Showing NP-Card for trigonothyrin E (NP0039856)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:10:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:13:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039856 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trigonothyrin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | trigonothyrin E is found in Trigonostemon thyrsoideum. trigonothyrin E was first documented in 2010 (Zhang, L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0039856 (trigonothyrin E)
Mrv1652306212100103D
92 96 0 0 0 0 999 V2000
-3.2434 -0.4385 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9562 -0.6801 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6710 -1.5629 -2.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7308 -0.2007 -0.2229 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0977 -1.4016 0.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7363 -2.1386 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8483 -1.9367 1.7273 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1485 -3.2328 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2193 -3.7112 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0270 -4.7386 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7661 -5.2939 2.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6956 -4.8278 3.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1141 -3.8009 2.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9929 0.8356 0.9286 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2181 1.0023 1.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1237 0.8799 3.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 0.9989 3.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9004 0.6899 3.7081 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4451 2.2189 0.3897 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6530 3.1831 1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5371 2.8406 -0.7404 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6575 3.3250 -0.1077 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1225 1.7766 -1.8143 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9757 2.2165 -2.8605 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2458 2.4836 -2.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3659 2.1919 -2.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5933 2.6431 -2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3835 1.6067 -4.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 3.4583 -3.6787 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0432 3.4151 -5.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8828 3.5780 -3.6871 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7991 4.6340 -2.6794 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8022 5.7420 -3.0581 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0230 5.7703 -4.4649 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0818 5.3917 -2.2638 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3670 5.3147 -3.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7717 4.0625 -1.5503 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2513 4.1233 -1.3048 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7054 4.8325 -2.9434 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0720 5.9930 -3.7299 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4092 6.1461 -3.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6701 7.3629 -4.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2752 5.3965 -3.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3504 0.4338 -1.1717 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5836 0.6611 -0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5441 -0.3004 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6640 0.0060 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 -1.2949 -1.2270 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5494 0.1050 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0575 -0.8371 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9602 -2.3538 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5755 -2.0574 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2612 -0.9753 -3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 -3.3033 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8562 -5.1091 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3944 -6.0963 3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 -5.2654 4.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9491 -3.4429 3.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7876 0.4558 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9994 1.8777 3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0595 0.0926 3.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3841 1.1251 4.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4316 2.0507 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3109 2.7296 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1275 4.1189 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 3.4415 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1706 2.5525 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0306 1.5406 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 1.3616 -3.