.8018 4.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0949 5.5571 2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6846 3.7752 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9661 3.9641 2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0945 2.1438 4.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3830 2.4716 4.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9069 0.8487 4.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4859 0.0474 3.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9316 -0.7206 3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0986 -1.5355 2.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8988 0.8069 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1154 0.4987 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5226 -2.0583 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5111 -1.1963 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9384 -0.8321 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8250 -2.2300 -3.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1082 -1.2132 -2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0397 -2.9296 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2340 -3.6081 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0795 -5.3590 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9206 -5.7590 -3.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9609 -3.7491 -4.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3365 -7.3545 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3742 -8.6249 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 -8.0523 -2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 -9.1337 -3.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7892 -7.8590 -5.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9980 -9.1159 -5.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9325 -11.1713 -6.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6438 -11.6879 -5.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
30 31 1 0
38 39 2 0
31112 1 6
38 40 2 0
17 16 1 0
69 70 1 0
70 72 1 0
15 16 1 0
15 72 1 0
31 49 1 0
44 43 1 6
31 32 1 0
44 47 1 0
15 14 1 0
72 74 1 0
74 75 1 0
13 14 1 0
13 75 1 0
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49125 1 1
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42 33 1 0
13 12 1 0
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11 12 1 0
55 25 1 0
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58 60 1 0
60 61 1 0
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33 32 1 0
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33 34 1 6
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27 28 1 0
28 29 1 0
51 52 1 0
58 57 1 0
77 78 2 3
51 29 1 0
53129 1 1
23 24 1 0
55130 1 1
42 43 1 0
58 59 1 1
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61 62 1 1
24 25 1 0
65 66 1 0
56 55 1 0
67149 1 1
48 42 1 0
69150 1 1
33 35 1 0
72 73 1 1
51 50 1 0
75156 1 1
35 36 1 0
11 92 1 1
51126 1 1
11 8 1 0
36 37 1 0
8 7 1 0
64 63 1 0
8 9 1 0
63 61 1 0
13 93 1 6
61 21 1 0
15 96 1 6
21 20 1 0
17 97 1 6
20 19 1 0
19100 1 6
67 65 1 0
21101 1 6
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23104 1 6
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25105 1 6
29 30 1 0
27108 1 6
38 37 1 6
70 71 1 0
29109 1 6
7 6 2 0
38 41 1 0
6 4 1 0
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67 68 1 0
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2 1 2 3
17 69 1 0
8 10 1 1
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30111 1 0
48123 1 0
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41120 1 0
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22102 1 0
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62140 1 0
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71152 1 0
6 86 1 0
5 84 1 0
5 85 1 0
