Showing NP-Card for Isoxuxuarine E-beta (NP0026863)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 18:38:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:52:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0026863 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Isoxuxuarine E-beta | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Isoxuxuarine E-beta is found in Maytenus chuchuhuasca. Isoxuxuarine E-beta was first documented in 2004 (PMID: 15187398). Based on a literature review very few articles have been published on Isoxuxuarine Ebeta. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0026863 (Isoxuxuarine E-beta)
Mrv1652306192120383D
147157 0 0 0 0 999 V2000
-7.4087 -7.5629 -2.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2437 -6.4061 -3.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0413 -5.6408 -4.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2019 -5.8881 -5.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0205 -4.4580 -4.1993 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4356 -5.0919 -4.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8588 -3.6844 -5.5186 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7032 -2.6911 -5.5117 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7601 -1.6700 -4.3502 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0433 -0.8050 -4.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5662 -0.6901 -4.5022 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3045 -1.0087 -3.7045 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5647 -1.3647 -2.2082 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2440 -0.1135 -1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2547 -1.6351 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0368 -1.3936 -1.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8123 -1.7192 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7615 -2.4499 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0065 -2.8457 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9727 -3.6667 1.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6960 -4.0901 2.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6724 -5.0750 2.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4622 -3.2236 1.9756 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7047 -3.9057 2.4473 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6706 -2.0419 2.7566 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0851 -0.9759 2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7155 -0.9502 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4959 0.1433 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6487 1.2597 1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 1.2478 2.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1893 0.1218 3.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5129 0.0814 4.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0508 2.4528 3.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 2.7284 4.5541 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2069 3.3420 3.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9272 3.3643 2.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1609 4.3239 2.1824 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5990 5.5753 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7111 4.8238 3.5623 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2026 5.1713 3.6670 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9649 5.5250 2.3700 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7868 7.0537 2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4790 5.2888 2.6347 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3643 5.6417 1.4378 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9330 4.9461 0.1282 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6262 5.9669 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0949 4.0711 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0399 2.8600 -0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2031 4.8296 -0.6282 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3245 4.0863 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7009 4.0385 0.3616 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4995 4.6912 1.1123 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3460 3.6304 1.4072 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9129 2.4113 2.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7917 3.0601 0.0712 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6824 2.0297 0.2788 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4713 2.4971 1.1286 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5021 3.3064 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6188 -1.9461 0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4104 -2.9261 0.4582 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0282 -4.1834 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3627 -2.2336 0.0399 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6945 -1.1093 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4651 -3.3275 0.0904 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7417 -3.0427 -0.7084 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4764 -2.6620 -2.1976 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7292 -3.8632 -2.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8515 -2.3760 -2.9490 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8966 -3.5398 -2.9554 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6071 -8.2332 -3.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6482 -8.0910 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3529 -7.2767 -2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2132 -4.3301 -4.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6508 -5.6218 -3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5376 -5.8153 -5.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7189 -4.3777 -6.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7845 -3.1450 -5.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7538 -3.2306 -5.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7245 -2.1561 -6.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9655 -1.3845 -4.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0500 -0.3319 -5.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0968 -0.0045 -3.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8796 0.3274 -4.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2856 -0.6000 -5.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7566 -1.8113 -4.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6632 -0.1196 -3.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6478 -0.2911 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5324 0.7179 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0959 0.2555 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8976 -0.9766 -2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8988 -1.4250 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8555 -4.0074 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3933 -4.4570 3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9605 0.1143 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 -0.9196 4.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1730 0.3654 5.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3815 0.7471 4.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3912 3.9997 4.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6684 5.9243 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3891 5.4040 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2797 6.4207 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1293 5.6929 3.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5523 4.0552 4.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3119 5.9854 4.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7015 4.3305 4.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0695 7.3672 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7637 7.3893 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4053 7.6262 2.