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3160 3.0344 -2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3509 3.4484 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0250 1.8017 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7563 2.4732 -5.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1286 3.5167 -5.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5972 4.2248 -5.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4364 6.7271 -2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 4.8427 -4.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2106 6.1597 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5754 6.2719 -3.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3114 4.5399 -3.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2166 5.0777 -2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3592 3.9888 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0294 3.2060 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0614 4.9379 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2864 4.8197 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2834 8.2497 -4.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7485 7.4832 -4.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 7.2469 -5.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5732 -0.2638 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4502 -0.4402 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7907 1.0871 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5960 -0.4022 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
23 68 1 6 0 0 0
11 12 2 0 0 0 0
39 40 1 0 0 0 0
12 13 1 0 0 0 0
32 31 1 6 0 0 0
29 31 1 0 0 0 0
21 23 1 0 0 0 0
4 2 1 0 0 0 0
13 8 2 0 0 0 0
4 5 1 1 0 0 0
23 24 1 0 0 0 0
14 15 1 0 0 0 0
21 38 1 0 0 0 0
19 20 1 0 0 0 0
8 6 1 0 0 0 0
24 25 1 0 0 0 0
24 29 1 0 0 0 0
2 3 1 0 0 0 0
19 21 1 0 0 0 0
2 1 2 3 0 0 0
5 6 1 0 0 0 0
29 39 1 0 0 0 0
6 7 2 0 0 0 0
32 39 1 0 0 0 0
15 16 1 0 0 0 0
32 38 1 0 0 0 0
16 17 1 0 0 0 0
9 10 2 0 0 0 0
16 18 2 0 0 0 0
29 30 1 6 0 0 0
10 11 1 0 0 0 0
44 45 1 0 0 0 0
8 9 1 0 0 0 0
45 46 1 0 0 0 0
19 14 1 0 0 0 0
46 47 1 0 0 0 0
38 37 1 0 0 0 0
46 48 2 0 0 0 0
37 35 1 0 0 0 0
25 26 1 0 0 0 0
35 33 1 0 0 0 0
26 28 2 0 0 0 0
33 32 1 0 0 0 0
26 27 1 0 0 0 0
23 44 1 0 0 0 0
21 22 1 1 0 0 0
33 34 1 0 0 0 0
38 84 1 1 0 0 0
44 4 1 0 0 0 0
40 41 1 0 0 0 0
35 36 1 0 0 0 0
41 42 1 0 0 0 0
4 14 1 0 0 0 0
41 43 2 0 0 0 0
13 58 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
12 57 1 0 0 0 0
19 63 1 6 0 0 0
44 89 1 6 0 0 0
14 59 1 1 0 0 0
24 69 1 6 0 0 0
39 85 1 1 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
35 78 1 1 0 0 0
33 76 1 1 0 0 0
34 77 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
20 64 1 0 0 0 0
20 65 1 0 0 0 0
20 66 1 0 0 0 0
3 51 1 0 0 0 0
3 52 1 0 0 0 0
3 53 1 0 0 0 0
1 49 1 0 0 0 0
1 50 1 0 0 0 0
17 60 1 0 0 0 0
17 61 1 0 0 0 0
17 62 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
47 90 1 0 0 0 0
47 91 1 0 0 0 0
47 92 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
22 67 1 0 0 0 0
42 86 1 0 0 0 0
42 87 1 0 0 0 0
42 88 1 0 0 0 0
M END
3D MOL for NP0039856 (trigonothyrin E)
RDKit 3D
92 96 0 0 0 0 0 0 0 0999 V2000
-3.2434 -0.4385 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9562 -0.6801 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6710 -1.5629 -2.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7308 -0.2007 -0.2229 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0977 -1.4016 0.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7363 -2.1386 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8483 -1.9367 1.7273 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1485 -3.2328 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2193 -3.7112 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0270 -4.7386 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7661 -5.2939 2.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6956 -4.8278 3.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1141 -3.8009 2.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9929 0.8356 0.9286 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2181 1.0023 1.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1237 0.8799 3.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 0.9989 3.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9004 0.6899 3.7081 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4451 2.2189 0.3897 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6530 3.1831 1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5371 2.8406 -0.7404 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6575 3.3250 -0.1077 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1225 1.7766 -1.8143 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9757 2.2165 -2.8605 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2458 2.4836 -2.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3659 2.1919 -2.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5933 2.6431 -2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3835 1.6067 -4.