3 82 1 0
3 83 1 0
2 81 1 0
1 79 1 0
1 80 1 0
10 91 1 0
M END
PDB for NP0042769 (yessotoxin)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 -0.442 -2.637 -6.443 0.00 0.00 C+0 HETATM 2 C UNK 0 0.795 -3.137 -6.577 0.00 0.00 C+0 HETATM 3 C UNK 0 1.234 -4.465 -6.018 0.00 0.00 C+0 HETATM 4 C UNK 0 1.559 -5.546 -7.044 0.00 0.00 C+0 HETATM 5 C UNK 0 1.521 -5.356 -8.376 0.00 0.00 C+0 HETATM 6 C UNK 0 1.889 -6.885 -6.550 0.00 0.00 C+0 HETATM 7 C UNK 0 2.047 -7.241 -5.263 0.00 0.00 C+0 HETATM 8 C UNK 0 2.324 -8.627 -4.720 0.00 0.00 C+0 HETATM 9 C UNK 0 3.104 -9.511 -5.706 0.00 0.00 C+0 HETATM 10 O UNK 0 3.217 -8.416 -3.605 0.00 0.00 O+0 HETATM 11 C UNK 0 1.055 -9.398 -4.173 0.00 0.00 C+0 HETATM 12 O UNK 0 0.537 -8.788 -2.961 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.432 -7.758 -3.156 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.879 -7.214 -1.800 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.922 -6.130 -2.046 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.376 -5.551 -0.813 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.151 -4.375 -1.087 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.562 -3.683 0.207 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.417 -2.453 -0.126 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.840 -1.863 1.098 0.00 0.00 O+0 HETATM 21 C UNK 0 -4.784 -0.434 1.091 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.606 0.007 1.953 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.555 1.531 2.011 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.410 1.897 2.769 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.928 3.223 2.523 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.419 3.158 2.797 0.00 0.00 C+0 HETATM 27 C UNK 0 0.199 4.546 2.826 0.00 0.00 C+0 HETATM 28 O UNK 0 1.590 4.448 3.155 0.00 0.00 O+0 HETATM 29 C UNK 0 2.204 5.740 3.164 0.00 0.00 C+0 HETATM 30 C UNK 0 3.700 5.607 3.436 0.00 0.00 C+0 HETATM 31 C UNK 0 4.325 6.998 3.540 0.00 0.00 C+0 HETATM 32 O UNK 0 5.695 6.877 3.907 0.00 0.00 O+0 HETATM 33 C UNK 0 6.430 8.124 4.010 0.00 0.00 C+0 HETATM 34 C UNK 0 6.641 8.689 2.588 0.00 0.00 C+0 HETATM 35 C UNK 0 7.806 7.653 4.570 0.00 0.00 C+0 HETATM 36 C UNK 0 8.720 8.649 5.273 0.00 0.00 C+0 HETATM 37 O UNK 0 8.969 9.806 4.497 0.00 0.00 O+0 HETATM 38 S UNK 0 9.902 10.957 5.168 0.00 0.00 S+0 HETATM 39 O UNK 0 11.285 10.605 4.960 0.00 0.00 O+0 HETATM 40 O UNK 0 9.363 11.214 6.492 0.00 0.00 O+0 HETATM 41 O UNK 0 9.553 12.254 4.283 0.00 0.00 O+0 HETATM 42 C UNK 0 5.691 9.149 4.943 0.00 0.00 C+0 HETATM 43 O UNK 0 6.265 10.435 4.747 0.00 0.00 O+0 HETATM 44 S UNK 0 6.171 11.613 5.853 0.00 0.00 S+0 HETATM 45 O UNK 0 7.113 12.629 5.420 0.00 0.00 O+0 HETATM 46 O UNK 0 4.789 11.913 6.125 0.00 0.00 O+0 HETATM 47 O UNK 0 6.817 10.943 7.166 0.00 0.00 O+0 HETATM 48 C UNK 0 4.187 9.218 4.642 0.00 0.00 C+0 HETATM 49 C UNK 0 3.571 7.830 4.579 0.00 0.00 C+0 HETATM 50 O UNK 0 2.181 7.935 4.247 0.00 0.00 O+0 HETATM 51 C UNK 0 1.561 6.645 4.232 0.00 0.00 C+0 HETATM 52 C UNK 0 0.067 6.784 3.954 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.562 5.395 3.852 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.927 5.515 3.463 0.00 0.00 O+0 HETATM 55 C UNK 0 -2.618 4.248 3.443 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.073 4.593 3.086 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.922 3.625 2.263 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.874 2.109 2.569 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.072 1.886 4.075 0.00 0.00 C+0 HETATM 60 O UNK 0 -6.000 1.585 1.829 0.00 0.00 O+0 HETATM 61 C UNK 0 -6.118 0.167 1.578 0.00 0.00 C+0 HETATM 62 C UNK 0 -6.691 -0.549 2.814 0.00 0.00 C+0 HETATM 63 C UNK 0 -7.173 0.097 0.433 0.00 0.00 C+0 HETATM 64 C UNK 0 -7.481 -1.271 -0.198 0.00 0.00 C+0 HETATM 65 C UNK 0 -6.556 -1.681 -1.377 