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8093 5.8782 3.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6541 4.2403 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3777 6.7305 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3938 5.3752 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7332 6.5584 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4563 6.6682 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4633 5.4624 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6383 3.3450 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1498 4.7853 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0863 3.6060 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3663 3.6650 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0287 3.1522 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0711 5.4049 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1285 1.8552 2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6560 2.6880 2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4131 1.6987 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4417 3.8602 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5856 2.5529 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1271 1.1305 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3479 1.7191 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6932 3.7639 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0036 4.1011 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0277 2.6690 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0276 -4.5119 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6664 -5.0198 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 -3.9721 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4304 -1.3893 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 -0.1842 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7609 -0.8799 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0528 -4.2847 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7731 -3.5048 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3289 -2.2682 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3512 -3.9503 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6802 -3.8116 -3.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2046 -4.8051 -2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6917 -3.9478 -2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3267 -1.6340 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7983 -4.1517 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8739 -3.0499 -2.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
68 69 1 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
7 5 1 0 0 0 0
5 69 1 0 0 0 0
19 62 1 0 0 0 0
5 6 1 0 0 0 0
23 24 1 1 0 0 0
9 10 1 6 0 0 0
18 17 2 0 0 0 0
17 16 1 0 0 0 0
68145 1 1 0 0 0
21 22 2 0 0 0 0
60 59 1 0 0 0 0
23 25 1 0 0 0 0
33 35 1 0 0 0 0
33 30 1 0 0 0 0
35 36 2 0 0 0 0
57 29 1 0 0 0 0
30 29 1 0 0 0 0
57 36 1 0 0 0 0
30 31 2 0 0 0 0
29 28 2 0 0 0 0
28 27 1 0 0 0 0
57 56 1 0 0 0 0
36 37 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
53 37 1 0 0 0 0
27 26 2 0 0 0 0
26 31 1 0 0 0 0
26 25 1 0 0 0 0
27 59 1 0 0 0 0
53 52 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
52 41 1 0 0 0 0
16 15 2 0 0 0 0
13 14 1 1 0 0 0
62 15 1 0 0 0 0
60 18 1 0 0 0 0
19 20 2 0 0 0 0
19 18 1 0 0 0 0
52 51 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 51 1 0 0 0 0
62 63 1 1 0 0 0
53 54 1 1 0 0 0
66 13 1 0 0 0 0
45 46 1 0 0 0 0
62 64 1 0 0 0 0
41 42 1 6 0 0 0
15 13 1 0 0 0 0
37 38 1 6 0 0 0
66 65 1 0 0 0 0
52121 1 6 0 0 0
65 64 1 0 0 0 0
31 32 1 0 0 0 0
66 68 1 0 0 0 0
33 34 2 0 0 0 0
13 12 1 0 0 0 0
57 58 1 6 0 0 0
12 11 1 0 0 0 0
11 9 1 0 0 0 0
47 49 1 0 0 0 0
68 9 1 0 0 0 0
49 50 1 0 0 0 0
45 47 1 6 0 0 0
21 23 1 0 0 0 0
47 48 2 0 0 0 0
66 67 1 6 0 0 0
5 3 1 1 0 0 0
21 20 1 0 0 0 0
3 4 2 0 0 0 0
23 60 1 0 0 0 0
3 2 1 0 0 0 0
60 61 1 6 0 0 0
2 1 1 0 0 0 0
35 98 1 0 0 0 0
28 94 1 0 0 0 0
20 92 1 0 0 0 0
17 91 1 0 0 0 0
16 90 1 0 0 0 0
65140 1 0 0 0 0
65141 1 0 0 0 0
64138 1 0 0 0 0
64139 1 0 0 0 0
67142 1 0 0 0 0
67143 1 0 0 0 0
67144 1 0 0 0 0
61132 1 0 0 0 0
61133 1 0 0 0 0
61134 1 0 0 0 0
24 93 1 0 0 0 0
14 87 1 0 0 0 0
14 88 1 0 0 0 0
14 89 1 0 0 0 0
63135 1 0 0 0 0
63136 1 0 0 0 0
63137 1 0 0 0 0
12 85 1 0 0 0 0
12 86 1 0 0 0 0
11 83 1 0 0 0 0
11 84 1 0 0 0 0
8 78 1 0 0 0 0
8 79 1 0 0 0 0
7 76 1 0 0 0 0
7 77 1 0 0 0 0
69146 1 0 0 0 0
69147 1 0 0 0 0
6 73 1 0 0 0 0
6 74 1 0 0 0 0
6 75 1 0 0 0 0
10 80 1 0 0 0 0
10 81 1 0 0 0 0
10 82 1 0 0 0 0
55125 1 0 0 0 0
55126 1 0 0 0 0
56127 1 0 0 0 0
56128 1 0 0 0 0
39102 1 0 0 0 0
39103 1 0 0 0 0
40104 1 0 0 0 0
40105 1 0 0 0 0
43109 1 0 0 0 0
43110 1 0 0 0 0
44111 1 0 0 0 0
44112 1 0 0 0 0
51119 1 0 0 0 0
51120 1 0 0 0 0
54122 1 0 0 0 0
54123 1 0 0 0 0
54124 1 0 0 0 0
46113 1 0 0 0 0
46114 1 0 0 0 0
46115 1 0 0 0 0
42106 1 0 0 0 0
42107 1 0 0 0 0
42108 1 0 0 0 0
38 99 1 0 0 0 0
38100 1 0 0 0 0
38101 1 0 0 0 0
32 95 1 0 0 0 0
32 96 1 0 0 0 0
32 97 1 0 0 0 0
58129 1 0 0 0 0
58130 1 0 0 0 0
58131 1 0 0 0 0
50116 1 0 0 0 0
50117 1 0 0 0 0
50118 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
M END
3D MOL for NP0026863 (Isoxuxuarine E-beta)
RDKit 3D
147157 0 0 0 0 0 0 0 0999 V2000
-7.4087 -7.5629 -2.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2437 -6.4061 -3.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0413 -5.6408 -4.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2019 -5.8881 -5.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0205 -4.4580 -4.1993 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4356 -5.0919 -4.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8588 -3.6844 -5.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7032 -2.6911 -5.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7601 -1.6700 -4.3502 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0433 -0.8050 -4.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5662 -0.6901 -4.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3045 -1.0087 -3.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5647 -1.3647 -2.2082 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2440 -0.1135 -1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2547 -1.6351 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0368 -1.3936 -1.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8123 -1.7192 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7615 -2.4499 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0065 -2.8457 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9727 -3.6667 1.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6960 -4.0901 2.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6724 -5.0750 2.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4622 -3.2236 1.9756 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7047 -3.9057 2.4473 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6706 -2.0419 2.7566 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0851 -0.9759 2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7155 -0.9502 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4959 0.1433 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6487 1.2597 1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 1.2478 2.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1893 0.1218 3.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5129 0.0814 4.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0508 2.4528 3.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 2.7284 4.5541 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2069 3.3420 3.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9272 3.3643 2.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1609 4.3239 2.1824 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5990 5.5753 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7111 4.8238 3.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2026 5.1713 3.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9649 5.5250 2.3700 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7868 7.0537 2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4790 5.2888 2.