Showing NP-Card for trigonothyrin F (NP0039857)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:10:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:13:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039857 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trigonothyrin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | trigonothyrin F is found in Trigonostemon thyrsoideum. trigonothyrin F was first documented in 2010 (Zhang, L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0039857 (trigonothyrin F)
Mrv1652306212100103D
89 95 0 0 0 0 999 V2000
0.5305 3.6766 1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0267 2.4254 1.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1384 2.0916 2.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5155 1.2847 1.0607 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6345 1.7355 0.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3432 1.4079 -1.0352 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1197 2.3475 -1.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4174 2.0214 -2.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1465 2.8957 -3.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 4.1163 -3.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3180 4.4665 -3.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5886 3.5922 -2.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0609 1.5836 -1.2089 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 0.9084 -0.0425 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5184 -0.5882 -0.3945 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4534 -0.8515 -1.6090 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8368 -0.5356 -2.8522 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0709 -2.2785 -1.6538 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2204 -2.2892 -2.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6997 -2.5394 -0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0579 -3.4111 -2.0090 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7913 -4.6676 -1.8667 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 -5.4629 -2.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7839 -6.6331 -2.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3393 -5.2769 -4.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8136 -3.4757 -1.0789 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2544 -3.4738 0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0440 -4.7675 -1.3192 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3792 -5.3172 -0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2980 -4.2812 -2.0487 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4995 -5.2103 -1.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5532 -2.9399 -1.3654 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1600 -2.2910 -1.3596 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0102 -0.9685 -0.5472 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6723 0.0441 -1.3404 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6594 -0.9900 0.8876 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1890 -0.7511 0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 0.0181 1.8476 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8048 0.4017 2.9378 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 -0.4299 4.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2111 -1.4706 4.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7607 0.1001 5.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9362 -0.6476 6.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7911 -0.1905 7.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4741 1.0145 7.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3046 1.7646 5.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 1.3111 4.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9085 4.4623 2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2757 3.9548 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 2.9785 3.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7959 1.3770 3.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 1.6593 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8677 1.0756 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1457 2.6232 -3.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1626 4.7968 -4.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 5.4219 -3.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 3.8888 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5622 1.2405 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9479 -1.1158 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 -0.1617 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5267 0.3908 -2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9446 -1.4949 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7889 -3.2247 -2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8532 -2.1516 -3.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0542 -3.0629 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7216 -3.2815 -3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7630 -6.2814 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3179 -7.2607 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9233 -7.2263 -3.