Showing NP-Card for trigonothyrin G (NP0039858)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:10:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:13:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039858 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trigonothyrin G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | trigonothyrin G is found in Trigonostemon thyrsoideum. trigonothyrin G was first documented in 2010 (Zhang, L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0039858 (trigonothyrin G)
Mrv1652306212100103D
80 85 0 0 0 0 999 V2000
0.4575 2.4313 3.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 1.8139 2.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9075 2.1524 3.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0695 0.7693 1.9230 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3701 0.6629 1.8394 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6273 -0.7234 1.9604 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0266 -0.9387 2.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 -1.2522 2.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5197 -0.6598 2.3369 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9200 -1.5316 1.1344 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2046 -2.9795 1.6138 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0189 -3.7517 1.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2496 -3.7342 0.7553 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6462 -5.0399 1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4574 -2.9439 0.7076 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 -4.0889 -0.7007 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0683 -4.4615 -1.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1459 -2.9761 -1.5466 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0412 -1.8604 -1.6661 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7756 -3.5106 -2.9774 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7229 -3.1246 -3.9813 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5997 -4.0834 -4.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4879 -3.5666 -5.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6738 -5.2054 -3.8830 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5408 -2.8546 -3.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 -2.9069 -4.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0933 -2.3531 -2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2203 -2.5286 -0.9491 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2027 -1.3345 0.0650 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5129 -1.4016 0.7095 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0299 0.1191 -0.5683 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2945 0.6999 -1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5701 1.1120 0.4927 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2243 2.4807 0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1035 3.1778 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1573 2.7557 -1.0252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6086 4.5636 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5771 5.0385 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9964 6.3498 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 7.1915 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9446 6.7266 -1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3673 5.4165 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5207 2.2216 3.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1614 3.1708 4.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5028 1.2544 3.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2814 2.6324 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0928 2.8424 3.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2367 -2.0057 2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1525 -0.4486 3.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7766 -0.5281 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 -0.6726 3.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8652 -1.1328 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6472 -2.8982 2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5638 -3.2413 2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4672 -5.5507 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8037 -5.7345 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0139 -4.8269 2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9976 -3.3711 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1776 -4.9737 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8554 -5.1061 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8971 -2.2300 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5934 -4.5940 -2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 -3.2344 -6.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1477 -4.3695 -5.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1001 -2.7457 -5.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2401 -3.9434 -4.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 -2.3506 -5.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1610 -2.4706 -4.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0954 -1.9471 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 -3.3913 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7187 0.0732 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1079 1.6993 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6134 0.1141 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 0.7775 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6640 1.0153 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1836 4.3992 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9168 6.7140 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5650 8.2118 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5370 7.3832 -2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2904 5.0624 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
10 9 1 0 0 0 0
4 2 1 1 0 0 0
13 16 1 0 0 0 0
4 5 1 0 0 0 0
18 16 1 0 0 0 0
33 34 1 0 0 0 0
18 28 1 0 0 0 0
31 32 1 0 0 0 0
9 4 1 0 0 0 0
11 12 1 0 0 0 0
4 33 1 0 0 0 0
2 3 1 0 0 0 0
6 7 1 1 0 0 0
2 1 2 3 0 0 0
5 6 1 0 0 0 0
6 8 1 0 0 0 0
31 29 1 0 0 0 0
34 35 1 0 0 0 0
29 10 1 0 0 0 0
35 37 1 0 0 0 0
28 27 1 0 0 0 0
35 36 2 0 0 0 0
27 25 2 0 0 0 0
13 14 1 0 0 0 0
25 20 1 0 0 0 0
9 8 1 0 0 0 0
20 18 1 0 0 0 0
29 30 1 1 0 0 0
28 70 1 1 0 0 0
20 21 1 0 0 0 0
13 15 1 6 0 0 0
10 11 1 0 0 0 0
37 38 2 0 0 0 0
25 26 1 0 0 0 0
38 39 1 0 0 0 0
29 28 1 0 0 0 0
39 40 2 0 0 0 0
10 52 1 6 0 0 0
40 41 1 0 0 0 0
31 33 1 0 0 0 0
41 42 2 0 0 0 0
42 37 1 0 0 0 0
16 17 1 0 0 0 0
21 22 1 0 0 0 0
11 13 1 0 0 0 0