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3643 5.6417 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9330 4.9461 0.1282 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6262 5.9669 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0949 4.0711 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0399 2.8600 -0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2031 4.8296 -0.6282 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3245 4.0863 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7009 4.0385 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4995 4.6912 1.1123 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3460 3.6304 1.4072 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9129 2.4113 2.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7917 3.0601 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6824 2.0297 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4713 2.4971 1.1286 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5021 3.3064 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6188 -1.9461 0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4104 -2.9261 0.4582 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0282 -4.1834 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3627 -2.2336 0.0399 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6945 -1.1093 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4651 -3.3275 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7417 -3.0427 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4764 -2.6620 -2.1976 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7292 -3.8632 -2.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8515 -2.3760 -2.9490 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8966 -3.5398 -2.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6071 -8.2332 -3.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6482 -8.0910 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3529 -7.2767 -2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2132 -4.3301 -4.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6508 -5.6218 -3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5376 -5.8153 -5.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7189 -4.3777 -6.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7845 -3.1450 -5.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7538 -3.2306 -5.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7245 -2.1561 -6.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9655 -1.3845 -4.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0500 -0.3319 -5.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0968 -0.0045 -3.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8796 0.3274 -4.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2856 -0.6000 -5.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7566 -1.8113 -4.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6632 -0.1196 -3.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6478 -0.2911 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5324 0.7179 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0959 0.2555 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8976 -0.9766 -2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8988 -1.4250 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8555 -4.0074 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3933 -4.4570 3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9605 0.1143 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 -0.9196 4.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1730 0.3654 5.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3815 0.7471 4.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3912 3.9997 4.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6684 5.9243 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3891 5.4040 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2797 6.4207 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1293 5.6929 3.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5523 4.0552 4.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3119 5.9854 4.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7015 4.3305 4.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0695 7.3672 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7637 7.3893 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4053 7.6262 2.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8093 5.8782 3.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6541 4.2403 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3777 6.7305 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3938 5.3752 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7332 6.5584 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4563 6.6682 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4633 5.4624 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6383 3.3450 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1498 4.7853 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0863 3.6060 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3663 3.6650 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0287 3.1522 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0711 5.4049 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1285 1.8552 2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6560 2.6880 2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4131 1.6987 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4417 3.8602 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5856 2.5529 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1271 1.1305 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3479 1.7191 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6932 3.7639 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0036 4.1011 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0277 2.6690 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0276 -4.5119 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6664 -5.0198 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 -3.9721 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4304 -1.3893 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 -0.1842 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7609 -0.8799 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0528 -4.2847 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7731 -3.5048 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3289 -2.2682 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3512 -3.9503 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6802 -3.8116 -3.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2046 -4.8051 -2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6917 -3.9478 -2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3267 -1.6340 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7983 -4.1517 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8739 -3.0499 -2.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
68 69 1 0
9 8 1 0
8 7 1 0
7 5 1 0
5 69 1 0
19 62 1 0
5 6 1 0
23 24 1 1
9 10 1 6
18 17 2 0
17 16 1 0
68145 1 1
21 22 2 0
60 59 1 0
23 25 1 0
33 35 1 0
33 30 1 0
35 36 2 0
57 29 1 0
30 29 1 0
57 36 1 0
30 31 2 0
29 28 2 0
28 27 1 0
57 56 1 0
36 37 1 0
53 55 1 0
55 56 1 0
53 37 1 0
27 26 2 0
26 31 1 0
26 25 1 0
27 59 1 0
53 52 1 0
37 39 1 0
39 40 1 0
40 41 1 0
52 41 1 0
16 15 2 0
13 14 1 1
62 15 1 0
60 18 1 0
19 20 2 0
19 18 1 0
52 51 1 0
41 43 1 0
43 44 1 0
44 45 1 0
45 51 1 0
62 63 1 1
53 54 1 1
66 13 1 0
45 46 1 0
62 64 1 0
41 42 1 6
15 13 1 0
37 38 1 6
66 65 1 0
52121 1 6
65 64 1 0
31 32 1 0
66 68 1 0
33 34 2 0
13 12 1 0
57 58 1 6
12 11 1 0
11 9 1 0
47 49 1 0
68 9 1 0
49 50 1 0
45 47 1 6
21 23 1 0
47 48 2 0
66 67 1 6
5 3 1 1
21 20 1 0
3 4 2 0
23 60 1 0
3 2 1 0
60 61 1 6
2 1 1 0
35 98 1 0
28 94 1 0
20 92 1 0
17 91 1 0
16 90 1 0
65140 1 0
65141 1 0
64138 1 0
64139 1 0
67142 1 0
67143 1 0
67144 1 0
61132 1 0
61133 1 0
61134 1 0
24 93 1 0
14 87 1 0
14 88 1 0
14 89 1 0
63135 1 0
63136 1 0
63137 1 0
12 85 1 0
12 86 1 0
11 83 1 0
11 84 1 0
8 78 1 0
8 79 1 0
7 76 1 0
7 77 1 0
69146 1 0
69147 1 0
6 73 1 0
6 74 1 0