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6992 -4.1607 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4651 -5.5486 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8295 -6.1670 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0505 -4.1072 -3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8536 -5.3481 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2512 -6.1938 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3322 -4.8008 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2839 -2.3400 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9246 -3.1185 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0297 -2.0152 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5040 -1.9849 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7034 -1.1808 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6313 -1.2006 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4549 0.3092 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9601 -0.4548 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4076 -1.5894 6.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9238 -0.7746 8.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1400 1.3699 7.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8379 2.7041 5.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3322 1.9123 3.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
4 38 1 0 0 0 0
15 59 1 1 0 0 0
10 11 2 0 0 0 0
21 22 1 0 0 0 0
11 12 1 0 0 0 0
26 27 1 1 0 0 0
34 15 1 0 0 0 0
4 2 1 1 0 0 0
12 7 2 0 0 0 0
4 5 1 0 0 0 0
15 16 1 0 0 0 0
38 39 1 0 0 0 0
34 33 1 0 0 0 0
36 37 1 0 0 0 0
6 7 1 6 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
2 3 1 0 0 0 0
36 34 1 0 0 0 0
2 1 2 3 0 0 0
5 6 1 0 0 0 0
6 13 1 0 0 0 0
18 21 1 0 0 0 0
39 40 1 0 0 0 0
26 21 1 0 0 0 0
40 42 1 0 0 0 0
26 33 1 0 0 0 0
40 41 2 0 0 0 0
8 9 2 0 0 0 0
18 19 1 0 0 0 0
14 13 1 0 0 0 0
9 10 1 0 0 0 0
34 35 1 6 0 0 0
7 8 1 0 0 0 0
33 79 1 6 0 0 0
36 38 1 0 0 0 0
22 23 1 0 0 0 0
33 32 1 0 0 0 0
23 24 1 0 0 0 0
32 30 1 0 0 0 0
23 25 2 0 0 0 0
30 28 1 0 0 0 0
18 20 1 1 0 0 0
28 26 1 0 0 0 0
42 43 2 0 0 0 0
15 14 1 0 0 0 0
43 44 1 0 0 0 0
28 29 1 0 0 0 0
44 45 2 0 0 0 0
14 4 1 0 0 0 0
45 46 1 0 0 0 0
30 31 1 0 0 0 0
46 47 2 0 0 0 0
47 42 1 0 0 0 0
6 35 1 0 0 0 0
12 57 1 0 0 0 0
8 53 1 0 0 0 0
9 54 1 0 0 0 0
10 55 1 0 0 0 0
11 56 1 0 0 0 0
36 80 1 1 0 0 0
14 58 1 1 0 0 0
38 84 1 1 0 0 0
16 60 1 1 0 0 0
21 66 1 6 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
30 73 1 6 0 0 0
28 71 1 6 0 0 0
29 72 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
27 70 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
17 61 1 0 0 0 0
3 50 1 0 0 0 0
3 51 1 0 0 0 0
3 52 1 0 0 0 0
1 48 1 0 0 0 0
1 49 1 0 0 0 0
19 62 1 0 0 0 0
19 63 1 0 0 0 0
19 64 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
24 69 1 0 0 0 0
20 65 1 0 0 0 0
43 85 1 0 0 0 0
44 86 1 0 0 0 0
45 87 1 0 0 0 0
46 88 1 0 0 0 0
47 89 1 0 0 0 0
M END
3D MOL for NP0039857 (trigonothyrin F)
RDKit 3D
89 95 0 0 0 0 0 0 0 0999 V2000
0.5305 3.6766 1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0267 2.4254 1.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1384 2.0916 2.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5155 1.2847 1.0607 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6345 1.7355 0.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3432 1.4079 -1.0352 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1197 2.3475 -1.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4174 2.0214 -2.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1465 2.8957 -3.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 4.1163 -3.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3180 4.4665 -3.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5886 3.5922 -2.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0609 1.5836 -1.2089 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 0.9084 -0.0425 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5184 -0.5882 -0.3945 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4534 -0.8515 -1.6090 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8368 -0.5356 -2.8522 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0709 -2.2785 -1.6538 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2204 -2.2892 -2.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6997 -2.5394 -0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0579 -3.4111 -2.0090 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7913 -4.6676 -1.8667 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 -5.4629 -2.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7839 -6.6331 -2.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3393 -5.2769 -4.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8136 -3.4757 -1.0789 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2544 -3.4738 0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0440 -4.7675 -1.3192 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3792 -5.3172 -0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2980 -4.2812 -2.0487 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4995 -5.2103 -1.