0.00 0.00 C+0 HETATM 66 C UNK 0 -7.433 -2.040 -2.591 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.624 -2.869 -1.005 0.00 0.00 C+0 HETATM 68 O UNK 0 -5.131 -3.498 -2.210 0.00 0.00 O+0 HETATM 69 C UNK 0 -4.414 -4.707 -1.902 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.027 -5.444 -3.199 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.349 -4.507 -4.060 0.00 0.00 O+0 HETATM 72 C UNK 0 -3.114 -6.667 -2.879 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.947 -7.723 -2.116 0.00 0.00 C+0 HETATM 74 O UNK 0 -2.646 -7.247 -4.117 0.00 0.00 O+0 HETATM 75 C UNK 0 -1.643 -8.258 -3.955 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.151 -8.715 -5.327 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.057 -9.738 -5.156 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.118 -10.926 -5.785 0.00 0.00 C+0 HETATM 79 H UNK 0 -1.223 -3.185 -5.923 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.699 -1.669 -6.861 0.00 0.00 H+0 HETATM 81 H UNK 0 1.548 -2.554 -7.102 0.00 0.00 H+0 HETATM 82 H UNK 0 2.123 -4.279 -5.402 0.00 0.00 H+0 HETATM 83 H UNK 0 0.451 -4.841 -5.346 0.00 0.00 H+0 HETATM 84 H UNK 0 1.745 -6.152 -9.080 0.00 0.00 H+0 HETATM 85 H UNK 0 1.262 -4.400 -8.818 0.00 0.00 H+0 HETATM 86 H UNK 0 1.978 -7.652 -7.318 0.00 0.00 H+0 HETATM 87 H UNK 0 1.984 -6.476 -4.493 0.00 0.00 H+0 HETATM 88 H UNK 0 3.417 -10.444 -5.223 0.00 0.00 H+0 HETATM 89 H UNK 0 2.523 -9.768 -6.597 0.00 0.00 H+0 HETATM 90 H UNK 0 4.029 -9.016 -6.029 0.00 0.00 H+0 HETATM 91 H UNK 0 2.644 -8.324 -2.819 0.00 0.00 H+0 HETATM 92 H UNK 0 1.447 -10.351 -3.792 0.00 0.00 H+0 HETATM 93 H UNK 0 0.027 -6.919 -3.686 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.022 -6.802 -1.252 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.264 -8.012 -1.154 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.401 -5.346 -2.616 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.521 -3.665 -1.642 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.677 -3.390 0.785 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.111 -4.374 0.861 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.770 -1.771 -0.695 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.596 -0.045 0.080 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.652 -0.436 2.955 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.670 -0.384 1.532 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.416 1.863 0.972 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.059 3.506 1.470 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.226 2.640 3.747 0.00 0.00 H+0 HETATM 107 H UNK 0 0.076 2.534 2.042 0.00 0.00 H+0 HETATM 108 H UNK 0 0.101 4.981 1.822 0.00 0.00 H+0 HETATM 109 H UNK 0 2.087 6.194 2.170 0.00 0.00 H+0 HETATM 110 H UNK 0 3.877 5.033 4.356 0.00 0.00 H+0 HETATM 111 H UNK 0 4.186 5.024 2.644 0.00 0.00 H+0 HETATM 112 H UNK 0 4.244 7.461 2.549 0.00 0.00 H+0 HETATM 113 H UNK 0 6.995 7.905 1.908 0.00 0.00 H+0 HETATM 114 H UNK 0 5.708 9.068 2.158 0.00 0.00 H+0 HETATM 115 H UNK 0 7.362 9.510 2.567 0.00 0.00 H+0 HETATM 116 H UNK 0 8.370 7.191 3.747 0.00 0.00 H+0 HETATM 117 H UNK 0 7.632 6.830 5.279 0.00 0.00 H+0 HETATM 118 H UNK 0 8.271 8.927 6.231 0.00 0.00 H+0 HETATM 119 H UNK 0 9.676 8.158 5.493 0.00 0.00 H+0 HETATM 120 H UNK 0 8.682 12.618 4.578 0.00 0.00 H+0 HETATM 121 H UNK 0 5.818 8.826 5.984 0.00 0.00 H+0 HETATM 122 H UNK 0 7.779 11.183 7.197 0.00 0.00 H+0 HETATM 123 H UNK 0 3.666 9.802 5.409 0.00 0.00 H+0 HETATM 124 H UNK 0 4.002 9.767 3.709 0.00 0.00 H+0 HETATM 125 H UNK 0 3.665 7.374 5.574 0.00 0.00 H+0 HETATM 126 H UNK 0 1.673 6.188 5.226 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.103 7.355 3.032 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.420 7.371 4.742 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.509 4.930 4.846 