6 75 1 0
10 80 1 0
10 81 1 0
10 82 1 0
55125 1 0
55126 1 0
56127 1 0
56128 1 0
39102 1 0
39103 1 0
40104 1 0
40105 1 0
43109 1 0
43110 1 0
44111 1 0
44112 1 0
51119 1 0
51120 1 0
54122 1 0
54123 1 0
54124 1 0
46113 1 0
46114 1 0
46115 1 0
42106 1 0
42107 1 0
42108 1 0
38 99 1 0
38100 1 0
38101 1 0
32 95 1 0
32 96 1 0
32 97 1 0
58129 1 0
58130 1 0
58131 1 0
50116 1 0
50117 1 0
50118 1 0
1 70 1 0
1 71 1 0
1 72 1 0
M END
3D SDF for NP0026863 (Isoxuxuarine E-beta)
Mrv1652306192120383D
147157 0 0 0 0 999 V2000
-7.4087 -7.5629 -2.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2437 -6.4061 -3.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0413 -5.6408 -4.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2019 -5.8881 -5.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0205 -4.4580 -4.1993 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4356 -5.0919 -4.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8588 -3.6844 -5.5186 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7032 -2.6911 -5.5117 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7601 -1.6700 -4.3502 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0433 -0.8050 -4.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5662 -0.6901 -4.5022 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3045 -1.0087 -3.7045 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5647 -1.3647 -2.2082 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2440 -0.1135 -1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2547 -1.6351 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0368 -1.3936 -1.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8123 -1.7192 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7615 -2.4499 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0065 -2.8457 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9727 -3.6667 1.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6960 -4.0901 2.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6724 -5.0750 2.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4622 -3.2236 1.9756 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7047 -3.9057 2.4473 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6706 -2.0419 2.7566 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0851 -0.9759 2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7155 -0.9502 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4959 0.1433 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6487 1.2597 1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 1.2478 2.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1893 0.1218 3.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5129 0.0814 4.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0508 2.4528 3.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 2.7284 4.5541 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2069 3.3420 3.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9272 3.3643 2.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1609 4.3239 2.1824 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5990 5.5753 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7111 4.8238 3.5623 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2026 5.1713 3.6670 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9649 5.5250 2.3700 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7868 7.0537 2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4790 5.2888 2.6347 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3643 5.6417 1.4378 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9330 4.9461 0.1282 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6262 5.9669 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0949 4.0711 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0399 2.8600 -0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2031 4.8296 -0.6282 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3245 4.0863 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7009 4.0385 0.3616 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4995 4.6912 1.1123 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3460 3.6304 1.4072 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9129 2.4113 2.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7917 3.0601 0.0712 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6824 2.0297 0.2788 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4713 2.4971 1.1286 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5021 3.3064 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6188 -1.9461 0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4104 -2.9261 0.4582 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0282 -4.1834 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3627 -2.2336 0.0399 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6945 -1.1093 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4651 -3.3275 0.0904 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7417 -3.0427 -0.7084 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4764 -2.6620 -2.1976 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7292 -3.8632 -2.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8515 -2.3760 -2.9490 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8966 -3.5398 -2.9554 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6071 -8.2332 -3.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6482 -8.0910 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3529 -7.2767 -2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2132 -4.3301 -4.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6508 -5.6218 -3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5376 -5.8153 -5.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7189 -4.3777 -6.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7845 -3.1450 -5.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7538 -3.2306 -5.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7245 -2.1561 -6.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9655 -1.3845 -4.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0500 -0.3319 -5.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0968 -0.0045 -3.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8796 0.3274 -4.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2856 -0.6000 -5.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7566 -1.8113 -4.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6632 -0.1196 -3.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6478 -0.2911 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5324 0.7179 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0959 0.2555 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8976 -0.9766 -2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8988 -1.4250 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8555 -4.0074 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3933 -4.4570 3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9605 0.1143 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 -0.9196 4.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1730 0.3654 5.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3815 0.7471 4.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3912 3.9997 4.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6684 5.9243 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3891 5.4040 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2797 6.4207 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1293 5.6929 3.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5523 4.0552 4.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3119 5.9854 4.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7015 4.3305 4.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0695 7.3672 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7637 7.3893 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4053 7.6262 2.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8093 5.8782 3.