Showing NP-Card for gambieroxide (NP0042768)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-21 00:20:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:18:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0042768 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | gambieroxide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | gambieroxide is found in Gambierdiscus toxicus GTP2 strain. gambieroxide was first documented in 2013 (Watanabe, R., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0042768 (gambieroxide)
Mrv1652306212102203D
173185 0 0 0 0 999 V2000
5.7996 -2.5390 3.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0531 -2.0700 3.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6509 -1.3834 2.0280 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8489 -2.1260 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0932 -1.6230 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5867 -3.4386 0.7710 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7982 -4.6622 1.6127 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9699 -5.4219 1.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7081 -6.0826 1.0556 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4532 -6.3146 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4048 -7.1987 2.0528 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2343 -6.8654 2.8323 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0015 -7.1293 2.1699 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8389 -6.6145 3.0181 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5381 -6.9922 2.3187 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3947 -6.5014 3.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2159 -6.6584 2.2198 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0107 -6.0404 2.9185 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2483 -6.2865 2.0796 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3598 -5.7391 2.7813 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2976 -5.0740 1.9299 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.9719 -1.4403 1.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4836 -0.6226 0.3975 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5745 0.6134 0.3715 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1387 1.6979 -0.5310 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3041 2.8597 -0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7956 3.8942 -1.3254 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.5265 7.3504 -1.7746 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6106 8.6087 -2.4503 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.2656 11.4399 -1.4757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6871 11.4789 -1.7372 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8223 12.9760 -2.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6372 13.0948 -3.5217 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 14.2792 -4.3527 S 0 0 2 0 0 6 0 0 0 0 0 0
-4.5742 14.6826 -3.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4151 13.8779 -5.7409 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 15.4963 -4.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8323 13.9319 -1.4001 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2571 15.2910 -1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7767 13.7993 0.1241 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0805 14.0592 0.6445 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7745 10.7932 -2.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8786 9.3901 -2.0416 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1931 8.9512 -2.7104 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2632 9.6218 -2.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5484 7.4735 -2.7772 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8951 6.5520 -1.7492 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6693 5.3346 -1.8130 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2022 4.3361 -0.9118 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1479 3.1387 -0.9313 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5685 2.0142 -0.0771 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3835 0.8515 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9512 -0.2283 0.6560 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9890 -1.3432 0.4453 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5772 -2.8129 0.5156 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6176 -3.2887 1.6319 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1244 -2.7827 2.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7165 -4.7295 1.5620 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7324 -5.5655 2.2115 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0466 -5.6922 3.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9507 -6.9552 1.5421 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9815 -8.0959 1.8915 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6966 -8.1637 1.0203 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5799 -9.5773 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4185 -7.8056 1.8302 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2512 -8.2946 1.1386 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9354 -8.1427 1.9312 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1634 -8.7881 1.2543 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3556 -8.2392 -0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4479 -8.5245 2.0930 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3639 -9.3304 3.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5872 -8.9679 1.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8528 -8.6359 1.9060 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9878 -9.0738 0.9801 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3193 -8.6285 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3587 -9.4780 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1183 -2.4536 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4287 -3.0242 4.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6944 -2.1766 4.