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5532 -2.9399 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1600 -2.2910 -1.3596 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0102 -0.9685 -0.5472 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6723 0.0441 -1.3404 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6594 -0.9900 0.8876 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1890 -0.7511 0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 0.0181 1.8476 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8048 0.4017 2.9378 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 -0.4299 4.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2111 -1.4706 4.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7607 0.1001 5.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9362 -0.6476 6.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7911 -0.1905 7.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4741 1.0145 7.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3046 1.7646 5.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 1.3111 4.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9085 4.4623 2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2757 3.9548 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 2.9785 3.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7959 1.3770 3.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 1.6593 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8677 1.0756 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1457 2.6232 -3.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1626 4.7968 -4.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 5.4219 -3.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 3.8888 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5622 1.2405 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9479 -1.1158 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 -0.1617 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5267 0.3908 -2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9446 -1.4949 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7889 -3.2247 -2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8532 -2.1516 -3.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0542 -3.0629 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7216 -3.2815 -3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7630 -6.2814 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3179 -7.2607 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9233 -7.2263 -3.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6992 -4.1607 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4651 -5.5486 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8295 -6.1670 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0505 -4.1072 -3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8536 -5.3481 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2512 -6.1938 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3322 -4.8008 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2839 -2.3400 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9246 -3.1185 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0297 -2.0152 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5040 -1.9849 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7034 -1.1808 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6313 -1.2006 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4549 0.3092 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9601 -0.4548 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4076 -1.5894 6.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9238 -0.7746 8.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1400 1.3699 7.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8379 2.7041 5.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3322 1.9123 3.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
4 38 1 0
15 59 1 1
10 11 2 0
21 22 1 0
11 12 1 0
26 27 1 1
34 15 1 0
4 2 1 1
12 7 2 0
4 5 1 0
15 16 1 0
38 39 1 0
34 33 1 0
36 37 1 0
6 7 1 6
16 17 1 0
16 18 1 0
2 3 1 0
36 34 1 0
2 1 2 3
5 6 1 0
6 13 1 0
18 21 1 0
39 40 1 0
26 21 1 0
40 42 1 0
26 33 1 0
40 41 2 0
8 9 2 0
18 19 1 0
14 13 1 0
9 10 1 0
34 35 1 6
7 8 1 0
33 79 1 6
36 38 1 0
22 23 1 0
33 32 1 0
23 24 1 0
32 30 1 0
23 25 2 0
30 28 1 0
18 20 1 1
28 26 1 0
42 43 2 0
15 14 1 0
43 44 1 0
28 29 1 0
44 45 2 0
14 4 1 0
45 46 1 0
30 31 1 0
46 47 2 0
47 42 1 0
6 35 1 0
12 57 1 0
8 53 1 0
9 54 1 0
10 55 1 0
11 56 1 0
36 80 1 1
14 58 1 1
38 84 1 1
16 60 1 1
21 66 1 6
32 77 1 0
32 78 1 0
30 73 1 6
28 71 1 6
29 72 1 0
31 74 1 0
31 75 1 0
31 76 1 0
27 70 1 0
37 81 1 0
37 82 1 0
37 83 1 0
17 61 1 0
3 50 1 0
3 51 1 0
3 52 1 0
1 48 1 0
1 49 1 0
19 62 1 0
19 63 1 0
19 64 1 0
24 67 1 0
24 68 1 0
24 69 1 0
20 65 1 0
43 85 1 0
44 86 1 0
45 87 1 0
46 88 1 0
47 89 1 0
M END
3D SDF for NP0039857 (trigonothyrin F)