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6541 4.2403 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3777 6.7305 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3938 5.3752 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7332 6.5584 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4563 6.6682 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4633 5.4624 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6383 3.3450 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1498 4.7853 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0863 3.6060 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3663 3.6650 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0287 3.1522 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0711 5.4049 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1285 1.8552 2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6560 2.6880 2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4131 1.6987 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4417 3.8602 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5856 2.5529 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1271 1.1305 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3479 1.7191 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6932 3.7639 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0036 4.1011 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0277 2.6690 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0276 -4.5119 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6664 -5.0198 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 -3.9721 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4304 -1.3893 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 -0.1842 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7609 -0.8799 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0528 -4.2847 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7731 -3.5048 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3289 -2.2682 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3512 -3.9503 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6802 -3.8116 -3.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2046 -4.8051 -2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6917 -3.9478 -2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3267 -1.6340 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7983 -4.1517 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8739 -3.0499 -2.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
68 69 1 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
7 5 1 0 0 0 0
5 69 1 0 0 0 0
19 62 1 0 0 0 0
5 6 1 0 0 0 0
23 24 1 1 0 0 0
9 10 1 6 0 0 0
18 17 2 0 0 0 0
17 16 1 0 0 0 0
68145 1 1 0 0 0
21 22 2 0 0 0 0
60 59 1 0 0 0 0
23 25 1 0 0 0 0
33 35 1 0 0 0 0
33 30 1 0 0 0 0
35 36 2 0 0 0 0
57 29 1 0 0 0 0
30 29 1 0 0 0 0
57 36 1 0 0 0 0
30 31 2 0 0 0 0
29 28 2 0 0 0 0
28 27 1 0 0 0 0
57 56 1 0 0 0 0
36 37 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
53 37 1 0 0 0 0
27 26 2 0 0 0 0
26 31 1 0 0 0 0
26 25 1 0 0 0 0
27 59 1 0 0 0 0
53 52 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
52 41 1 0 0 0 0
16 15 2 0 0 0 0
13 14 1 1 0 0 0
62 15 1 0 0 0 0
60 18 1 0 0 0 0
19 20 2 0 0 0 0
19 18 1 0 0 0 0
52 51 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 51 1 0 0 0 0
62 63 1 1 0 0 0
53 54 1 1 0 0 0
66 13 1 0 0 0 0
45 46 1 0 0 0 0
62 64 1 0 0 0 0
41 42 1 6 0 0 0
15 13 1 0 0 0 0
37 38 1 6 0 0 0
66 65 1 0 0 0 0
52121 1 6 0 0 0
65 64 1 0 0 0 0
31 32 1 0 0 0 0
66 68 1 0 0 0 0
33 34 2 0 0 0 0
13 12 1 0 0 0 0
57 58 1 6 0 0 0
12 11 1 0 0 0 0
11 9 1 0 0 0 0
47 49 1 0 0 0 0
68 9 1 0 0 0 0
49 50 1 0 0 0 0
45 47 1 6 0 0 0
21 23 1 0 0 0 0
47 48 2 0 0 0 0
66 67 1 6 0 0 0
5 3 1 1 0 0 0
21 20 1 0 0 0 0
3 4 2 0 0 0 0
23 60 1 0 0 0 0
3 2 1 0 0 0 0
60 61 1 6 0 0 0
2 1 1 0 0 0 0
35 98 1 0 0 0 0
28 94 1 0 0 0 0
20 92 1 0 0 0 0
17 91 1 0 0 0 0
16 90 1 0 0 0 0
65140 1 0 0 0 0
65141 1 0 0 0 0
64138 1 0 0 0 0
64139 1 0 0 0 0
67142 1 0 0 0 0
67143 1 0 0 0 0
67144 1 0 0 0 0
61132 1 0 0 0 0
61133 1 0 0 0 0
61134 1 0 0 0 0
24 93 1 0 0 0 0
14 87 1 0 0 0 0
14 88 1 0 0 0 0
14 89 1 0 0 0 0
63135 1 0 0 0 0
63136 1 0 0 0 0
63137 1 0 0 0 0
12 85 1 0 0 0 0
12 86 1 0 0 0 0
11 83 1 0 0 0 0
11 84 1 0 0 0 0
8 78 1 0 0 0 0
8 79 1 0 0 0 0
7 76 1 0 0 0 0
7 77 1 0 0 0 0
69146 1 0 0 0 0
69147 1 0 0 0 0
6 73 1 0 0 0 0
6 74 1 0 0 0 0
6 75 1 0 0 0 0
10 80 1 0 0 0 0
10 81 1 0 0 0 0
10 82 1 0 0 0 0
55125 1 0 0 0 0
55126 1 0 0 0 0
56127 1 0 0 0 0
56128 1 0 0 0 0
39102 1 0 0 0 0
39103 1 0 0 0 0
40104 1 0 0 0 0
40105 1 0 0 0 0
43109 1 0 0 0 0
43110 1 0 0 0 0
44111 1 0 0 0 0
44112 1 0 0 0 0
51119 1 0 0 0 0
51120 1 0 0 0 0
54122 1 0 0 0 0
54123 1 0 0 0 0
54124 1 0 0 0 0
46113 1 0 0 0 0
46114 1 0 0 0 0
46115 1 0 0 0 0
42106 1 0 0 0 0
42107 1 0 0 0 0
42108 1 0 0 0 0
38 99 1 0 0 0 0
38100 1 0 0 0 0
38101 1 0 0 0 0
32 95 1 0 0 0 0
32 96 1 0 0 0 0
32 97 1 0 0 0 0
58129 1 0 0 0 0
58130 1 0 0 0 0
58131 1 0 0 0 0
50116 1 0 0 0 0
50117 1 0 0 0 0
50118 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
M END
> <DATABASE_ID>
NP0026863
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]12OC3=C(O[C@@]1(C1=C([H])C([H])=C4[C@@](C1=C([H])C2=O)(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]41C([H])([H])[H])C([H])([H])[H])C([H])=C1C(C(=O)C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]4([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H])=C3C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H78O9/c1-34-45-37(54(7)24-28-58(11)43-33-52(5,48(64)67-14)20-18-50(43,3)22-26-56(58,9)41(54)31-38(45)61)29-39-46(34)69-60(65)44(62)30-36-35(59(60,12)68-39)15-16-40-53(36,6)23-27-57(10)42-32-51(4,47(63)66-13)19-17-49(42,2)21-25-55(40,57)8/h15-16,29-31,42-43,65H,17-28,32-33H2,1-14H3/t42-,43-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+,59-,60+/m1/s1
> <INCHI_KEY>
FSCQPKNDXDBVDG-HODKZATGSA-N
> <FORMULA>
C60H78O9
> <MOLECULAR_WEIGHT>
943.275
> <EXACT_MASS>
942.564584092
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
147
> <JCHEM_AVERAGE_POLARIZABILITY>
109.89246796675795
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
14,38-dimethyl (3R,8S,11S,14R,16R,17S,20R,24R,32S,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23,29-dioxo-2,25-dioxaundecacyclo[24.20.0.0^{3,24}.0^{4,21}.0^{7,20}.0^{8,17}.0^{11,16}.0^{28,45}.0^{31,44}.0^{32,41}.0^{35,40}]hexatetraconta-1(26),4,6,21,27,30,45-heptaene-14,38-dicarboxylate
> <ALOGPS_LOGP>
8.20
> <JCHEM_LOGP>
11.800574115
> <ALOGPS_LOGS>
-7.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.286417676784115
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.047245782301749
> <JCHEM_PKA_STRONGEST_BASIC>
-4.750660899297847
> <JCHEM_POLAR_SURFACE_AREA>
125.43
> <JCHEM_REFRACTIVITY>
268.5526
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.16e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
14,38-dimethyl (3R,8S,11S,14R,16R,17S,20R,24R,32S,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23,29-dioxo-2,25-dioxaundecacyclo[24.20.0.0^{3,24}.0^{4,21}.0^{7,20}.0^{8,17}.0^{11,16}.0^{28,45}.0^{31,44}.0^{32,41}.0^{35,40}]hexatetraconta-1(26),4,6,21,27,30,45-heptaene-14,38-dicarboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0026863 (Isoxuxuarine E-beta)
RDKit 3D
147157 0 0 0 0 0 0 0 0999 V2000