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9350 -0.3678 2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9097 -1.2605 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2949 -0.6750 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9459 -2.1589 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5570 -3.4456 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2240 -3.4779 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5466 -4.5153 2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8610 -5.5150 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9242 -7.2416 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3802 -6.3706 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2154 -7.1782 2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9733 -6.5765 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9070 -5.5267 3.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8820 -7.0069 4.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5725 -6.4810 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3585 -6.1101 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1079 -6.4539 3.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1659 -4.9651 3.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0911 -5.7727 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0833 -5.2678 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 -3.2519 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2363 -3.2990 3.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9542 -3.1050 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3885 -1.1218 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5645 0.3322 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4341 1.0056 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1398 1.3169 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7290 5.4029 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3036 6.0011 -3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5108 7.9272 -4.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2423 7.8735 -4.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3311 9.2128 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1935 11.0073 -3.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5494 11.0068 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8186 11.3709 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8512 13.2711 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2134 15.6853 -3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8313 13.8390 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9716 15.4713 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 12.8112 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1033 14.5550 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0159 13.9993 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0128 9.3295 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2368 9.3510 -3.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0569 10.5753 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6400 7.3639 -2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3052 7.0925 -3.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0026 6.9837 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1939 4.7426 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3154 2.7948 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1422 3.4263 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5726 2.3506 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0423 0.1177 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7999 -1.1757 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4778 -1.2001 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1516 -3.0992 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5032 -3.4042 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7635 -8.6733 2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -9.8611 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1814 -8.6473 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2539 -9.2166 4.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 -10.4014 3.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5142 -9.0394 4.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9745 -9.1967 2.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8369 -8.6538 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9460 -10.1624 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3139 -9.1672 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2884 -10.5033 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0042768 (gambieroxide)
RDKit 3D
173185 0 0 0 0 0 0 0 0999 V2000
5.7996 -2.5390 3.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0531 -2.0700 3.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6509 -1.3834 2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8489 -2.1260 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0932 -1.6230 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5867 -3.4386 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7982 -4.6622 1.6127 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9699 -5.4219 1.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7081 -6.0826 1.0556 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4532 -6.3146 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4048 -7.1987 2.0528 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2343 -6.8654 2.8323 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0015 -7.1293 2.1699 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8389 -6.6145 3.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5381 -6.9922 2.3187 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3947 -6.5014 3.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2159 -6.6584 2.2198 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0107 -6.0404 2.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2483 -6.2865 2.0796 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3598 -5.7391 2.7813 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2976 -5.0740 1.9299 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1537 -3.5708 2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1830 -2.8358 1.2829 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9719 -1.4403 1.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4836 -0.6226 0.3975 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5745 0.6134 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1387 1.6979 -0.5310 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3041 2.8597 -0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7956 3.8942 -1.3254 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8714 5.0981 -1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4086 6.2790 -2.0832 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5265 7.3504 -1.7746 O 0 0 0 0 0 0 0 0 0 0 0 0