Mrv1652306212100103D
89 95 0 0 0 0 999 V2000
0.5305 3.6766 1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0267 2.4254 1.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1384 2.0916 2.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5155 1.2847 1.0607 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6345 1.7355 0.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3432 1.4079 -1.0352 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1197 2.3475 -1.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4174 2.0214 -2.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1465 2.8957 -3.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 4.1163 -3.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3180 4.4665 -3.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5886 3.5922 -2.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0609 1.5836 -1.2089 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 0.9084 -0.0425 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5184 -0.5882 -0.3945 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4534 -0.8515 -1.6090 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8368 -0.5356 -2.8522 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0709 -2.2785 -1.6538 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2204 -2.2892 -2.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6997 -2.5394 -0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0579 -3.4111 -2.0090 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7913 -4.6676 -1.8667 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 -5.4629 -2.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7839 -6.6331 -2.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3393 -5.2769 -4.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8136 -3.4757 -1.0789 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2544 -3.4738 0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0440 -4.7675 -1.3192 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3792 -5.3172 -0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2980 -4.2812 -2.0487 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4995 -5.2103 -1.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5532 -2.9399 -1.3654 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1600 -2.2910 -1.3596 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0102 -0.9685 -0.5472 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6723 0.0441 -1.3404 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6594 -0.9900 0.8876 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1890 -0.7511 0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 0.0181 1.8476 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8048 0.4017 2.9378 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 -0.4299 4.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2111 -1.4706 4.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7607 0.1001 5.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9362 -0.6476 6.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7911 -0.1905 7.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4741 1.0145 7.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3046 1.7646 5.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 1.3111 4.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9085 4.4623 2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2757 3.9548 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 2.9785 3.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7959 1.3770 3.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 1.6593 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8677 1.0756 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1457 2.6232 -3.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1626 4.7968 -4.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 5.4219 -3.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 3.8888 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5622 1.2405 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9479 -1.1158 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 -0.1617 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5267 0.3908 -2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9446 -1.4949 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7889 -3.2247 -2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8532 -2.1516 -3.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0542 -3.0629 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7216 -3.2815 -3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7630 -6.2814 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3179 -7.2607 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9233 -7.2263 -3.