-7.4087 -7.5629 -2.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2437 -6.4061 -3.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0413 -5.6408 -4.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2019 -5.8881 -5.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0205 -4.4580 -4.1993 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4356 -5.0919 -4.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8588 -3.6844 -5.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7032 -2.6911 -5.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7601 -1.6700 -4.3502 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0433 -0.8050 -4.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5662 -0.6901 -4.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3045 -1.0087 -3.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5647 -1.3647 -2.2082 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2440 -0.1135 -1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2547 -1.6351 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0368 -1.3936 -1.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8123 -1.7192 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7615 -2.4499 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0065 -2.8457 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9727 -3.6667 1.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6960 -4.0901 2.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6724 -5.0750 2.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4622 -3.2236 1.9756 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7047 -3.9057 2.4473 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6706 -2.0419 2.7566 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0851 -0.9759 2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7155 -0.9502 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4959 0.1433 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6487 1.2597 1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 1.2478 2.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1893 0.1218 3.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5129 0.0814 4.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0508 2.4528 3.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 2.7284 4.5541 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2069 3.3420 3.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9272 3.3643 2.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1609 4.3239 2.1824 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5990 5.5753 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7111 4.8238 3.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2026 5.1713 3.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9649 5.5250 2.3700 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7868 7.0537 2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4790 5.2888 2.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3643 5.6417 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9330 4.9461 0.1282 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6262 5.9669 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0949 4.0711 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0399 2.8600 -0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2031 4.8296 -0.6282 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3245 4.0863 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7009 4.0385 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4995 4.6912 1.1123 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3460 3.6304 1.4072 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9129 2.4113 2.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7917 3.0601 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6824 2.0297 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4713 2.4971 1.1286 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5021 3.3064 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6188 -1.9461 0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4104 -2.9261 0.4582 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0282 -4.1834 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3627 -2.2336 0.0399 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6945 -1.1093 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4651 -3.3275 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7417 -3.0427 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4764 -2.6620 -2.1976 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7292 -3.8632 -2.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8515 -2.3760 -2.9490 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8966 -3.5398 -2.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6071 -8.2332 -3.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6482 -8.0910 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3529 -7.2767 -2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2132 -4.3301 -4.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6508 -5.6218 -3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5376 -5.8153 -5.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7189 -4.3777 -6.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7845 -3.1450 -5.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7538 -3.2306 -5.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7245 -2.1561 -6.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9655 -1.3845 -4.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0500 -0.3319 -5.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0968 -0.0045 -3.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8796 0.3274 -4.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2856 -0.6000 -5.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7566 -1.8113 -4.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6632 -0.1196 -3.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6478 -0.2911 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5324 0.7179 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0959 0.2555 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8976 -0.9766 -2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8988 -1.4250 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8555 -4.0074 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3933 -4.4570 3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9605 0.1143 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 -0.9196 4.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1730 0.3654 5.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3815 0.7471 4.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3912 3.9997 4.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6684 5.9243 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3891 5.4040 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2797 6.4207 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1293 5.6929 3.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5523 4.0552 4.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3119 5.9854 4.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7015 4.3305 4.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0695 7.3672 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7637 7.3893 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4053 7.6262 2.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8093 5.8782 3.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6541 4.2403 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3777 6.7305 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3938 5.3752 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7332 6.5584 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4563 6.6682 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4633 5.4624 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6383 3.3450 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1498 4.7853 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0863 3.6060 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3663 3.6650 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0287 3.1522 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0711 5.4049 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1285 1.8552 2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6560 2.6880 2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4131 1.6987 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4417 3.8602 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5856 2.5529 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1271 1.1305 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3479 1.7191 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6932 3.7639 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0036 4.1011 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0277 2.6690 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0276 -4.5119 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6664 -5.0198 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 -3.9721 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4304 -1.3893 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 -0.1842 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7609 -0.8799 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0528 -4.2847 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7731 -3.5048 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3289 -2.2682 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3512 -3.9503 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6802 -3.8116 -3.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2046 -4.8051 -2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6917 -3.9478 -2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3267 -1.6340 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7983 -4.1517 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8739 -3.0499 -2.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