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37124 1 0
76165 1 0
M END
3D SDF for NP0042768 (gambieroxide)
Mrv1652306212102203D
173185 0 0 0 0 999 V2000
5.7996 -2.5390 3.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0531 -2.0700 3.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6509 -1.3834 2.0280 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8489 -2.1260 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0932 -1.6230 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5867 -3.4386 0.7710 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7982 -4.6622 1.6127 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9699 -5.4219 1.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7081 -6.0826 1.0556 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4532 -6.3146 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4048 -7.1987 2.0528 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2343 -6.8654 2.8323 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0015 -7.1293 2.1699 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8389 -6.6145 3.0181 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5381 -6.9922 2.3187 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3947 -6.5014 3.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2159 -6.6584 2.2198 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0107 -6.0404 2.9185 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2483 -6.2865 2.0796 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3598 -5.7391 2.7813 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2976 -5.0740 1.9299 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.1830 -2.8358 1.2829 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9719 -1.4403 1.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4836 -0.6226 0.3975 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5745 0.6134 0.3715 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1387 1.6979 -0.5310 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3041 2.8597 -0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7956 3.8942 -1.3254 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8714 5.0981 -1.2572 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.8323 13.9319 -1.4001 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2571 15.2910 -1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7767 13.7993 0.1241 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.1244 -2.7827 2.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7324 -5.5655 2.2115 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0466 -5.6922 3.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9507 -6.9552 1.5421 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9815 -8.0959 1.8915 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6966 -8.1637 1.0203 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5799 -9.5773 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4185 -7.8056 1.8302 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2512 -8.2946 1.1386 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9354 -8.1427 1.9312 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1634 -8.7881 1.2543 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3556 -8.2392 -0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4479 -8.5245 2.0930 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3639 -9.3304 3.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5872 -8.9679 1.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8528 -8.6359 1.9060 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9878 -9.0738 0.9801 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3193 -8.6285 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3587 -9.4780 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1183 -2.4536 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4287 -3.0242 4.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6944 -2.1766 4.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9350 -0.3678 2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9097 -1.2605 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2949 -0.6750 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9459 -2.1589 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5570 -3.4456 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2240 -3.4779 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5466 -4.5153 2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8610 -5.5150 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9242 -7.2416 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3802 -6.3706 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2154 -7.1782 2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9733 -6.5765 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9070 -5.5267 3.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8820 -7.0069 4.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5725 -6.4810 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3585 -6.1101 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1079 -6.4539 3.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1659 -4.9651 3.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0911 -5.7727 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0833 -5.2678 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 -3.2519 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2363 -3.2990 3.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9542 -3.1050 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3885 -1.1218 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5645 0.3322 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4341 1.0056 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1398 1.3169 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7984 3.5267 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8648 4.8244 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7290 5.4029 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3036 6.0011 -3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5108 7.9272 -4.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4182 9.4300 -4.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2423 7.8735 -4.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4479 8.8904 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3311 9.2128 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1935 11.0073 -3.