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6992 -4.1607 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4651 -5.5486 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8295 -6.1670 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0505 -4.1072 -3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8536 -5.3481 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2512 -6.1938 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3322 -4.8008 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2839 -2.3400 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9246 -3.1185 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0297 -2.0152 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5040 -1.9849 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7034 -1.1808 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6313 -1.2006 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4549 0.3092 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9601 -0.4548 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4076 -1.5894 6.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9238 -0.7746 8.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1400 1.3699 7.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8379 2.7041 5.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3322 1.9123 3.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
4 38 1 0 0 0 0
15 59 1 1 0 0 0
10 11 2 0 0 0 0
21 22 1 0 0 0 0
11 12 1 0 0 0 0
26 27 1 1 0 0 0
34 15 1 0 0 0 0
4 2 1 1 0 0 0
12 7 2 0 0 0 0
4 5 1 0 0 0 0
15 16 1 0 0 0 0
38 39 1 0 0 0 0
34 33 1 0 0 0 0
36 37 1 0 0 0 0
6 7 1 6 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
2 3 1 0 0 0 0
36 34 1 0 0 0 0
2 1 2 3 0 0 0
5 6 1 0 0 0 0
6 13 1 0 0 0 0
18 21 1 0 0 0 0
39 40 1 0 0 0 0
26 21 1 0 0 0 0
40 42 1 0 0 0 0
26 33 1 0 0 0 0
40 41 2 0 0 0 0
8 9 2 0 0 0 0
18 19 1 0 0 0 0
14 13 1 0 0 0 0
9 10 1 0 0 0 0
34 35 1 6 0 0 0
7 8 1 0 0 0 0
33 79 1 6 0 0 0
36 38 1 0 0 0 0
22 23 1 0 0 0 0
33 32 1 0 0 0 0
23 24 1 0 0 0 0
32 30 1 0 0 0 0
23 25 2 0 0 0 0
30 28 1 0 0 0 0
18 20 1 1 0 0 0
28 26 1 0 0 0 0
42 43 2 0 0 0 0
15 14 1 0 0 0 0
43 44 1 0 0 0 0
28 29 1 0 0 0 0
44 45 2 0 0 0 0
14 4 1 0 0 0 0
45 46 1 0 0 0 0
30 31 1 0 0 0 0
46 47 2 0 0 0 0
47 42 1 0 0 0 0
6 35 1 0 0 0 0
12 57 1 0 0 0 0
8 53 1 0 0 0 0
9 54 1 0 0 0 0
10 55 1 0 0 0 0
11 56 1 0 0 0 0
36 80 1 1 0 0 0
14 58 1 1 0 0 0
38 84 1 1 0 0 0
16 60 1 1 0 0 0
21 66 1 6 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
30 73 1 6 0 0 0
28 71 1 6 0 0 0
29 72 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
27 70 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
17 61 1 0 0 0 0
3 50 1 0 0 0 0
3 51 1 0 0 0 0
3 52 1 0 0 0 0
1 48 1 0 0 0 0
1 49 1 0 0 0 0
19 62 1 0 0 0 0
19 63 1 0 0 0 0
19 64 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
24 69 1 0 0 0 0
20 65 1 0 0 0 0
43 85 1 0 0 0 0
44 86 1 0 0 0 0
45 87 1 0 0 0 0
46 88 1 0 0 0 0
47 89 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039857
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])[C@]1(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])[C@@]3([H])O[C@@]4(O[C@@]3(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])[C@]21O4)C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C36H42O11/c1-18(2)34-28(44-30(40)22-13-9-7-10-14-22)20(4)35-24-17-19(3)26(38)33(24,42)31(43-21(5)37)32(6,41)27(39)25(35)29(34)45-36(46-34,47-35)23-15-11-8-12-16-23/h7-16,19-20,24-29,31,38-39,41-42H,1,17H2,2-6H3/t19-,20+,24+,25-,26-,27-,28-,29+,31+,32+,33+,34-,35-,36+/m0/s1
> <INCHI_KEY>
KJVASMRBBPLLNM-NNNWMBJGSA-N
> <FORMULA>
C36H42O11
> <MOLECULAR_WEIGHT>
650.721
> <EXACT_MASS>
650.272712172
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
89
> <JCHEM_AVERAGE_POLARIZABILITY>
68.42657250703304
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,4S,5S,6R,7R,8R,9S,10S,11R,13S,15S,16S,17R)-7-(acetyloxy)-5,6,8,9-tetrahydroxy-4,8,17-trimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadecan-16-yl benzoate
> <ALOGPS_LOGP>
2.66
> <JCHEM_LOGP>
3.5317671513333337
> <ALOGPS_LOGS>
-3.59
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.085616395143003
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.354208058754644
> <JCHEM_PKA_STRONGEST_BASIC>
-3.36593780429709
> <JCHEM_POLAR_SURFACE_AREA>
161.20999999999998
> <JCHEM_REFRACTIVITY>
164.60399999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.67e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,6R,7R,8R,9S,10S,11R,13S,15S,16S,17R)-7-(acetyloxy)-5,6,8,9-tetrahydroxy-4,8,17-trimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadecan-16-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039857 (trigonothyrin F)
RDKit 3D
89 95 0 0 0 0 0 0 0 0999 V2000
0.5305 3.6766 1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0267 2.4254 1.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1384 2.0916 2.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5155 1.2847 1.0607 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6345 1.7355 0.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3432 1.4079 -1.0352 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1197 2.3475 -1.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4174 2.0214 -2.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1465 2.8957 -3.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 4.1163 -3.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3180 4.4665 -3.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5886 3.5922 -2.