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 3.4583 -3.6787 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0432 3.4151 -5.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8828 3.5780 -3.6871 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7991 4.6340 -2.6794 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8022 5.7420 -3.0581 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0230 5.7703 -4.4649 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0818 5.3917 -2.2638 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3670 5.3147 -3.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7717 4.0625 -1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2513 4.1233 -1.3048 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7054 4.8325 -2.9434 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0720 5.9930 -3.7299 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4092 6.1461 -3.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6701 7.3629 -4.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2752 5.3965 -3.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3504 0.4338 -1.1717 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5836 0.6611 -0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5441 -0.3004 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6640 0.0060 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 -1.2949 -1.2270 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5494 0.1050 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0575 -0.8371 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9602 -2.3538 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5755 -2.0574 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2612 -0.9753 -3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 -3.3033 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8562 -5.1091 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3944 -6.0963 3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 -5.2654 4.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9491 -3.4429 3.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7876 0.4558 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9994 1.8777 3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0595 0.0926 3.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3841 1.1251 4.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4316 2.0507 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3109 2.7296 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1275 4.1189 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 3.4415 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1706 2.5525 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0306 1.5406 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 1.3616 -3.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3160 3.0344 -2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3509 3.4484 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0250 1.8017 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7563 2.4732 -5.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1286 3.5167 -5.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5972 4.2248 -5.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4364 6.7271 -2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 4.8427 -4.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2106 6.1597 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5754 6.2719 -3.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3114 4.5399 -3.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2166 5.0777 -2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3592 3.9888 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0294 3.2060 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0614 4.9379 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2864 4.8197 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2834 8.2497 -4.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7485 7.4832 -4.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 7.2469 -5.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5732 -0.2638 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4502 -0.4402 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7907 1.0871 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5960 -0.4022 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
23 68 1 6
11 12 2 0
39 40 1 0
12 13 1 0
32 31 1 6
29 31 1 0
21 23 1 0
4 2 1 0
13 8 2 0
4 5 1 1
23 24 1 0
14 15 1 0
21 38 1 0
19 20 1 0
8 6 1 0
24 25 1 0
24 29 1 0
2 3 1 0
19 21 1 0
2 1 2 3
5 6 1 0
29 39 1 0
6 7 2 0
32 39 1 0
15 16 1 0
32 38 1 0
16 17 1 0
9 10 2 0
16 18 2 0
29 30 1 6
10 11 1 0
44 45 1 0
8 9 1 0
45 46 1 0
19 14 1 0
46 47 1 0
38 37 1 0
46 48 2 0
37 35 1 0
25 26 1 0
35 33 1 0
26 28 2 0
33 32 1 0
26 27 1 0
23 44 1 0
21 22 1 1
33 34 1 0
38 84 1 1
44 4 1 0
40 41 1 0
35 36 1 0
41 42 1 0
4 14 1 0
41 43 2 0
13 58 1 0
9 54 1 0
10 55 1 0
11 56 1 0
12 57 1 0
19 63 1 6
44 89 1 6
14 59 1 1
24 69 1 6
39 85 1 1
37 82 1 0
37 83 1 0
35 78 1 1
33 76 1 1
34 77 1 0
36 79 1 0
36 80 1 0
36 81 1 0
20 64 1 0
20 65 1 0
20 66 1 0
3 51 1 0