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5494 11.0068 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8186 11.3709 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8512 13.2711 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2134 15.6853 -3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8313 13.8390 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9716 15.4713 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 12.8112 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1033 14.5550 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0159 13.9993 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0128 9.3295 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2368 9.3510 -3.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0569 10.5753 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6400 7.3639 -2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3052 7.0925 -3.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0026 6.9837 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1939 4.7426 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3154 2.7948 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1422 3.4263 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5726 2.3506 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0423 0.1177 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7999 -1.1757 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4778 -1.2001 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1516 -3.0992 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5032 -3.4042 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4150 -2.9721 3.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0601 -3.2831 3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2987 -1.7050 3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1250 -5.7937 3.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7147 -4.8200 4.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5505 -6.5487 4.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9861 -6.8328 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9662 -7.2875 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7331 -8.0945 2.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5521 -9.0233 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7762 -7.4811 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4238 -10.3272 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4895 -9.8414 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7492 -9.6436 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4837 -8.3318 2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7635 -8.6733 2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -9.8611 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1814 -8.6473 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2539 -9.2166 4.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 -10.4014 3.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5142 -9.0394 4.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9745 -9.1967 2.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8369 -8.6538 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9460 -10.1624 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3139 -9.1672 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2884 -10.5033 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
32 33 1 0 0 0 0
51 50 1 0 0 0 0
50 33 1 0 0 0 0
15 16 1 0 0 0 0
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72 70 1 0 0 0 0
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70 69 1 0 0 0 0
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13 12 1 0 0 0 0
50133 1 1 0 0 0
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54138 1 1 0 0 0
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56139 1 1 0 0 0
11 12 1 0 0 0 0
58142 1 1 0 0 0
60 25 1 0 0 0 0
60143 1 1 0 0 0
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63 64 1 1 0 0 0
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70 71 1 0 0 0 0
62 61 1 0 0 0 0
72162 1 1 0 0 0
60 59 1 0 0 0 0
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25 26 1 0 0 0 0
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26 27 1 0 0 0 0
80169 1 1 0 0 0
58 59 1 0 0 0 0
11 97 1 1 0 0 0
58 27 1 0 0 0 0
11 9 1 0 0 0 0
24 25 1 0 0 0 0
9 7 1 0 0 0 0
19 18 1 0 0 0 0
7 6 1 0 0 0 0
72 73 1 0 0 0 0
6 4 1 0 0 0 0
73 74 1 0 0 0 0
4 3 1 0 0 0 0
58 57 1 0 0 0 0
3 2 1 0 0 0 0
27 28 1 0 0 0 0
2 1 2 3 0 0 0
28 29 1 0 0 0 0
4 5 2 3 0 0 0
56 57 1 0 0 0 0
9 10 1 6 0 0 0
56 29 1 0 0 0 0
9 8 1 0 0 0 0
7 8 1 0 0 0 0
17 18 1 0 0 0 0
13 98 1 6 0 0 0
17 74 1 0 0 0 0
15101 1 6 0 0 0
61 60 1 0 0 0 0
17102 1 6 0 0 0
19105 1 6 0 0 0
56 55 1 0 0 0 0
21106 1 6 0 0 0
29 30 1 0 0 0 0
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30 31 1 0 0 0 0
25110 1 6 0 0 0
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27113 1 6 0 0 0
23 22 1 0 0 0 0
29114 1 6 0 0 0
23 63 1 0 0 0 0
31117 1 6 0 0 0
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33 34 1 6 0 0 0
17 16 1 0 0 0 0
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36 37 1 0 0 0 0
74 75 1 0 0 0 0
38125 1 1 0 0 0
31 32 1 0 0 0 0
7 93 1 1 0 0 0
75 77 1 0 0 0 0
75 76 1 0 0 0 0
53 51 1 0 0 0 0
51134 1 6 0 0 0
22107 1 0 0 0 0
22108 1 0 0 0 0
62146 1 0 0 0 0
62147 1 0 0 0 0
61144 1 0 0 0 0
61145 1 0 0 0 0
69156 1 0 0 0 0
69157 1 0 0 0 0
68154 1 0 0 0 0
68155 1 0 0 0 0
70158 1 6 0 0 0
18103 1 0 0 0 0
18104 1 0 0 0 0
75164 1 6 0 0 0
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14100 1 0 0 0 0
81170 1 0 0 0 0
81171 1 0 0 0 0
26111 1 0 0 0 0
26112 1 0 0 0 0
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30115 1 0 0 0 0
30116 1 0 0 0 0
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35121 1 0 0 0 0
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44127 1 0 0 0 0
52135 1 0 0 0 0
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67151 1 0 0 0 0
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67153 1 0 0 0 0
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10 94 1 0 0 0 0
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10 96 1 0 0 0 0
34118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
37124 1 0 0 0 0
76165 1 0 0 0 0
M END
> <DATABASE_ID>
NP0042768