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0609 1.5836 -1.2089 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 0.9084 -0.0425 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5184 -0.5882 -0.3945 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4534 -0.8515 -1.6090 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8368 -0.5356 -2.8522 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0709 -2.2785 -1.6538 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2204 -2.2892 -2.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6997 -2.5394 -0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0579 -3.4111 -2.0090 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7913 -4.6676 -1.8667 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 -5.4629 -2.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7839 -6.6331 -2.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3393 -5.2769 -4.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8136 -3.4757 -1.0789 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2544 -3.4738 0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0440 -4.7675 -1.3192 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3792 -5.3172 -0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2980 -4.2812 -2.0487 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4995 -5.2103 -1.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5532 -2.9399 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1600 -2.2910 -1.3596 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0102 -0.9685 -0.5472 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6723 0.0441 -1.3404 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6594 -0.9900 0.8876 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1890 -0.7511 0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 0.0181 1.8476 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8048 0.4017 2.9378 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 -0.4299 4.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2111 -1.4706 4.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7607 0.1001 5.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9362 -0.6476 6.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7911 -0.1905 7.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4741 1.0145 7.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3046 1.7646 5.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 1.3111 4.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9085 4.4623 2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2757 3.9548 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 2.9785 3.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7959 1.3770 3.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 1.6593 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8677 1.0756 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1457 2.6232 -3.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1626 4.7968 -4.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 5.4219 -3.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 3.8888 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5622 1.2405 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9479 -1.1158 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 -0.1617 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5267 0.3908 -2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9446 -1.4949 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7889 -3.2247 -2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8532 -2.1516 -3.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0542 -3.0629 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7216 -3.2815 -3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7630 -6.2814 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3179 -7.2607 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9233 -7.2263 -3.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6992 -4.1607 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4651 -5.5486 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8295 -6.1670 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0505 -4.1072 -3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8536 -5.3481 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2512 -6.1938 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3322 -4.8008 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2839 -2.3400 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9246 -3.1185 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0297 -2.0152 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5040 -1.9849 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7034 -1.1808 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6313 -1.2006 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4549 0.3092 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9601 -0.4548 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4076 -1.5894 6.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9238 -0.7746 8.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1400 1.3699 7.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8379 2.7041 5.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3322 1.9123 3.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