68 69 1 0
9 8 1 0
8 7 1 0
7 5 1 0
5 69 1 0
19 62 1 0
5 6 1 0
23 24 1 1
9 10 1 6
18 17 2 0
17 16 1 0
68145 1 1
21 22 2 0
60 59 1 0
23 25 1 0
33 35 1 0
33 30 1 0
35 36 2 0
57 29 1 0
30 29 1 0
57 36 1 0
30 31 2 0
29 28 2 0
28 27 1 0
57 56 1 0
36 37 1 0
53 55 1 0
55 56 1 0
53 37 1 0
27 26 2 0
26 31 1 0
26 25 1 0
27 59 1 0
53 52 1 0
37 39 1 0
39 40 1 0
40 41 1 0
52 41 1 0
16 15 2 0
13 14 1 1
62 15 1 0
60 18 1 0
19 20 2 0
19 18 1 0
52 51 1 0
41 43 1 0
43 44 1 0
44 45 1 0
45 51 1 0
62 63 1 1
53 54 1 1
66 13 1 0
45 46 1 0
62 64 1 0
41 42 1 6
15 13 1 0
37 38 1 6
66 65 1 0
52121 1 6
65 64 1 0
31 32 1 0
66 68 1 0
33 34 2 0
13 12 1 0
57 58 1 6
12 11 1 0
11 9 1 0
47 49 1 0
68 9 1 0
49 50 1 0
45 47 1 6
21 23 1 0
47 48 2 0
66 67 1 6
5 3 1 1
21 20 1 0
3 4 2 0
23 60 1 0
3 2 1 0
60 61 1 6
2 1 1 0
35 98 1 0
28 94 1 0
20 92 1 0
17 91 1 0
16 90 1 0
65140 1 0
65141 1 0
64138 1 0
64139 1 0
67142 1 0
67143 1 0
67144 1 0
61132 1 0
61133 1 0
61134 1 0
24 93 1 0
14 87 1 0
14 88 1 0
14 89 1 0
63135 1 0
63136 1 0
63137 1 0
12 85 1 0
12 86 1 0
11 83 1 0
11 84 1 0
8 78 1 0
8 79 1 0
7 76 1 0
7 77 1 0
69146 1 0
69147 1 0
6 73 1 0
6 74 1 0
6 75 1 0
10 80 1 0
10 81 1 0
10 82 1 0
55125 1 0
55126 1 0
56127 1 0
56128 1 0
39102 1 0
39103 1 0
40104 1 0
40105 1 0
43109 1 0
43110 1 0
44111 1 0
44112 1 0
51119 1 0
51120 1 0
54122 1 0
54123 1 0
54124 1 0
46113 1 0
46114 1 0
46115 1 0
42106 1 0
42107 1 0
42108 1 0
38 99 1 0
38100 1 0
38101 1 0
32 95 1 0
32 96 1 0
32 97 1 0
58129 1 0
58130 1 0
58131 1 0
50116 1 0
50117 1 0
50118 1 0
1 70 1 0
1 71 1 0
1 72 1 0
M END
PDB for NP0026863 (Isoxuxuarine E-beta)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -7.409 -7.563 -2.966 0.00 0.00 C+0 HETATM 2 O UNK 0 -8.244 -6.406 -3.043 0.00 0.00 O+0 HETATM 3 C UNK 0 -8.041 -5.641 -4.156 0.00 0.00 C+0 HETATM 4 O UNK 0 -7.202 -5.888 -5.013 0.00 0.00 O+0 HETATM 5 C UNK 0 -9.021 -4.458 -4.199 0.00 0.00 C+0 HETATM 6 C UNK 0 -10.436 -5.092 -4.212 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.859 -3.684 -5.519 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.703 -2.691 -5.512 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.760 -1.670 -4.350 0.00 0.00 C+0 HETATM 10 C UNK 0 -9.043 -0.805 -4.548 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.566 -0.690 -4.502 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.305 -1.009 -3.704 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.565 -1.365 -2.208 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.244 -0.114 -1.578 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.255 -1.635 -1.394 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.037 -1.394 -1.917 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.812 -1.719 -1.245 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.762 -2.450 -0.119 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.006 -2.846 0.554 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.973 -3.667 1.624 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.696 -4.090 2.238 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.672 -5.075 2.978 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.462 -3.224 1.976 0.00 0.00 C+0 HETATM 24 O UNK 0 0.705 -3.906 2.447 0.00 0.00 O+0 HETATM 25 O UNK 0 -0.671 -2.042 2.757 0.00 0.00 O+0 HETATM 26 C UNK 0 0.085 -0.976 2.348 0.00 0.00 C+0 HETATM 27 C UNK 0 0.716 -0.950 1.108 0.00 0.00 C+0 HETATM 28 C UNK 0 1.496 0.143 0.740 0.00 0.00 C+0 HETATM 29 C UNK 0 1.649 1.260 1.586 0.00 0.00 C+0 HETATM 30 C UNK 0 0.956 1.248 2.816 0.00 0.00 C+0 HETATM 31 C UNK 0 0.189 0.122 3.221 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.513 0.081 4.556 0.00 0.00 C+0 HETATM 33 C UNK 0 1.051 2.453 3.677 0.00 0.00 C+0 HETATM 34 O UNK 0 0.242 2.728 4.554 0.00 0.00 O+0 HETATM 35 C UNK 0 2.207 3.342 3.468 0.00 0.00 C+0 HETATM 36 C UNK 0 2.927 3.364 2.329 0.00 0.00 C+0 HETATM 37 C UNK 0 4.161 4.324 2.182 0.00 0.00 C+0 HETATM 38 C UNK 0 3.599 5.575 1.449 0.00 0.00 C+0 HETATM 39 C UNK 0 4.711 4.824 3.562 0.00 0.00 C+0 HETATM 40 C UNK 0 6.203 5.171 3.667 0.00 0.00 C+0 HETATM 41 C UNK 0 6.965 5.525 2.370 0.00 0.00 C+0 HETATM 42 C UNK 0 6.787 7.054 2.147 0.00 0.00 C+0 HETATM 43 C UNK 0 8.479 5.289 2.635 0.00 0.00 C+0 HETATM 44 C UNK 0 9.364 5.642 1.438 0.00 0.00 C+0 HETATM 45 C UNK 0 8.933 4.946 0.128 0.00 0.00 C+0 HETATM 46 C UNK 0 8.626 5.967 -0.985 0.00 0.00 C+0 HETATM 47 C UNK 0 10.095 4.071 -0.380 0.00 0.00 C+0 HETATM 48 O UNK 0 10.040 2.860 -0.551 0.00 0.00 O+0 HETATM 49 O UNK 0 11.203 4.830 -0.628 0.00 0.00 O+0 HETATM 50 C UNK 0 12.325 4.086 -1.107 0.00 0.00 C+0 HETATM 51 C UNK 0 7.701 4.038 0.362 0.00 0.00 C+0 HETATM 52 C UNK 0 6.500 4.691 1.112 0.00 0.00 C+0 HETATM 53 C UNK 0 5.346 3.630 1.407 0.00 0.00 C+0 HETATM 54 C UNK 0 5.913 2.411 2.205 0.00 0.00 C+0 HETATM 55 C UNK 0 4.792 3.060 0.071 0.00 0.00 C+0 HETATM 56 C UNK 0 3.682 2.030 0.279 0.00 0.00 C+0 HETATM 57 C UNK 0 2.471 2.497 1.129 0.00 0.00 C+0 HETATM 58 C UNK 0 1.502 3.306 0.227 0.00 0.00 C+0 HETATM 59 O UNK 0 0.619 -1.946 0.176 0.00 0.00 O+0 HETATM 60 C UNK 0 -0.410 -2.926 0.458 0.00 0.00 C+0 HETATM 61 C UNK 0 0.028 -4.183 -0.326 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.363 -2.234 0.040 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.694 -1.109 1.059 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.465 -3.328 0.090 0.00 0.00 C+0 HETATM 65 C UNK 0 -6.742 -3.043 -0.708 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.476 -2.662 -2.198 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.729 -3.863 -2.835 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.851 -2.376 -2.949 0.00 0.00 C+0 HETATM 69 C UNK 0 -8.897 -3.540 -2.955 0.00 0.00 C+0 HETATM 70 H UNK 0 -7.607 -8.233 -3.808 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.648 -8.091 -2.039 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.353 -7.277 -2.938 0.00 0.00 H+0 HETATM 73 H UNK 0 -11.213 -4.330 -4.339 0.00 0.00 H+0 HETATM 74 H UNK 0 -10.651 -5.622 -3.277 0.00 0.00 H+0 HETATM 75 H UNK 0 -10.538 -5.815 -5.030 0.00 0.00 H+0 HETATM 76 H UNK 0 -8.719 -4.378 -6.359 0.00 0.00 H+0 HETATM 77 H UNK 0 -9.784 -3.145 -5.754 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.754 -3.231 -5.515 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.724 -2.156 -6.471 0.00 0.00 H+0 HETATM 80 H UNK 0 -9.966 -1.385 -4.452 0.00 0.00 H+0 HETATM 81 H UNK 0 -9.050 -0.332 -5.537 0.00 0.00 H+0 HETATM 82 H UNK 0 -9.097 -0.005 -3.801 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.880 0.327 -4.235 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.286 -0.600 -5.561 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.757 -1.811 -4.212 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.663 -0.120 -3.773 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.648 -0.291 -0.584 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.532 0.718 -1.502 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.096 0.256 -2.153 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.898 -0.977 -2.909 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.899 -1.425 -1.758 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.856 -4.007 2.150 0.00 0.00 H+0 HETATM 93 H UNK 0 0.393 -4.457 3.191 0.00 0.00 H+0 HETATM 94 H UNK 0 1.960 0.114 -0.242 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.872 -0.920 4.815 0.00 0.00 H+0 HETATM 96 H UNK 0 0.173 0.365 