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[S](=O)(=O)O[H])[C@@]1([H])O[C@@]2([H])[C@]([H])(O[H])C([H])([H])[C@@]3([H])O[C@@]4([H])C([H])([H])[C@@]5([H])O[C@@]6([H])C([H])([H])C([H])([H])[C@]7(O[C@@]8(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]9([H])O[C@]%10([H])[C@]([H])(O[C@@]%11([H])C([H])([H])[C@@]%12([H])O[C@@]([H])(C(=C([H])[H])C([H])([H])[C@]%12([H])O[C@]%11(C([H])([H])[H])[C@]%10([H])O[H])[C@@]%10(O[C@@]%10([H])C([H])([H])C(=C([H])[H])C([H])([H])C([H])=C([H])[H])C([H])([H])[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@]5([H])O[C@]4([H])C([H])([H])[C@]3([H])O[C@]2(C([H])([H])[H])C([H])([H])[C@]1([H])O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H90O22S/c1-10-11-27(2)16-48-60(9,80-48)54-29(4)17-41-40(75-54)23-47-59(8,79-41)53(65)52-44(74-47)22-43-49(76-52)28(3)12-14-56(5)46(73-43)24-45-57(6,82-56)15-13-33-35(72-45)19-37-36(69-33)20-38-39(71-37)21-42-34(70-38)18-30(62)55-58(7,78-42)25-31(63)50(77-55)51(32(64)26-61)81-83(66,67)68/h10,28,30-55,61-65H,1-2,4,11-26H2,3,5-9H3,(H,66,67,68)/t28-,30+,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-,56-,57+,58+,59-,60+/m0/s1
> <INCHI_KEY>
BICJKLANYHNSGD-MYZMBQTRSA-N
> <FORMULA>
C60H90O22S
> <MOLECULAR_WEIGHT>
1195.42
> <EXACT_MASS>
1194.564445712
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
173
> <JCHEM_AVERAGE_POLARIZABILITY>
131.4614420565275
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1R,2S)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-13-[(2R,3S)-2-methyl-3-(2-methylidenepent-4-en-1-yl)oxiran-2-yl]-14-methylidene-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.0^{3,26}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,53}.0^{33,51}.0^{35,49}.0^{37,47}.0^{40,45}]tetrapentacontan-42-yl]propoxy]sulfonic acid
> <ALOGPS_LOGP>
1.57
> <JCHEM_LOGP>
-0.1979810266968454
> <ALOGPS_LOGS>
-3.94
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.70776912645514
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7449049772461356
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9759670198585546
> <JCHEM_POLAR_SURFACE_AREA>
288.03999999999996
> <JCHEM_REFRACTIVITY>
288.794
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.37e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-13-[(2R,3S)-2-methyl-3-(2-methylidenepent-4-en-1-yl)oxiran-2-yl]-14-methylidene-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.0^{3,26}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,53}.0^{33,51}.0^{35,49}.0^{37,47}.0^{40,45}]tetrapentacontan-42-yl]propoxysulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0042768 (gambieroxide)
RDKit 3D
173185 0 0 0 0 0 0 0 0999 V2000
5.7996 -2.5390 3.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0531 -2.0700 3.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6509 -1.3834 2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8489 -2.1260 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0932 -1.6230 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5867 -3.4386 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7982 -4.6622 1.6127 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9699 -5.4219 1.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7081 -6.0826 1.0556 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4532 -6.3146 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4048 -7.1987 2.0528 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2343 -6.8654 2.8323 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0015 -7.1293 2.1699 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8389 -6.6145 3.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5381 -6.9922 2.3187 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3947 -6.5014 3.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2159 -6.6584 2.2198 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0107 -6.0404 2.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2483 -6.2865 2.0796 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3598 -5.7391 2.7813 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2976 -5.0740 1.9299 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1537 -3.5708 2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1830 -2.8358 1.2829 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9719 -1.4403 1.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4836 -0.6226 0.3975 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5745 0.6134 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1387 1.6979 -0.5310 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3041 2.8597 -0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7956 3.8942 -1.3254 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8714 5.0981 -1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4086 6.2790 -2.0832 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5265 7.3504 -1.7746 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6106 8.6087 -2.4503 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4398 8.4601 -3.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3766 9.3557 -1.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 10.8505 -2.1805 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2656 11.4399 -1.4757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6871 11.4789 -1.7372 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8223 12.9760 -2.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6372 13.0948 -3.5217 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 14.2792 -4.3527 S 0 0 2 0 0 6 0 0 0 0 0 0
-4.5742 14.6826 -3.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4151 13.8779 -5.7409 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 15.4963 -4.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8323 13.9319 -1.4001 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2571 15.2910 -1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7767 13.7993 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0805 14.0592 0.6445 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7745 10.7932 -2.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8786 9.3901 -2.0416 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1931 8.9512 -2.7104 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2632 9.6218 -2.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5484 7.4735 -2.