4 38 1 0
15 59 1 1
10 11 2 0
21 22 1 0
11 12 1 0
26 27 1 1
34 15 1 0
4 2 1 1
12 7 2 0
4 5 1 0
15 16 1 0
38 39 1 0
34 33 1 0
36 37 1 0
6 7 1 6
16 17 1 0
16 18 1 0
2 3 1 0
36 34 1 0
2 1 2 3
5 6 1 0
6 13 1 0
18 21 1 0
39 40 1 0
26 21 1 0
40 42 1 0
26 33 1 0
40 41 2 0
8 9 2 0
18 19 1 0
14 13 1 0
9 10 1 0
34 35 1 6
7 8 1 0
33 79 1 6
36 38 1 0
22 23 1 0
33 32 1 0
23 24 1 0
32 30 1 0
23 25 2 0
30 28 1 0
18 20 1 1
28 26 1 0
42 43 2 0
15 14 1 0
43 44 1 0
28 29 1 0
44 45 2 0
14 4 1 0
45 46 1 0
30 31 1 0
46 47 2 0
47 42 1 0
6 35 1 0
12 57 1 0
8 53 1 0
9 54 1 0
10 55 1 0
11 56 1 0
36 80 1 1
14 58 1 1
38 84 1 1
16 60 1 1
21 66 1 6
32 77 1 0
32 78 1 0
30 73 1 6
28 71 1 6
29 72 1 0
31 74 1 0
31 75 1 0
31 76 1 0
27 70 1 0
37 81 1 0
37 82 1 0
37 83 1 0
17 61 1 0
3 50 1 0
3 51 1 0
3 52 1 0
1 48 1 0
1 49 1 0
19 62 1 0
19 63 1 0
19 64 1 0
24 67 1 0
24 68 1 0
24 69 1 0
20 65 1 0
43 85 1 0
44 86 1 0
45 87 1 0
46 88 1 0
47 89 1 0
M END
PDB for NP0039857 (trigonothyrin F)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 0.531 3.677 1.913 0.00 0.00 C+0 HETATM 2 C UNK 0 1.027 2.425 1.950 0.00 0.00 C+0 HETATM 3 C UNK 0 2.138 2.092 2.914 0.00 0.00 C+0 HETATM 4 C UNK 0 0.516 1.285 1.061 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.635 1.736 0.314 0.00 0.00 O+0 HETATM 6 C UNK 0 -0.343 1.408 -1.035 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.120 2.348 -1.936 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.417 2.021 -2.369 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.147 2.896 -3.179 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.595 4.116 -3.560 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.318 4.466 -3.129 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.589 3.592 -2.320 0.00 0.00 C+0 HETATM 13 O UNK 0 1.061 1.584 -1.209 0.00 0.00 O+0 HETATM 14 C UNK 0 1.542 0.908 -0.043 0.00 0.00 C+0 HETATM 15 C UNK 0 1.518 -0.588 -0.395 0.00 0.00 C+0 HETATM 16 C UNK 0 2.453 -0.852 -1.609 0.00 0.00 C+0 HETATM 17 O UNK 0 1.837 -0.536 -2.852 0.00 0.00 O+0 HETATM 18 C UNK 0 3.071 -2.279 -1.654 0.00 0.00 C+0 HETATM 19 C UNK 0 4.220 -2.289 -2.682 0.00 0.00 C+0 HETATM 20 O UNK 0 3.700 -2.539 -0.380 0.00 0.00 O+0 HETATM 21 C UNK 0 2.058 -3.411 -2.009 0.00 0.00 C+0 HETATM 22 O UNK 0 2.791 -4.668 -1.867 0.00 0.00 O+0 HETATM 23 C UNK 0 2.900 -5.463 -2.962 0.00 0.00 C+0 HETATM 24 C UNK 0 3.784 -6.633 -2.660 0.00 0.00 C+0 HETATM 25 O UNK 0 2.339 -5.277 -4.032 0.00 0.00 O+0 HETATM 26 C UNK 0 0.814 -3.476 -1.079 0.00 0.00 C+0 HETATM 27 O UNK 0 1.254 -3.474 0.292 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.044 -4.768 -1.319 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.379 -5.317 -0.032 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.298 -4.281 -2.049 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.499 -5.210 -1.977 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.553 -2.940 -1.365 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.160 -2.291 -1.360 0.00 0.00 C+0 HETATM 34 C UNK 0 0.010 -0.969 -0.547 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.672 0.044 -1.340 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.659 -0.990 0.888 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.189 -0.751 0.895 0.00 0.00 C+0 HETATM 38 C UNK 0 0.064 0.018 1.848 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.805 0.402 2.938 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.839 -0.430 4.005 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.211 -1.471 4.117 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.761 0.100 5.045 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.936 -0.648 6.217 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.791 -0.191 7.222 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.474 1.014 7.061 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.305 1.765 5.898 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.450 1.311 4.890 0.00 0.00 C+0 HETATM 48 H UNK 0 0.909 4.462 2.560 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.276 3.955 1.240 0.00 0.00 H+0 HETATM 50 H UNK 0 2.499 2.978 3.446 0.00 0.00 H+0 HETATM 51 H UNK 0 1.796 1.377 3.668 0.00 0.00 H+0 HETATM 52 H UNK 0 2.995 1.659 2.389 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.868 1.076 -2.073 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.146 2.623 -3.508 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.163 4.797 -4.189 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.889 5.422 -3.419 0.00 0.00 H+0 HETATM 57 H UNK 0 0.403 3.889 -1.983 0.00 0.00 H+0 HETATM 58 H UNK 0 2.562 1.240 0.172 0.00 0.00 H+0 HETATM 59 H UNK 0 1.948 -1.116 0.462 0.00 0.00 H+0 HETATM 60 H UNK 0 3.303 -0.162 -1.503 0.00 0.00 H+0 HETATM 61 H UNK 0 1.527 0.391 -2.788 0.00 0.00 H+0 HETATM 62 H UNK 0 4.945 -1.495 -2.466 0.00 0.00 H+0 HETATM 63 H UNK 0 4.789 -3.225 -2.639 0.00 0.00 H+0 HETATM 64 H UNK 0 3.853 -2.152 -3.704 0.00 0.00 H+0 HETATM 65 H UNK 0 3.054 -3.063 0.145 0.00 0.00 