3 52 1 0
3 53 1 0
1 49 1 0
1 50 1 0
17 60 1 0
17 61 1 0
17 62 1 0
30 73 1 0
30 74 1 0
30 75 1 0
47 90 1 0
47 91 1 0
47 92 1 0
27 70 1 0
27 71 1 0
27 72 1 0
22 67 1 0
42 86 1 0
42 87 1 0
42 88 1 0
M END
3D SDF for NP0039856 (trigonothyrin E)
Mrv1652306212100103D
92 96 0 0 0 0 999 V2000
-3.2434 -0.4385 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9562 -0.6801 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6710 -1.5629 -2.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7308 -0.2007 -0.2229 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0977 -1.4016 0.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7363 -2.1386 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8483 -1.9367 1.7273 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1485 -3.2328 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2193 -3.7112 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0270 -4.7386 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7661 -5.2939 2.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6956 -4.8278 3.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1141 -3.8009 2.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9929 0.8356 0.9286 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2181 1.0023 1.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1237 0.8799 3.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 0.9989 3.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9004 0.6899 3.7081 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4451 2.2189 0.3897 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6530 3.1831 1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5371 2.8406 -0.7404 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6575 3.3250 -0.1077 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1225 1.7766 -1.8143 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9757 2.2165 -2.8605 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2458 2.4836 -2.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3659 2.1919 -2.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5933 2.6431 -2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3835 1.6067 -4.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 3.4583 -3.6787 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0432 3.4151 -5.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8828 3.5780 -3.6871 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7991 4.6340 -2.6794 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8022 5.7420 -3.0581 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0230 5.7703 -4.4649 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0818 5.3917 -2.2638 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3670 5.3147 -3.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7717 4.0625 -1.5503 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2513 4.1233 -1.3048 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7054 4.8325 -2.9434 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0720 5.9930 -3.7299 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4092 6.1461 -3.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6701 7.3629 -4.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2752 5.3965 -3.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3504 0.4338 -1.1717 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5836 0.6611 -0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5441 -0.3004 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6640 0.0060 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 -1.2949 -1.2270 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5494 0.1050 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0575 -0.8371 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9602 -2.3538 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5755 -2.0574 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2612 -0.9753 -3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 -3.3033 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8562 -5.1091 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3944 -6.0963 3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 -5.2654 4.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9491 -3.4429 3.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7876 0.4558 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9994 1.8777 3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0595 0.0926 3.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3841 1.1251 4.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4316 2.0507 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3109 2.7296 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1275 4.1189 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 3.4415 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1706 2.5525 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0306 1.5406 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 1.3616 -3.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3160 3.0344 -2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3509 3.4484 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0250 1.8017 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7563 2.4732 -5.