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8951 6.5520 -1.7492 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6693 5.3346 -1.8130 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2022 4.3361 -0.9118 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1479 3.1387 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5685 2.0142 -0.0771 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3835 0.8515 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9512 -0.2283 0.6560 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9890 -1.3432 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5772 -2.8129 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6176 -3.2887 1.6319 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1244 -2.7827 2.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7165 -4.7295 1.5620 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7324 -5.5655 2.2115 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0466 -5.6922 3.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9507 -6.9552 1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9815 -8.0959 1.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 -8.1637 1.0203 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5799 -9.5773 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4185 -7.8056 1.8302 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2512 -8.2946 1.1386 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9354 -8.1427 1.9312 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1634 -8.7881 1.2543 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3556 -8.2392 -0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4479 -8.5245 2.0930 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3639 -9.3304 3.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5872 -8.9679 1.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8528 -8.6359 1.9060 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9878 -9.0738 0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3193 -8.6285 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3587 -9.4780 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1183 -2.4536 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4287 -3.0242 4.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0042768 (gambieroxide)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 5.800 -2.539 3.276 0.00 0.00 C+0 HETATM 2 C UNK 0 7.053 -2.070 3.222 0.00 0.00 C+0 HETATM 3 C UNK 0 7.651 -1.383 2.028 0.00 0.00 C+0 HETATM 4 C UNK 0 8.849 -2.126 1.482 0.00 0.00 C+0 HETATM 5 C UNK 0 10.093 -1.623 1.567 0.00 0.00 C+0 HETATM 6 C UNK 0 8.587 -3.439 0.771 0.00 0.00 C+0 HETATM 7 C UNK 0 8.798 -4.662 1.613 0.00 0.00 C+0 HETATM 8 O UNK 0 9.970 -5.422 1.296 0.00 0.00 O+0 HETATM 9 C UNK 0 8.708 -6.083 1.056 0.00 0.00 C+0 HETATM 10 C UNK 0 8.453 -6.315 -0.405 0.00 0.00 C+0 HETATM 11 C UNK 0 8.405 -7.199 2.053 0.00 0.00 C+0 HETATM 12 O UNK 0 7.234 -6.865 2.832 0.00 0.00 O+0 HETATM 13 C UNK 0 6.002 -7.129 2.170 0.00 0.00 C+0 HETATM 14 C UNK 0 4.839 -6.614 3.018 0.00 0.00 C+0 HETATM 15 C UNK 0 3.538 -6.992 2.319 0.00 0.00 C+0 HETATM 16 O UNK 0 2.395 -6.501 3.029 0.00 0.00 O+0 HETATM 17 C UNK 0 1.216 -6.658 2.220 0.00 0.00 C+0 HETATM 18 C UNK 0 0.011 -6.040 2.918 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.248 -6.287 2.080 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.360 -5.739 2.781 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.298 -5.074 1.930 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.154 -3.571 2.136 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.183 -2.836 1.283 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.972 -1.440 1.455 0.00 0.00 O+0 HETATM 25 C UNK 0 -4.484 -0.623 0.398 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.575 0.613 0.372 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.139 1.698 -0.531 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.304 2.860 -0.467 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.796 3.894 -1.325 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.871 5.098 -1.257 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.409 6.279 -2.083 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.527 7.350 -1.775 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.611 8.609 -2.450 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.440 8.460 -3.969 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.377 9.356 -1.885 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.358 10.851 -2.180 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.266 11.440 -1.476 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.687 11.479 -1.737 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.822 12.976 -2.101 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.637 13.095 -3.522 0.00 0.00 O+0 HETATM 41 S UNK 0 -3.376 14.279 -4.353 0.00 0.00 S+0 HETATM 42 O UNK 0 -4.574 14.683 -3.651 0.00 0.00 O+0 HETATM 43 O UNK 0 -3.415 13.878 -5.741 0.00 0.00 O+0 HETATM 44 O UNK 0 -2.327 15.496 -4.228 0.00 0.00 O+0 HETATM 45 C UNK 0 -1.832 13.932 -1.400 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.257 15.291 -1.698 0.00 0.00 O+0 HETATM 47 C UNK 0 -1.777 13.799 0.124 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.080 14.059 0.645 0.00 0.00 O+0 HETATM 49 O UNK 0 -3.775 10.793 -2.382 0.00 0.00 O+0 HETATM 50 C UNK 0 -3.879 9.390 -2.042 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.193 8.951 -2.710 0.00 0.00 C+0 HETATM 52 O UNK 0 -6.263 9.622 -2.014 0.00 0.00 O+0 HETATM 53 C UNK 0 -5.548 7.473 -2.777 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.895 6.552 -1.749 0.00 0.00 C+0 HETATM 55 O UNK 0 -5.669 5.335 -1.813 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.202 4.336 -0.912 0.00 0.00 C+0 HETATM 57 C UNK 0 -6.148 3.139 -0.931 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.569 2.014 -0.077 0.00 0.00 C+0 HETATM 59 O UNK 0 -6.383 0.852 -0.198 0.00 0.00 O+0 HETATM 60 C UNK 0 -5.951 -0.228 0.656 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.989 -1.343 0.445 0.00 0.00 C+0 HETATM 62 C UNK 0 -6.577 -2.813 0.516 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.618 -3.289 1.632 0.00 0.00 C+0 HETATM 64 C UNK 0 -6.124 -2.783 2.990 0.00 0.00 C+0 HETATM 65 O UNK 0 -5.716 -4.729 1.562 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.732 -5.566 2.212 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.047 -5.692 3.713 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.951 -6.955 1.542 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.982 -8.096 1.892 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.697 -8.164 1.020 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.580 -9.577 0.421 