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.612 3.856 4.469 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.600 4.802 4.027 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.095 5.557 2.558 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.685 3.775 1.200 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.966 3.964 2.343 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.095 2.144 4.372 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.383 2.472 4.687 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.907 0.849 4.367 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.486 0.047 3.275 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.932 -0.721 3.579 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.099 -1.536 2.580 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.899 0.807 -0.359 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.115 0.499 0.834 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.523 -2.058 0.560 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.511 -1.196 -0.573 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.938 -0.832 -1.693 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.825 -2.230 -3.482 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.108 -1.213 -2.840 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.040 -2.930 -2.392 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.234 -3.608 -0.467 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.080 -5.359 -1.323 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.921 -5.759 -3.751 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.961 -3.749 -4.143 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.337 -7.354 -1.163 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.374 -8.625 -1.883 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.793 -8.052 -2.730 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.085 -9.134 -3.463 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.789 -7.859 -5.906 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.998 -9.116 -5.899 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.933 -11.171 -6.460 0.00 0.00 H+0 HETATM 160 H UNK 0 0.644 -11.688 -5.643 0.00 0.00 H+0 CONECT 1 2 79 80 CONECT 2 3 1 81 CONECT 3 4 2 82 83 CONECT 4 6 5 3 CONECT 5 4 84 85 CONECT 6 7 4 86 CONECT 7 8 6 87 CONECT 8 11 7 9 10 CONECT 9 8 88 89 90 CONECT 10 8 91 CONECT 11 77 12 92 8 CONECT 12 13 11 CONECT 13 14 75 12 93 CONECT 14 15 13 94 95 CONECT 15 16 72 14 96 CONECT 16 17 15 CONECT 17 16 97 18 69 CONECT 18 19 17 98 99 CONECT 19 20 100 67 18 CONECT 20 21 19 CONECT 21 22 61 20 101 CONECT 22 23 21 102 103 CONECT 23 22 58 24 104 CONECT 24 23 25 CONECT 25 55 26 24 105 CONECT 26 25 27 106 107 CONECT 27 26 53 28 108 CONECT 28 27 29 CONECT 29 28 51 30 109 CONECT 30 31 29 110 111 CONECT 31 30 112 49 32 CONECT 32 31 33 CONECT 33 42 32 34 35 CONECT 34 33 113 114 115 CONECT 35 33 36 116 117 CONECT 36 35 37 118 119 CONECT 37 36 38 CONECT 38 39 40 37 41 CONECT 39 38 CONECT 40 38 CONECT 41 38 120 CONECT 42 33 43 48 121 CONECT 43 44 42 CONECT 44 43 47 45 46 CONECT 45 44 CONECT 46 44 CONECT 47 44 122 CONECT 48 49 42 123 124 CONECT 49 31 50 125 48 CONECT 50 49 51 CONECT 51 52 29 50 126 CONECT 52 53 51 127 128 CONECT 53 54 27 52 129 CONECT 54 55 53 CONECT 55 25 54 130 56 CONECT 56 57 55 131 132 CONECT 57 58 56 133 134 CONECT 58 60 23 57 59 CONECT 59 58 135 136 137 CONECT 60 58 61 CONECT 61 60 62 63 21 CONECT 62 61 138 139 140 CONECT 63 64 61 141 142 CONECT 64 63 65 143 144 CONECT 65 66 67 64 145 CONECT 66 65 146 147 148 CONECT 67 149 65 19 68 CONECT 68 67 69 CONECT 69 70 150 68 17 CONECT 70 69 72 71 151 CONECT 71 70 152 CONECT 72 70 15 74 73 CONECT 73 72 153 154 155 CONECT 74 72 75 CONECT 75 74 13 76 156 CONECT 76 75 77 157 158 CONECT 77 76 11 78 CONECT 78 77 159 160 