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1286 3.5167 -5.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5972 4.2248 -5.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4364 6.7271 -2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 4.8427 -4.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2106 6.1597 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5754 6.2719 -3.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3114 4.5399 -3.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2166 5.0777 -2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3592 3.9888 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0294 3.2060 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0614 4.9379 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2864 4.8197 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2834 8.2497 -4.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7485 7.4832 -4.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 7.2469 -5.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5732 -0.2638 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4502 -0.4402 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7907 1.0871 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5960 -0.4022 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
23 68 1 6 0 0 0
11 12 2 0 0 0 0
39 40 1 0 0 0 0
12 13 1 0 0 0 0
32 31 1 6 0 0 0
29 31 1 0 0 0 0
21 23 1 0 0 0 0
4 2 1 0 0 0 0
13 8 2 0 0 0 0
4 5 1 1 0 0 0
23 24 1 0 0 0 0
14 15 1 0 0 0 0
21 38 1 0 0 0 0
19 20 1 0 0 0 0
8 6 1 0 0 0 0
24 25 1 0 0 0 0
24 29 1 0 0 0 0
2 3 1 0 0 0 0
19 21 1 0 0 0 0
2 1 2 3 0 0 0
5 6 1 0 0 0 0
29 39 1 0 0 0 0
6 7 2 0 0 0 0
32 39 1 0 0 0 0
15 16 1 0 0 0 0
32 38 1 0 0 0 0
16 17 1 0 0 0 0
9 10 2 0 0 0 0
16 18 2 0 0 0 0
29 30 1 6 0 0 0
10 11 1 0 0 0 0
44 45 1 0 0 0 0
8 9 1 0 0 0 0
45 46 1 0 0 0 0
19 14 1 0 0 0 0
46 47 1 0 0 0 0
38 37 1 0 0 0 0
46 48 2 0 0 0 0
37 35 1 0 0 0 0
25 26 1 0 0 0 0
35 33 1 0 0 0 0
26 28 2 0 0 0 0
33 32 1 0 0 0 0
26 27 1 0 0 0 0
23 44 1 0 0 0 0
21 22 1 1 0 0 0
33 34 1 0 0 0 0
38 84 1 1 0 0 0
44 4 1 0 0 0 0
40 41 1 0 0 0 0
35 36 1 0 0 0 0
41 42 1 0 0 0 0
4 14 1 0 0 0 0
41 43 2 0 0 0 0
13 58 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
12 57 1 0 0 0 0
19 63 1 6 0 0 0
44 89 1 6 0 0 0
14 59 1 1 0 0 0
24 69 1 6 0 0 0
39 85 1 1 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
35 78 1 1 0 0 0
33 76 1 1 0 0 0
34 77 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
20 64 1 0 0 0 0
20 65 1 0 0 0 0
20 66 1 0 0 0 0
3 51 1 0 0 0 0
3 52 1 0 0 0 0
3 53 1 0 0 0 0
1 49 1 0 0 0 0
1 50 1 0 0 0 0
17 60 1 0 0 0 0
17 61 1 0 0 0 0
17 62 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
47 90 1 0 0 0 0
47 91 1 0 0 0 0
47 92 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
22 67 1 0 0 0 0
42 86 1 0 0 0 0
42 87 1 0 0 0 0
42 88 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039856
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])[C@@]11O[C@@](C([H])([H])[H])([C@@]1([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]21O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C35H44O13/c1-16(2)34(47-30(41)23-13-11-10-12-14-23)27(43-19(5)36)18(4)33(42)24-15-17(3)26(40)35(24)31(46-22(8)39)32(9,48-35)28(44-20(6)37)25(33)29(34)45-21(7)38/h10-14,17-18,24-29,31,40,42H,1,15H2,2-9H3/t17-,18+,24-,25-,26-,27-,28-,29+,31+,32+,33-,34-,35+/m0/s1
> <INCHI_KEY>
KVIMJUOJUPPRJA-VKDFNBAQSA-N
> <FORMULA>
C35H44O13
> <MOLECULAR_WEIGHT>
672.724
> <EXACT_MASS>
672.278191477
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
92
> <JCHEM_AVERAGE_POLARIZABILITY>
68.40034741864062
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-8,10,12,15-tetrakis(acetyloxy)-2,6-dihydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0^{1,5}.0^{6,11}]pentadecan-9-yl benzoate
> <ALOGPS_LOGP>
2.93
> <JCHEM_LOGP>
2.071820595000001
> <ALOGPS_LOGS>
-4.07
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.06760049428403
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.449826705487247
> <JCHEM_PKA_STRONGEST_BASIC>
-3.31556252996527
> <JCHEM_POLAR_SURFACE_AREA>
181.18999999999997
> <JCHEM_REFRACTIVITY>
162.8251
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.70e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-8,10,12,15-tetrakis(acetyloxy)-2,6-dihydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0^{1,5}.0^{6,11}]pentadecan-9-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039856 (trigonothyrin E)
RDKit 3D
92 96 0 0 0 0 0 0 0 0999 V2000