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.419 -7.806 1.830 0.00 0.00 C+0 HETATM 73 O UNK 0 -0.251 -8.295 1.139 0.00 0.00 O+0 HETATM 74 C UNK 0 0.935 -8.143 1.931 0.00 0.00 C+0 HETATM 75 C UNK 0 2.163 -8.788 1.254 0.00 0.00 C+0 HETATM 76 O UNK 0 2.356 -8.239 -0.065 0.00 0.00 O+0 HETATM 77 C UNK 0 3.448 -8.524 2.093 0.00 0.00 C+0 HETATM 78 C UNK 0 3.364 -9.330 3.408 0.00 0.00 C+0 HETATM 79 O UNK 0 4.587 -8.968 1.312 0.00 0.00 O+0 HETATM 80 C UNK 0 5.853 -8.636 1.906 0.00 0.00 C+0 HETATM 81 C UNK 0 6.988 -9.074 0.980 0.00 0.00 C+0 HETATM 82 C UNK 0 8.319 -8.629 1.535 0.00 0.00 C+0 HETATM 83 C UNK 0 9.359 -9.478 1.615 0.00 0.00 C+0 HETATM 84 H UNK 0 5.118 -2.454 2.436 0.00 0.00 H+0 HETATM 85 H UNK 0 5.429 -3.024 4.175 0.00 0.00 H+0 HETATM 86 H UNK 0 7.694 -2.177 4.095 0.00 0.00 H+0 HETATM 87 H UNK 0 7.935 -0.368 2.332 0.00 0.00 H+0 HETATM 88 H UNK 0 6.910 -1.260 1.228 0.00 0.00 H+0 HETATM 89 H UNK 0 10.295 -0.675 2.057 0.00 0.00 H+0 HETATM 90 H UNK 0 10.946 -2.159 1.159 0.00 0.00 H+0 HETATM 91 H UNK 0 7.557 -3.446 0.392 0.00 0.00 H+0 HETATM 92 H UNK 0 9.224 -3.478 -0.122 0.00 0.00 H+0 HETATM 93 H UNK 0 8.547 -4.515 2.656 0.00 0.00 H+0 HETATM 94 H UNK 0 8.861 -5.515 -1.031 0.00 0.00 H+0 HETATM 95 H UNK 0 8.924 -7.242 -0.746 0.00 0.00 H+0 HETATM 96 H UNK 0 7.380 -6.371 -0.607 0.00 0.00 H+0 HETATM 97 H UNK 0 9.215 -7.178 2.795 0.00 0.00 H+0 HETATM 98 H UNK 0 5.973 -6.577 1.222 0.00 0.00 H+0 HETATM 99 H UNK 0 4.907 -5.527 3.137 0.00 0.00 H+0 HETATM 100 H UNK 0 4.882 -7.007 4.041 0.00 0.00 H+0 HETATM 101 H UNK 0 3.572 -6.481 1.345 0.00 0.00 H+0 HETATM 102 H UNK 0 1.359 -6.110 1.278 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.108 -6.454 3.929 0.00 0.00 H+0 HETATM 104 H UNK 0 0.166 -4.965 3.072 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.091 -5.773 1.121 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.083 -5.268 0.870 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.140 -3.252 1.858 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.236 -3.299 3.195 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.954 -3.105 0.242 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.388 -1.122 -0.576 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.564 0.332 0.047 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.434 1.006 1.389 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.140 1.317 -1.562 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.798 3.527 -2.361 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.865 4.824 -1.599 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.729 5.403 -0.211 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.304 6.001 -3.139 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.511 7.927 -4.202 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.418 9.430 -4.476 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.242 7.874 -4.423 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.448 8.890 -2.244 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.331 9.213 -0.794 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.194 11.007 -3.252 0.00 0.00 H+0 HETATM 124 H UNK 0 0.549 11.007 -1.792 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.819 11.371 -0.654 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.851 13.271 -1.861 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.213 15.685 -3.263 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.831 13.839 -1.832 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.972 15.471 -1.043 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.448 12.811 0.454 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.103 14.555 0.542 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.016 13.999 1.616 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.013 9.329 -0.952 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.237 9.351 -3.732 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.057 10.575 -2.074 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.640 7.364 -2.706 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.305 7.093 -3.778 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.003 6.984 -0.746 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.194 4.743 0.109 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.315 2.795 -1.961 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.142 3.426 -0.568 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.573 2.351 0.969 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.042 0.118 1.694 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.800 -1.176 1.168 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.478 -1.200 -0.529 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.152 -3.099 -0.457 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.503 -3.404 0.576 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.415 -2.972 3.796 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.060 -3.283 3.264 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.299 -1.705 3.006 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.125 -5.794 3.877 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.715 -4.820 4.278 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.551 -6.549 4.177 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.986 -6.833 0.450 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.966 -7.287 1.804 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.733 -8.095 2.957 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.552 -9.023 1.744 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.776 -7.481 0.165 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.424 -10.327 1.204 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.490 -9.841 -0.130 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.749 -9.644 -0.289 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.484 -8.332 2.793 0.00 0.00 H+0 HETATM 163 H UNK 0 0.764 -8.673 2.876 0.00 0.00 H+0 HETATM 164 H UNK 0 1.995 -9.861 1.106 0.00 0.00 H+0 HETATM 165 H UNK 0 3.181 -8.647 -0.391 0.00 0.00 H+0 HETATM 166 H UNK 0 4.254 -9.217 4.032 0.00 0.00 H+0 HETATM 167 H UNK 0 3.282 -10.401 3.189 0.00 0.00 H+0 HETATM 168 H UNK 0 2.514 -9.039 4.031 0.00 0.00 H+0 HETATM 169 H UNK 0 5.974 -9.197 2.841 0.00 0.00 H+0 HETATM 170 H UNK 0 6.837 -8.654 -0.021 0.00 0.00 H+0 HETATM 171 H UNK 0 6.946 -10.162 0.848 0.00 0.00 H+0 HETATM 172 H UNK 0 10.314 -9.167 2.030 0.00 0.00 H+0 HETATM 173 H UNK 0 9.288 -10.503 1.264 0.00 0.00 H+0 