H+0 HETATM 66 H UNK 0 1.722 -3.281 -3.045 0.00 0.00 H+0 HETATM 67 H UNK 0 4.763 -6.281 -2.324 0.00 0.00 H+0 HETATM 68 H UNK 0 3.318 -7.261 -1.896 0.00 0.00 H+0 HETATM 69 H UNK 0 3.923 -7.226 -3.568 0.00 0.00 H+0 HETATM 70 H UNK 0 0.699 -4.161 0.732 0.00 0.00 H+0 HETATM 71 H UNK 0 0.465 -5.549 -1.886 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.830 -6.167 -0.192 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.050 -4.107 -3.105 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.854 -5.348 -0.950 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.251 -6.194 -2.388 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.332 -4.801 -2.559 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.284 -2.340 -1.917 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.925 -3.119 -0.352 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.030 -2.015 -2.417 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.504 -1.985 1.323 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.703 -1.181 0.037 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.631 -1.201 1.792 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.455 0.309 0.909 0.00 0.00 H+0 HETATM 84 H UNK 0 0.960 -0.455 2.271 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.408 -1.589 6.352 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.924 -0.775 8.130 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.140 1.370 7.844 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.838 2.704 5.774 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.332 1.912 3.991 0.00 0.00 H+0 CONECT 1 2 48 49 CONECT 2 4 3 1 CONECT 3 2 50 51 52 CONECT 4 38 2 5 14 CONECT 5 4 6 CONECT 6 7 5 13 35 CONECT 7 12 6 8 CONECT 8 9 7 53 CONECT 9 8 10 54 CONECT 10 11 9 55 CONECT 11 10 12 56 CONECT 12 11 7 57 CONECT 13 6 14 CONECT 14 13 15 4 58 CONECT 15 59 34 16 14 CONECT 16 15 17 18 60 CONECT 17 16 61 CONECT 18 16 21 19 20 CONECT 19 18 62 63 64 CONECT 20 18 65 CONECT 21 22 18 26 66 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 67 68 69 CONECT 25 23 CONECT 26 27 21 33 28 CONECT 27 26 70 CONECT 28 30 26 29 71 CONECT 29 28 72 CONECT 30 32 28 31 73 CONECT 31 30 74 75 76 CONECT 32 33 30 77 78 CONECT 33 34 26 79 32 CONECT 34 15 33 36 35 CONECT 35 34 6 CONECT 36 37 34 38 80 CONECT 37 36 81 82 83 CONECT 38 4 39 36 84 CONECT 39 38 40 CONECT 40 39 42 41 CONECT 41 40 CONECT 42 40 43 47 CONECT 43 42 44 85 CONECT 44 43 45 86 CONECT 45 44 46 87 CONECT 46 45 47 88 CONECT 47 46 42 89 CONECT 48 1 CONECT 49 1 CONECT 50 3 CONECT 51 3 CONECT 52 3 CONECT 53 8 CONECT 54 9 CONECT 55 10 CONECT 56 11 CONECT 57 12 CONECT 58 14 CONECT 59 15 CONECT 60 16 CONECT 61 17 CONECT 62 19 CONECT 63 19 CONECT 64 19 CONECT 65 20 CONECT 66 21 CONECT 67 24 CONECT 68 24 CONECT 69 24 CONECT 70 27 CONECT 71 28 CONECT 72 29 CONECT 73 30 CONECT 74 31 CONECT 75 31 CONECT 76 31 CONECT 77 32 CONECT 78 32 CONECT 79 33 CONECT 80 36 CONECT 81 37 CONECT 82 37 CONECT 83 37 CONECT 84 38 CONECT 85 43 CONECT 86 44 CONECT 87 45 CONECT 88 46 CONECT 89 47 MASTER 0 0 0 0 0 0 0 0 89 0 190 0 END SMILES for NP0039857 (trigonothyrin F)[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])[C@]1(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])[C@@]3([H])O[C@@]4(O[C@@]3(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])[C@]21O4)C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0039857 (trigonothyrin F)InChI=1S/C36H42O11/c1-18(2)34-28(44-30(40)22-13-9-7-10-14-22)20(4)35-24-17-19(3)26(38)33(24,42)31(43-21(5)37)32(6,41)27(39)25(35)29(34)45-36(46-34,47-35)23-15-11-8-12-16-23/h7-16,19-20,24-29,31,38-39,41-42H,1,17H2,2-6H3/t19-,20+,24+,25-,26-,27-,28-,29+,31+,32+,33+,34-,35-,36+/m0/s1 3D Structure for NP0039857 (trigonothyrin F) | 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| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C36H42O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 650.7210 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 650.27271 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,4S,5S,6R,7R,8R,9S,10S,11R,13S,15S,16S,17R)-7-(acetyloxy)-5,6,8,9-tetrahydroxy-4,8,17-trimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadecan-16-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,4S,5S,6R,7R,8R,9S,10S,11R,13S,15S,16S,17R)-7-(acetyloxy)-5,6,8,9-tetrahydroxy-4,8,17-trimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadecan-16-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])[C@]1(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])[C@@]3([H])O[C@@]4(O[C@@]3(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])[C@]21O4)C1=C([H])C([H])=C([H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C36H42O11/c1-18(2)34-28(44-30(40)22-13-9-7-10-14-22)20(4)35-24-17-19(3)26(38)33(24,42)31(43-21(5)37)32(6,41)27(39)25(35)29(34)45-36(46-34,47-35)23-15-11-8-12-16-23/h7-16,19-20,24-29,31,38-39,41-42H,1,17H2,2-6H3/t19-,20+,24+,25-,26-,27-,28-,29+,31+,32+,33+,34-,35-,36+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KJVASMRBBPLLNM-NNNWMBJGSA-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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