-3.2434 -0.4385 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9562 -0.6801 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6710 -1.5629 -2.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7308 -0.2007 -0.2229 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0977 -1.4016 0.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7363 -2.1386 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8483 -1.9367 1.7273 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1485 -3.2328 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2193 -3.7112 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0270 -4.7386 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7661 -5.2939 2.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6956 -4.8278 3.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1141 -3.8009 2.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9929 0.8356 0.9286 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2181 1.0023 1.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1237 0.8799 3.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 0.9989 3.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9004 0.6899 3.7081 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4451 2.2189 0.3897 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6530 3.1831 1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5371 2.8406 -0.7404 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6575 3.3250 -0.1077 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1225 1.7766 -1.8143 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9757 2.2165 -2.8605 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2458 2.4836 -2.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3659 2.1919 -2.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5933 2.6431 -2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3835 1.6067 -4.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 3.4583 -3.6787 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0432 3.4151 -5.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8828 3.5780 -3.6871 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7991 4.6340 -2.6794 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8022 5.7420 -3.0581 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0230 5.7703 -4.4649 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0818 5.3917 -2.2638 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3670 5.3147 -3.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7717 4.0625 -1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2513 4.1233 -1.3048 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7054 4.8325 -2.9434 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0720 5.9930 -3.7299 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4092 6.1461 -3.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6701 7.3629 -4.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2752 5.3965 -3.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3504 0.4338 -1.1717 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5836 0.6611 -0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5441 -0.3004 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6640 0.0060 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 -1.2949 -1.2270 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5494 0.1050 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0575 -0.8371 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9602 -2.3538 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5755 -2.0574 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2612 -0.9753 -3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 -3.3033 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8562 -5.1091 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3944 -6.0963 3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 -5.2654 4.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9491 -3.4429 3.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7876 0.4558 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9994 1.8777 3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0595 0.0926 3.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3841 1.1251 4.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4316 2.0507 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3109 2.7296 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1275 4.1189 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 3.4415 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1706 2.5525 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0306 1.5406 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 1.3616 -3.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3160 3.0344 -2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3509 3.4484 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0250 1.8017 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7563 2.4732 -5.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1286 3.5167 -5.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5972 4.2248 -5.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4364 6.7271 -2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 4.8427 -4.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2106 6.1597 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5754 6.2719 -3.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3114 4.5399 -3.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2166 5.0777 -2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3592 3.9888 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0294 3.2060 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0614 4.9379 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2864 4.8197 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2834 8.2497 -4.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7485 7.4832 -4.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 7.2469 -5.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5732 -0.2638 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4502 -0.4402 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7907 1.0871 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5960 -0.4022 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