CONECT 1 2 84 85 CONECT 2 3 1 86 CONECT 3 4 2 87 88 CONECT 4 6 3 5 CONECT 5 4 89 90 CONECT 6 7 4 91 92 CONECT 7 9 6 8 93 CONECT 8 9 7 CONECT 9 11 7 10 8 CONECT 10 9 94 95 96 CONECT 11 82 12 97 9 CONECT 12 13 11 CONECT 13 14 80 12 98 CONECT 14 15 13 99 100 CONECT 15 16 77 14 101 CONECT 16 15 17 CONECT 17 18 74 102 16 CONECT 18 19 17 103 104 CONECT 19 20 72 18 105 CONECT 20 21 19 CONECT 21 66 20 22 106 CONECT 22 21 23 107 108 CONECT 23 24 109 22 63 CONECT 24 23 25 CONECT 25 60 26 24 110 CONECT 26 25 27 111 112 CONECT 27 26 58 28 113 CONECT 28 27 29 CONECT 29 28 56 30 114 CONECT 30 29 31 115 116 CONECT 31 30 117 54 32 CONECT 32 33 31 CONECT 33 32 50 35 34 CONECT 34 33 118 119 120 CONECT 35 33 36 121 122 CONECT 36 35 38 123 37 CONECT 37 36 124 CONECT 38 36 49 39 125 CONECT 39 38 45 40 126 CONECT 40 39 41 CONECT 41 40 42 43 44 CONECT 42 41 CONECT 43 41 CONECT 44 41 127 CONECT 45 39 47 46 128 CONECT 46 45 129 CONECT 47 45 48 130 131 CONECT 48 47 132 CONECT 49 50 38 CONECT 50 51 33 49 133 CONECT 51 50 52 53 134 CONECT 52 51 135 CONECT 53 54 51 136 137 CONECT 54 138 55 31 53 CONECT 55 56 54 CONECT 56 139 57 29 55 CONECT 57 58 56 140 141 CONECT 58 142 59 27 57 CONECT 59 60 58 CONECT 60 25 143 59 61 CONECT 61 62 60 144 145 CONECT 62 63 61 146 147 CONECT 63 65 62 64 23 CONECT 64 63 148 149 150 CONECT 65 63 66 CONECT 66 65 68 21 67 CONECT 67 66 151 152 153 CONECT 68 69 66 154 155 CONECT 69 68 70 156 157 CONECT 70 72 69 71 158 CONECT 71 70 159 160 161 CONECT 72 70 19 162 73 CONECT 73 72 74 CONECT 74 163 73 17 75 CONECT 75 74 77 76 164 CONECT 76 75 165 CONECT 77 15 79 78 75 CONECT 78 77 166 167 168 CONECT 79 77 80 CONECT 80 79 13 81 169 CONECT 81 80 82 170 171 CONECT 82 83 81 11 CONECT 83 82 172 173 CONECT 84 1 CONECT 85 1 CONECT 86 2 CONECT 87 3 CONECT 88 3 CONECT 89 5 CONECT 90 5 CONECT 91 6 CONECT 92 6 CONECT 93 7 CONECT 94 10 CONECT 95 10 CONECT 96 10 CONECT 97 11 CONECT 98 13 CONECT 99 14 CONECT 100 14 CONECT 101 15 CONECT 102 17 CONECT 103 18 CONECT 104 18 CONECT 105 19 CONECT 106 21 CONECT 107 22 CONECT 108 22 CONECT 109 23 CONECT 110 25 CONECT 111 26 CONECT 112 26 CONECT 113 27 CONECT 114 29 CONECT 115 30 CONECT 116 30 CONECT 117 31 CONECT 118 34 CONECT 119 34 CONECT 120 34 CONECT 121 35 CONECT 122 35 CONECT 123 36 CONECT 124 37 CONECT 125 38 CONECT 126 39 CONECT 127 44 CONECT 128 45 CONECT 129 46 CONECT 130 47 CONECT 131 47 CONECT 132 48 CONECT 133 50 CONECT 134 51 CONECT 135 52 CONECT 136 53 CONECT 137 53 CONECT 138 54 CONECT 139 56 CONECT 140 57 CONECT 141 57 CONECT 142 58 CONECT 143 60 CONECT 144 61 CONECT 145 61 CONECT 146 62 CONECT 147 62 CONECT 148 64 CONECT 149 64 CONECT 150 64 CONECT 151 67 CONECT 152 67 CONECT 153 67 CONECT 154 68 CONECT 155 68 CONECT 156 69 CONECT 157 69 CONECT 158 70 CONECT 159 71 CONECT 160 71 CONECT 161 71 CONECT 162 72 CONECT 163 74 CONECT 164 75 CONECT 165 76 CONECT 166 78 CONECT 167 78 CONECT 168 78 CONECT 169 80 CONECT 170 81 CONECT 171 81 CONECT 172 83 CONECT 173 83 MASTER 0 0 0 0 0 0 0 0 173 0 370 0 END SMILES for NP0042768 (gambieroxide)[H]OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[S](=O)(=O)O[H])[C@@]1([H])O[C@@]2([H])[C@]([H])(O[H])C([H])([H])[C@@]3([H])O[C@@]4([H])C([H])([H])[C@@]5([H])O[C@@]6([H])C([H])([H])C([H])([H])[C@]7(O[C@@]8(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]9([H])O[C@]%10([H])[C@]([H])(O[C@@]%11([H])C([H])([H])[C@@]%12([H])O[C@@]([H])(C(=C([H])[H])C([H])([H])[C@]%12([H])O[C@]%11(C([H])([H])[H])[C@]%10([H])O[H])[C@@]%10(O[C@@]%10([H])C([H])([H])C(=C([H])[H])C([H])([H])C([H])=C([H])[H])C([H])([H])[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@]5([H])O[C@]4([H])C([H])([H])[C@]3([H])O[C@]2(C([H])([H])[H])C([H])([H])[C@]1([H])O[H])C([H])([H])[H] INCHI for NP0042768 (gambieroxide)InChI=1S/C60H90O22S/c1-10-11-27(2)16-48-60(9,80-48)54-29(4)17-41-40(75-54)23-47-59(8,79-41)53(65)52-44(74-47)22-43-49(76-52)28(3)12-14-56(5)46(73-43)24-45-57(6,82-56)15-13-33-35(72-45)19-37-36(69-33)20-38-39(71-37)21-42-34(70-38)18-30(62)55-58(7,78-42)25-31(63)50(77-55)51(32(64)26-61)81-83(66,67)68/h10,28,30-55,61-65H,1-2,4,11-26H2,3,5-9H3,(H,66,67,68)/t28-,30+,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-,56-,57+,58+,59-,60+/m0/s1 3D Structure for NP0042768 (gambieroxide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H90O22S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1195.4200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1194.56445 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(1R,2S)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-13-[(2R,3S)-2-methyl-3-(2-methylidenepent-4-en-1-yl)oxiran-2-yl]-14-methylidene-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.0^{3,26}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,53}.0^{33,51}.0^{35,49}.0^{37,47}.0^{40,45}]tetrapentacontan-42-yl]propoxy]sulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-13-[(2R,3S)-2-methyl-3-(2-methylidenepent-4-en-1-yl)oxiran-2-yl]-14-methylidene-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.0^{3,26}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,53}.0^{33,51}.0^{35,49}.0^{37,47}.0^{40,45}]tetrapentacontan-42-yl]propoxysulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[S](=O)(=O)O[H])[C@@]1([H])O[C@@]2([H])[C@]([H])(O[H])C([H])([H])[C@@]3([H])O[C@@]4([H])C([H])([H])[C@@]5([H])O[C@@]6([H])C([H])([H])C([H])([H])[C@]7(O[C@@]8(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]9([H])O[C@]%10([H])[C@]([H])(O[C@@]%11([H])C([H])([H])[C@@]%12([H])O[C@@]([H])(C(=C([H])[H])C([H])([H])[C@]%12([H])O[C@]%11(C([H])([H])[H])[C@]%10([H])O[H])[C@@]%10(O[C@@]%10([H])C([H])([H])C(=C([H])[H])C([H])([H])C([H])=C([H])[H])C([H])([H])[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@]5([H])O[C@]4([H])C([H])([H])[C@]3([H])O[C@]2(C([H])([H])[H])C([H])([H])[C@]1([H])O[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H90O22S/c1-10-11-27(2)16-48-60(9,80-48)54-29(4)17-41-40(75-54)23-47-59(8,79-41)53(65)52-44(74-47)22-43-49(76-52)28(3)12-14-56(5)46(73-43)24-45-57(6,82-56)15-13-33-35(72-45)19-37-36(69-33)20-38-39(71-37)21-42-34(70-38)18-30(62)55-58(7,78-42)25-31(63)50(77-55)51(32(64)26-61)81-83(66,67)68/h10,28,30-55,61-65H,1-2,4,11-26H2,3,5-9H3,(H,66,67,68)/t28-,30+,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-,56-,57+,58+,59-,60+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BICJKLANYHNSGD-MYZMBQTRSA-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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