5.361 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.381 0.747 4.547 0.00 0.00 H+0 HETATM 98 H UNK 0 2.391 4.000 4.309 0.00 0.00 H+0 HETATM 99 H UNK 0 2.668 5.924 1.915 0.00 0.00 H+0 HETATM 100 H UNK 0 3.389 5.404 0.394 0.00 0.00 H+0 HETATM 101 H UNK 0 4.280 6.421 1.469 0.00 0.00 H+0 HETATM 102 H UNK 0 4.129 5.693 3.899 0.00 0.00 H+0 HETATM 103 H UNK 0 4.552 4.055 4.330 0.00 0.00 H+0 HETATM 104 H UNK 0 6.312 5.985 4.398 0.00 0.00 H+0 HETATM 105 H UNK 0 6.702 4.330 4.165 0.00 0.00 H+0 HETATM 106 H UNK 0 7.069 7.367 1.141 0.00 0.00 H+0 HETATM 107 H UNK 0 5.764 7.389 2.324 0.00 0.00 H+0 HETATM 108 H UNK 0 7.405 7.626 2.850 0.00 0.00 H+0 HETATM 109 H UNK 0 8.809 5.878 3.501 0.00 0.00 H+0 HETATM 110 H UNK 0 8.654 4.240 2.910 0.00 0.00 H+0 HETATM 111 H UNK 0 9.378 6.731 1.306 0.00 0.00 H+0 HETATM 112 H UNK 0 10.394 5.375 1.709 0.00 0.00 H+0 HETATM 113 H UNK 0 7.733 6.558 -0.771 0.00 0.00 H+0 HETATM 114 H UNK 0 9.456 6.668 -1.128 0.00 0.00 H+0 HETATM 115 H UNK 0 8.463 5.462 -1.945 0.00 0.00 H+0 HETATM 116 H UNK 0 12.638 3.345 -0.366 0.00 0.00 H+0 HETATM 117 H UNK 0 13.150 4.785 -1.269 0.00 0.00 H+0 HETATM 118 H UNK 0 12.086 3.606 -2.062 0.00 0.00 H+0 HETATM 119 H UNK 0 7.366 3.665 -0.614 0.00 0.00 H+0 HETATM 120 H UNK 0 8.029 3.152 0.918 0.00 0.00 H+0 HETATM 121 H UNK 0 6.071 5.405 0.396 0.00 0.00 H+0 HETATM 122 H UNK 0 5.128 1.855 2.728 0.00 0.00 H+0 HETATM 123 H UNK 0 6.656 2.688 2.952 0.00 0.00 H+0 HETATM 124 H UNK 0 6.413 1.699 1.538 0.00 0.00 H+0 HETATM 125 H UNK 0 4.442 3.860 -0.589 0.00 0.00 H+0 HETATM 126 H UNK 0 5.586 2.553 -0.489 0.00 0.00 H+0 HETATM 127 H UNK 0 4.127 1.131 0.726 0.00 0.00 H+0 HETATM 128 H UNK 0 3.348 1.719 -0.720 0.00 0.00 H+0 HETATM 129 H UNK 0 0.693 3.764 0.810 0.00 0.00 H+0 HETATM 130 H UNK 0 2.004 4.101 -0.327 0.00 0.00 H+0 HETATM 131 H UNK 0 1.028 2.669 -0.530 0.00 0.00 H+0 HETATM 132 H UNK 0 1.028 -4.512 -0.018 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.666 -5.020 -0.196 0.00 0.00 H+0 HETATM 134 H UNK 0 0.106 -3.972 -1.399 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.430 -1.389 2.086 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.151 -0.184 0.832 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.761 -0.880 1.099 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.053 -4.285 -0.257 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.773 -3.505 1.130 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.329 -2.268 -0.204 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.351 -3.950 -0.644 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.680 -3.812 -3.920 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.205 -4.805 -2.558 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.692 -3.948 -2.497 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.327 -1.634 -2.288 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.798 -4.152 -2.056 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.874 -3.050 -2.827 0.00 0.00 H+0 CONECT 1 2 70 71 72 CONECT 2 3 1 CONECT 3 5 4 2 CONECT 4 3 CONECT 5 7 69 6 3 CONECT 6 5 73 74 75 CONECT 7 8 5 76 77 CONECT 8 9 7 78 79 CONECT 9 8 10 11 68 CONECT 10 9 80 81 82 CONECT 11 12 9 83 84 CONECT 12 13 11 85 86 CONECT 13 14 66 15 12 CONECT 14 13 87 88 89 CONECT 15 16 62 13 CONECT 16 17 15 90 CONECT 17 18 16 91 CONECT 18 17 60 19 CONECT 19 62 20 18 CONECT 20 19 21 92 CONECT 21 22 23 20 CONECT 22 21 CONECT 23 24 25 21 60 CONECT 24 23 93 CONECT 25 23 26 CONECT 26 27 31 25 CONECT 27 28 26 59 CONECT 28 29 27 94 CONECT 29 57 30 28 CONECT 30 33 29 31 CONECT 31 30 26 32 CONECT 32 31 95 96 97 CONECT 33 35 30 34 CONECT 34 33 CONECT 35 33 36 98 CONECT 36 35 57 37 CONECT 37 36 53 39 38 CONECT 38 37 99 100 101 CONECT 39 37 40 102 103 CONECT 40 39 41 104 105 CONECT 41 40 52 43 42 CONECT 42 41 106 107 108 CONECT 43 41 44 109 110 CONECT 44 43 45 111 112 CONECT 45 44 51 46 47 CONECT 46 45 113 114 115 CONECT 47 49 45 48 CONECT 48 47 CONECT 49 47 50 CONECT 50 49 116 117 118 CONECT 51 52 45 119 120 CONECT 52 53 41 51 121 CONECT 53 55 37 52 54 CONECT 54 53 122 123 124 CONECT 55 53 56 125 126 CONECT 56 57 55 127 128 CONECT 57 29 36 56 58 CONECT 58 57 129 130 131 CONECT 59 60 27 CONECT 60 59 18 23 61 CONECT 61 60 132 133 134 CONECT 62 19 15 63 64 CONECT 63 62 135 136 137 CONECT 64 62 65 138 139 CONECT 65 66 64 140 141 CONECT 66 13 65 68 67 CONECT 67 66 142 143 144 CONECT 68 69 145 66 9 CONECT 69 68 5 146 147 CONECT 70 1 CONECT 71 1 CONECT 72 1 CONECT 73 6 CONECT 74 6 CONECT 75 6 CONECT 76 7 CONECT 77 7 CONECT 78 8 CONECT 79 8 CONECT 80 10 CONECT 81 10 CONECT 82 10 CONECT 83 11 CONECT 84 11 CONECT 85 12 CONECT 86 12 CONECT 87 14 CONECT 88 14 CONECT 89 14 CONECT 90 16 CONECT 91 17 CONECT 92 20 CONECT 93 24 CONECT 94 28 CONECT 95 32 CONECT 96 32 CONECT 97 32 CONECT 98 35 CONECT 99 38 CONECT 100 38 CONECT 101 38 CONECT 102 39 CONECT 103 39 CONECT 104 40 CONECT 105 40 CONECT 106 42 CONECT 107 42 CONECT 108 42 CONECT 109 43 CONECT 110 43 CONECT 111 44 CONECT 112 44 CONECT 113 46 CONECT 114 46 CONECT 115 46 CONECT 116 50 CONECT 117 50 CONECT 118 50 CONECT 119 51 CONECT 120 51 CONECT 121 52 CONECT 122 54 CONECT 123 54 CONECT 124 54 CONECT 125 55 CONECT 126 55 CONECT 127 56 CONECT 128 56 CONECT 129 58 CONECT 130 58 CONECT 131 58 CONECT 132 61 CONECT 133 61 CONECT 134 61 CONECT 135 63 CONECT 136 63 CONECT 137 63 CONECT 138 64 CONECT 139 64 CONECT 140 65 CONECT 141 65 CONECT 142 67 CONECT 143 67 CONECT 144 67 CONECT 145 68 CONECT 146 69 CONECT 147 69 MASTER 0 0 0 0 0 0 0 0 147 0 314 0 END SMILES for NP0026863 (Isoxuxuarine E-beta)[H]O[C@@]12OC3=C(O[C@@]1(C1=C([H])C([H])=C4[C@@](C1=C([H])C2=O)(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]41C([H])([H])[H])C([H])([H])[H])C([H])=C1C(C(=O)C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]4([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H])=C3C([H])([H])[H] INCHI for NP0026863 (Isoxuxuarine E-beta)InChI=1S/C60H78O9/c1-34-45-37(54(7)24-28-58(11)43-33-52(5,48(64)67-14)20-18-50(43,3)22-26-56(58,9)41(54)31-38(45)61)29-39-46(34)69-60(65)44(62)30-36-35(59(60,12)68-39)15-16-40-53(36,6)23-27-57(10)42-32-51(4,47(63)66-13)19-17-49(42,2)21-25-55(40,57)8/h15-16,29-31,42-43,65H,17-28,32-33H2,1-14H3/t42-,43-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+,59-,60+/m1/s1 3D Structure for NP0026863 (Isoxuxuarine E-beta) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H78O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 943.2750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 942.56458 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 14,38-dimethyl (3R,8S,11S,14R,16R,17S,20R,24R,32S,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23,29-dioxo-2,25-dioxaundecacyclo[24.20.0.0^{3,24}.0^{4,21}.0^{7,20}.0^{8,17}.0^{11,16}.0^{28,45}.0^{31,44}.0^{32,41}.0^{35,40}]hexatetraconta-1(26),4,6,21,27,30,45-heptaene-14,38-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 14,38-dimethyl (3R,8S,11S,14R,16R,17S,20R,24R,32S,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23,29-dioxo-2,25-dioxaundecacyclo[24.20.0.0^{3,24}.0^{4,21}.0^{7,20}.0^{8,17}.0^{11,16}.0^{28,45}.0^{31,44}.0^{32,41}.0^{35,40}]hexatetraconta-1(26),4,6,21,27,30,45-heptaene-14,38-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]12OC3=C(O[C@@]1(C1=C([H])C([H])=C4[C@@](C1=C([H])C2=O)(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]41C([H])([H])[H])C([H])([H])[H])C([H])=C1C(C(=O)C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]4([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H])=C3C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H78O9/c1-34-45-37(54(7)24-28-58(11)43-33-52(5,48(64)67-14)20-18-50(43,3)22-26-56(58,9)41(54)31-38(45)61)29-39-46(34)69-60(65)44(62)30-36-35(59(60,12)68-39)15-16-40-53(36,6)23-27-57(10)42-32-51(4,47(63)66-13)19-17-49(42,2)21-25-55(40,57)8/h15-16,29-31,42-43,65H,17-28,32-33H2,1-14H3/t42-,43-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+,59-,60+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FSCQPKNDXDBVDG-HODKZATGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9345649 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11170557 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