22 23 1 0 0 0 0
18 19 1 6 0 0 0
22 24 2 0 0 0 0
6 30 1 0 0 0 0
7 48 1 0 0 0 0
7 49 1 0 0 0 0
7 50 1 0 0 0 0
31 71 1 6 0 0 0
9 51 1 1 0 0 0
33 75 1 1 0 0 0
11 53 1 1 0 0 0
16 59 1 1 0 0 0
27 69 1 0 0 0 0
20 62 1 1 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
17 60 1 0 0 0 0
19 61 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
12 54 1 0 0 0 0
3 45 1 0 0 0 0
3 46 1 0 0 0 0
3 47 1 0 0 0 0
1 43 1 0 0 0 0
1 44 1 0 0 0 0
14 55 1 0 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
15 58 1 0 0 0 0
38 76 1 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
41 79 1 0 0 0 0
42 80 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
M END
3D MOL for NP0039858 (trigonothyrin G)
RDKit 3D
80 85 0 0 0 0 0 0 0 0999 V2000
0.4575 2.4313 3.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 1.8139 2.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9075 2.1524 3.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0695 0.7693 1.9230 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3701 0.6629 1.8394 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6273 -0.7234 1.9604 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0266 -0.9387 2.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 -1.2522 2.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5197 -0.6598 2.3369 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9200 -1.5316 1.1344 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2046 -2.9795 1.6138 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0189 -3.7517 1.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2496 -3.7342 0.7553 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6462 -5.0399 1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4574 -2.9439 0.7076 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 -4.0889 -0.7007 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0683 -4.4615 -1.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1459 -2.9761 -1.5466 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0412 -1.8604 -1.6661 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7756 -3.5106 -2.9774 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7229 -3.1246 -3.9813 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5997 -4.0834 -4.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4879 -3.5666 -5.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6738 -5.2054 -3.8830 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5408 -2.8546 -3.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 -2.9069 -4.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0933 -2.3531 -2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2203 -2.5286 -0.9491 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2027 -1.3345 0.0650 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5129 -1.4016 0.7095 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0299 0.1191 -0.5683 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2945 0.6999 -1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5701 1.1120 0.4927 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2243 2.4807 0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1035 3.1778 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1573 2.7557 -1.0252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6086 4.5636 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5771 5.0385 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9964 6.3498 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 7.1915 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9446 6.7266 -1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3673 5.4165 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5207 2.2216 3.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1614 3.1708 4.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5028 1.2544 3.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2814 2.6324 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0928 2.8424 3.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2367 -2.0057 2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1525 -0.4486 3.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7766 -0.5281 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 -0.6726 3.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8652 -1.1328 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6472 -2.8982 2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5638 -3.2413 2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4672 -5.5507 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8037 -5.7345 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0139 -4.8269 2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9976 -3.3711 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1776 -4.9737 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8554 -5.1061 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8971 -2.2300 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5934 -4.5940 -2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 -3.2344 -6.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1477 -4.3695 -5.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1001 -2.7457 -5.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2401 -3.9434 -4.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 -2.3506 -5.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1610 -2.4706 -4.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0954 -1.9471 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 -3.3913 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7187 0.0732 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1079 1.6993 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6134 0.1141 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 0.7775 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6640 1.0153 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1836 4.3992 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9168 6.7140 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5650 8.2118 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5370 7.3832 -2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2904 5.0624 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
10 9 1 0
4 2 1 1
13 16 1 0
4 5 1 0
18 16 1 0
33 34 1 0
18 28 1 0
31 32 1 0
9 4 1 0
11 12 1 0
4 33 1 0
2 3 1 0
6 7 1 1
2 1 2 3
5 6 1 0
6 8 1 0
31 29 1 0
34 35 1 0
29 10 1 0
35 37 1 0
28 27 1 0
35 36 2 0
27 25 2 0
13 14 1 0
25 20 1 0
9 8 1 0
20 18 1 0
29 30 1 1
28 70 1 1
20 21 1 0
13 15 1 6
10 11 1 0
37 38 2 0
25 26 1 0
38 39 1 0
29 28 1 0
39 40 2 0
10 52 1 6
40 41 1 0
31 33 1 0
41 42 2 0
42 37 1 0
16 17 1 0
21 22 1 0
11 13 1 0
22 23 1 0
18 19 1 6
22 24 2 0
6 30 1 0
7 48 1 0
7 49 1 0
7 50 1 0
31 71 1 6
9 51 1 1
33 75 1 1
11 53 1 1
16 59 1 1