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 3 CONECT 83 3 CONECT 84 5 CONECT 85 5 CONECT 86 6 CONECT 87 7 CONECT 88 9 CONECT 89 9 CONECT 90 9 CONECT 91 10 CONECT 92 11 CONECT 93 13 CONECT 94 14 CONECT 95 14 CONECT 96 15 CONECT 97 17 CONECT 98 18 CONECT 99 18 CONECT 100 19 CONECT 101 21 CONECT 102 22 CONECT 103 22 CONECT 104 23 CONECT 105 25 CONECT 106 26 CONECT 107 26 CONECT 108 27 CONECT 109 29 CONECT 110 30 CONECT 111 30 CONECT 112 31 CONECT 113 34 CONECT 114 34 CONECT 115 34 CONECT 116 35 CONECT 117 35 CONECT 118 36 CONECT 119 36 CONECT 120 41 CONECT 121 42 CONECT 122 47 CONECT 123 48 CONECT 124 48 CONECT 125 49 CONECT 126 51 CONECT 127 52 CONECT 128 52 CONECT 129 53 CONECT 130 55 CONECT 131 56 CONECT 132 56 CONECT 133 57 CONECT 134 57 CONECT 135 59 CONECT 136 59 CONECT 137 59 CONECT 138 62 CONECT 139 62 CONECT 140 62 CONECT 141 63 CONECT 142 63 CONECT 143 64 CONECT 144 64 CONECT 145 65 CONECT 146 66 CONECT 147 66 CONECT 148 66 CONECT 149 67 CONECT 150 69 CONECT 151 70 CONECT 152 71 CONECT 153 73 CONECT 154 73 CONECT 155 73 CONECT 156 75 CONECT 157 76 CONECT 158 76 CONECT 159 78 CONECT 160 78 MASTER 0 0 0 0 0 0 0 0 160 0 340 0 END SMILES for NP0042769 (yessotoxin)[H]O[C@]1([H])[C@]2([H])O[C@@]3([H])[C@@]([H])(O[C@]4([H])C([H])([H])[C@]5([H])O[C@]6([H])C([H])([H])[C@]7([H])O[C@]8([H])C([H])([H])[C@]9([H])O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])O[S](=O)(=O)O[H])[C@@]([H])(O[S](=O)(=O)O[H])C([H])([H])[C@@]9([H])O[C@@]8([H])C([H])([H])[C@@]7([H])O[C@@]6([H])C([H])([H])C([H])([H])[C@]5(O[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]2([H])C([H])([H])[C@@]3([H])O[C@@]([H])(C(=C([H])[H])C([H])([H])[C@]3([H])O[C@]12C([H])([H])[H])[C@](O[H])(C(\[H])=C(/[H])C(=C([H])[H])C([H])([H])C([H])=C([H])[H])C([H])([H])[H] INCHI for NP0042769 (yessotoxin)InChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/b15-12+/t29-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44+,45-,46-,47+,48+,49+,50-,51+,52+,53-,54+,55-/m0/s1 3D Structure for NP0042769 (yessotoxin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C55H82O21S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1143.3600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1142.47900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl]oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl]oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]1([H])[C@]2([H])O[C@@]3([H])[C@@]([H])(O[C@]4([H])C([H])([H])[C@]5([H])O[C@]6([H])C([H])([H])[C@]7([H])O[C@]8([H])C([H])([H])[C@]9([H])O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])O[S](=O)(=O)O[H])[C@@]([H])(O[S](=O)(=O)O[H])C([H])([H])[C@@]9([H])O[C@@]8([H])C([H])([H])[C@@]7([H])O[C@@]6([H])C([H])([H])C([H])([H])[C@]5(O[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]2([H])C([H])([H])[C@@]3([H])O[C@@]([H])(C(=C([H])[H])C([H])([H])[C@]3([H])O[C@]12C([H])([H])[H])[C@](O[H])(C(\[H])=C(/[H])C(=C([H])[H])C([H])([H])C([H])=C([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/b15-12+/t29-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44+,45-,46-,47+,48+,49+,50-,51+,52+,53-,54+,55-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HCYDZFJGUKMTQB-AVHIVUAZSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as ciguatera toxins. These are lipid-soluble polyether compounds consisting of 13 to 14 rings fused by ether linkages into a most rigid ladder-like structure. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Ciguatera toxins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Ciguatera toxins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00057773 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 4945067 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C16872 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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