23 68 1 6
11 12 2 0
39 40 1 0
12 13 1 0
32 31 1 6
29 31 1 0
21 23 1 0
4 2 1 0
13 8 2 0
4 5 1 1
23 24 1 0
14 15 1 0
21 38 1 0
19 20 1 0
8 6 1 0
24 25 1 0
24 29 1 0
2 3 1 0
19 21 1 0
2 1 2 3
5 6 1 0
29 39 1 0
6 7 2 0
32 39 1 0
15 16 1 0
32 38 1 0
16 17 1 0
9 10 2 0
16 18 2 0
29 30 1 6
10 11 1 0
44 45 1 0
8 9 1 0
45 46 1 0
19 14 1 0
46 47 1 0
38 37 1 0
46 48 2 0
37 35 1 0
25 26 1 0
35 33 1 0
26 28 2 0
33 32 1 0
26 27 1 0
23 44 1 0
21 22 1 1
33 34 1 0
38 84 1 1
44 4 1 0
40 41 1 0
35 36 1 0
41 42 1 0
4 14 1 0
41 43 2 0
13 58 1 0
9 54 1 0
10 55 1 0
11 56 1 0
12 57 1 0
19 63 1 6
44 89 1 6
14 59 1 1
24 69 1 6
39 85 1 1
37 82 1 0
37 83 1 0
35 78 1 1
33 76 1 1
34 77 1 0
36 79 1 0
36 80 1 0
36 81 1 0
20 64 1 0
20 65 1 0
20 66 1 0
3 51 1 0
3 52 1 0
3 53 1 0
1 49 1 0
1 50 1 0
17 60 1 0
17 61 1 0
17 62 1 0
30 73 1 0
30 74 1 0
30 75 1 0
47 90 1 0
47 91 1 0
47 92 1 0
27 70 1 0
27 71 1 0
27 72 1 0
22 67 1 0
42 86 1 0
42 87 1 0
42 88 1 0
M END
PDB for NP0039856 (trigonothyrin E)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 -3.243 -0.439 -0.734 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.956 -0.680 -1.047 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.671 -1.563 -2.243 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.731 -0.201 -0.223 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.098 -1.402 0.334 0.00 0.00 O+0 HETATM 6 C UNK 0 -0.736 -2.139 1.272 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.848 -1.937 1.727 0.00 0.00 O+0 HETATM 8 C UNK 0 0.149 -3.233 1.744 0.00 0.00 C+0 HETATM 9 C UNK 0 1.219 -3.711 0.978 0.00 0.00 C+0 HETATM 10 C UNK 0 2.027 -4.739 1.470 0.00 0.00 C+0 HETATM 11 C UNK 0 1.766 -5.294 2.723 0.00 0.00 C+0 HETATM 12 C UNK 0 0.696 -4.828 3.486 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.114 -3.801 2.997 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.993 0.836 0.929 0.00 0.00 C+0 HETATM 15 O UNK 0 0.218 1.002 1.720 0.00 0.00 O+0 HETATM 16 C UNK 0 0.124 0.880 3.071 0.00 0.00 C+0 HETATM 17 C UNK 0 1.485 0.999 3.686 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.900 0.690 3.708 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.445 2.219 0.390 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.653 3.183 1.578 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.537 2.841 -0.740 0.00 0.00 C+0 HETATM 22 O UNK 0 0.658 3.325 -0.108 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.123 1.777 -1.814 0.00 0.00 C+0 HETATM 24 C UNK 0 0.976 2.216 -2.861 0.00 0.00 C+0 HETATM 25 O UNK 0 2.246 2.484 -2.230 0.00 0.00 O+0 HETATM 26 C UNK 0 3.366 2.192 -2.947 0.00 0.00 C+0 HETATM 27 C UNK 0 4.593 2.643 -2.216 0.00 0.00 C+0 HETATM 28 O UNK 0 3.384 1.607 -4.020 0.00 0.00 O+0 HETATM 29 C UNK 0 0.568 3.458 -3.679 0.00 0.00 C+0 HETATM 30 C UNK 0 1.043 3.415 -5.129 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.883 3.578 -3.687 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.799 4.634 -2.679 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.802 5.742 -3.058 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.023 5.770 -4.465 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.082 5.392 -2.264 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.367 5.315 -3.075 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.772 4.063 -1.550 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.251 4.123 -1.305 0.00 0.00 C+0 HETATM 39 C UNK 0 0.705 4.832 -2.943 0.00 0.00 C+0 HETATM 40 O UNK 0 1.072 5.993 -3.730 0.00 0.00 O+0 HETATM 41 C UNK 0 2.409 6.146 -3.930 0.00 0.00 C+0 HETATM 42 C UNK 0 2.670 7.363 -4.762 0.00 0.00 C+0 HETATM 43 O UNK 0 3.275 5.396 -3.501 0.00 0.00 O+0 HETATM 44 C UNK 0 0.350 0.434 -1.172 0.00 0.00 C+0 HETATM 45 O UNK 0 1.584 0.661 -0.434 0.00 0.00 O+0 HETATM 46 C UNK 0 2.544 -0.300 -0.518 0.00 0.00 C+0 HETATM 47 C UNK 0 3.664 0.006 0.428 0.00 0.00 C+0 HETATM 48 O UNK 0 2.501 -1.295 -1.227 0.00 0.00 O+0 HETATM 49 H UNK 0 -3.549 0.105 0.154 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.058 -0.837 -1.335 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.960 -2.354 -1.984 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.575 -2.057 -2.615 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.261 -0.975 -3.070 0.00 0.00 H+0 HETATM 54 H UNK 0 1.429 -3.303 -0.008 0.00 0.00 H+0 HETATM 55 H UNK 0 2.856 -5.109 0.872 0.00 0.00 H+0 HETATM 56 H UNK 0 2.394 -6.096 3.103 0.00 0.00 H+0 HETATM 57 H UNK 0 0.489 -5.265 4.459 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.949 -3.443 3.597 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.788 0.456 1.578 0.00 0.00 H+0 HETATM 60 H UNK 0 1.999 1.878 3.288 0.00 0.00 H+0 HETATM 61 H UNK 0 2.059 0.093 3.482 0.00 0.00 H+0 HETATM 62 H UNK 0 1.384 1.125 4.767 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.432 2.051 -0.050 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.311 2.730 2.328 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.127 4.119 1.273 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.710 3.442 2.069 0.00 0.00 H+0 HETATM 67 H UNK 0 1.171 2.553 0.204 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.031 1.541 -2.385 0.00 0.00 H+0 HETATM 69 H UNK 0 1.078 1.362 -3.543 0.00 0.00 H+0 HETATM 70 H UNK 0 5.316 3.034 -2.937 0.00 0.00 H+0 HETATM 71 H UNK 0 4.351 3.448 -1.517 0.00 0.00 H+0 HETATM 72 H UNK 0 5.025 1.802 -1.671 0.00 0.00 H+0 HETATM 73 H UNK 0 0.756 2.473 -5.609 0.00 0.00 H+0 HETATM 74 H UNK 0 2.129 3.517 -5.203 0.00 0.00 H+0 HETATM 75 H UNK 0 0.597 4.225 -5.718 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.436 6.727 -2.748 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.948 4.843 -4.766 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.211 6.160 -1.489 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.575 6.272 -3.564 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.311 4.540 -3.847 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.217 5.078 -2.426 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.359 3.989 -0.631 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.029 3.206 -2.185 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.061 4.938 -0.589 0.00 0.00 H+0 HETATM 85 H UNK 0 1.286 4.820 -2.015 0.00 0.00 H+0 HETATM 86 H UNK 0 2.283 8.250 -4.254 0.00 0.00 H+0 HETATM 87 H UNK 0 3.749 7.483 -4.900 0.00 0.00 H+0 HETATM 88 H UNK 0 2.203 7.247 -5.744 0.00 0.00 H+0 HETATM 89 H UNK 0 0.573 -0.264 -1.987 0.00 0.00 H+0 HETATM 90 H UNK 0 3.450 -0.440 1.401 0.00 0.00 H+0 HETATM 91 H UNK 0 3.791 1.087 0.533 0.00 0.00 H+0 HETATM 92 H UNK 0 4.596 -0.402 0.028 0.00 0.00 H+0 CONECT 1 2 49 50 CONECT 2 4 3 1 CONECT 3 2 51 52 53 CONECT 4 2 5 44 14 CONECT 5 4 6 CONECT 6 8 5 7 CONECT 7 6 CONECT 8 13 6 9 CONECT 9 10 8 54 CONECT 10 9 11 55 CONECT 11 12 10 56 CONECT 12 11 13 57 CONECT 13 12 8 58 CONECT 14 15 19 4 59 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 60 61 62 CONECT 18 16 CONECT 19 20 21 14 63 CONECT 20 19 64 65 66 CONECT 21 23 38 19 22 CONECT 22 21 67 CONECT 23 68 21 24 44 CONECT 24 23 25 29 69 CONECT 25 24 26 CONECT 26 25 28 27 CONECT 27 26 70 71 72 CONECT 28 26 CONECT 29 31 24 39 30 CONECT 30 29 73 74 75 CONECT 31 32 29 CONECT 32 31 39 38 33 CONECT 33 35 32 34 76 CONECT 34 33 77 CONECT 35 37 33 36 78 CONECT 36 35 79 80 81 CONECT 37 38 35 82 83 CONECT 38 21 32 37 84 CONECT 39 40 29 32 85 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 86 87 88 CONECT 43 41 CONECT 44 45 23 4 89 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 90 91 92 CONECT 48 46 CONECT 49 1 CONECT 50 1 CONECT 51 3 CONECT 52 3 CONECT 53 3 CONECT 54 9 CONECT 55 10 CONECT 56 11 CONECT 57 12 CONECT 58 13 CONECT 59 14 CONECT 60 17 CONECT 61 17 CONECT 62 17 CONECT 63 19 CONECT 64 20 CONECT 65 20 CONECT 66 20 CONECT 67 22 CONECT 68 23 CONECT 69 24 CONECT 70 27 CONECT 71 27 CONECT 72 27 CONECT 73 30 CONECT 74 30 CONECT 75 30 CONECT 76 33 CONECT 77 34 CONECT 78 35 CONECT 79 36 CONECT 80 36 CONECT 81 36 CONECT 82 37 CONECT 83 37 CONECT 84 38 CONECT 85 39 CONECT 86 42 CONECT 87 42 CONECT 88 42 CONECT 89 44 CONECT 90 47 CONECT 91 47 CONECT 92 47 MASTER 0 0 0 0 0 0 0 0 92 0 192 0 END SMILES for NP0039856 (trigonothyrin E)[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])[C@@]11O[C@@](C([H])([H])[H])([C@@]1([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]21O[H] INCHI for NP0039856 (trigonothyrin E)InChI=1S/C35H44O13/c1-16(2)34(47-30(41)23-13-11-10-12-14-23)27(43-19(5)36)18(4)33(42)24-15-17(3)26(40)35(24)31(46-22(8)39)32(9,48-35)28(44-20(6)37)25(33)29(34)45-21(7)38/h10-14,17-18,24-29,31,40,42H,1,15H2,2-9H3/t17-,18+,24-,25-,26-,27-,28-,29+,31+,32+,33-,34-,35+/m0/s1 3D Structure for NP0039856 (trigonothyrin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C35H44O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 672.7240 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 672.27819 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-8,10,12,15-tetrakis(acetyloxy)-2,6-dihydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0^{1,5}.0^{6,11}]pentadecan-9-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-8,10,12,15-tetrakis(acetyloxy)-2,6-dihydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0^{1,5}.0^{6,11}]pentadecan-9-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@@]11O[C@@](C([H])([H])[H])([C@@]1([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]21O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C35H44O13/c1-16(2)34(47-30(41)23-13-11-10-12-14-23)27(43-19(5)36)18(4)33(42)24-15-17(3)26(40)35(24)31(46-22(8)39)32(9,48-35)28(44-20(6)37)25(33)29(34)45-21(7)38/h10-14,17-18,24-29,31,40,42H,1,15H2,2-9H3/t17-,18+,24-,25-,26-,27-,28-,29+,31+,32+,33-,34-,35+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KVIMJUOJUPPRJA-VKDFNBAQSA-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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