27 69 1 0
20 62 1 1
26 66 1 0
26 67 1 0
26 68 1 0
17 60 1 0
19 61 1 0
32 72 1 0
32 73 1 0
32 74 1 0
12 54 1 0
3 45 1 0
3 46 1 0
3 47 1 0
1 43 1 0
1 44 1 0
14 55 1 0
14 56 1 0
14 57 1 0
15 58 1 0
38 76 1 0
39 77 1 0
40 78 1 0
41 79 1 0
42 80 1 0
23 63 1 0
23 64 1 0
23 65 1 0
M END
3D SDF for NP0039858 (trigonothyrin G)
Mrv1652306212100103D
80 85 0 0 0 0 999 V2000
0.4575 2.4313 3.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 1.8139 2.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9075 2.1524 3.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0695 0.7693 1.9230 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3701 0.6629 1.8394 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6273 -0.7234 1.9604 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0266 -0.9387 2.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 -1.2522 2.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5197 -0.6598 2.3369 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9200 -1.5316 1.1344 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2046 -2.9795 1.6138 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0189 -3.7517 1.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2496 -3.7342 0.7553 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6462 -5.0399 1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4574 -2.9439 0.7076 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 -4.0889 -0.7007 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0683 -4.4615 -1.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1459 -2.9761 -1.5466 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0412 -1.8604 -1.6661 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7756 -3.5106 -2.9774 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7229 -3.1246 -3.9813 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5997 -4.0834 -4.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4879 -3.5666 -5.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6738 -5.2054 -3.8830 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5408 -2.8546 -3.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 -2.9069 -4.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0933 -2.3531 -2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2203 -2.5286 -0.9491 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2027 -1.3345 0.0650 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5129 -1.4016 0.7095 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0299 0.1191 -0.5683 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2945 0.6999 -1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5701 1.1120 0.4927 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2243 2.4807 0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1035 3.1778 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1573 2.7557 -1.0252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6086 4.5636 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5771 5.0385 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9964 6.3498 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 7.1915 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9446 6.7266 -1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3673 5.4165 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5207 2.2216 3.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1614 3.1708 4.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5028 1.2544 3.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2814 2.6324 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0928 2.8424 3.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2367 -2.0057 2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1525 -0.4486 3.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7766 -0.5281 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 -0.6726 3.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8652 -1.1328 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6472 -2.8982 2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5638 -3.2413 2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4672 -5.5507 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8037 -5.7345 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0139 -4.8269 2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9976 -3.3711 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1776 -4.9737 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8554 -5.1061 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8971 -2.2300 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5934 -4.5940 -2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 -3.2344 -6.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1477 -4.3695 -5.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1001 -2.7457 -5.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2401 -3.9434 -4.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 -2.3506 -5.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1610 -2.4706 -4.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0954 -1.9471 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 -3.3913 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7187 0.0732 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1079 1.6993 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6134 0.1141 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 0.7775 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6640 1.0153 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1836 4.3992 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9168 6.7140 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5650 8.2118 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5370 7.3832 -2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2904 5.0624 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
10 9 1 0 0 0 0
4 2 1 1 0 0 0
13 16 1 0 0 0 0
4 5 1 0 0 0 0
18 16 1 0 0 0 0
33 34 1 0 0 0 0
18 28 1 0 0 0 0
31 32 1 0 0 0 0
9 4 1 0 0 0 0
11 12 1 0 0 0 0
4 33 1 0 0 0 0
2 3 1 0 0 0 0
6 7 1 1 0 0 0
2 1 2 3 0 0 0
5 6 1 0 0 0 0
6 8 1 0 0 0 0
31 29 1 0 0 0 0
34 35 1 0 0 0 0
29 10 1 0 0 0 0
35 37 1 0 0 0 0
28 27 1 0 0 0 0
35 36 2 0 0 0 0
27 25 2 0 0 0 0
13 14 1 0 0 0 0
25 20 1 0 0 0 0
9 8 1 0 0 0 0
20 18 1 0 0 0 0
29 30 1 1 0 0 0
28 70 1 1 0 0 0
20 21 1 0 0 0 0
13 15 1 6 0 0 0
10 11 1 0 0 0 0
37 38 2 0 0 0 0
25 26 1 0 0 0 0
38 39 1 0 0 0 0
29 28 1 0 0 0 0
39 40 2 0 0 0 0
10 52 1 6 0 0 0
40 41 1 0 0 0 0
31 33 1 0 0 0 0
41 42 2 0 0 0 0
42 37 1 0 0 0 0
16 17 1 0 0 0 0
21 22 1 0 0 0 0
11 13 1 0 0 0 0
22 23 1 0 0 0 0
18 19 1 6 0 0 0
22 24 2 0 0 0 0
6 30 1 0 0 0 0
7 48 1 0 0 0 0
7 49 1 0 0 0 0
7 50 1 0 0 0 0
31 71 1 6 0 0 0
9 51 1 1 0 0 0
33 75 1 1 0 0 0
11 53 1 1 0 0 0
16 59 1 1 0 0 0
27 69 1 0 0 0 0
20 62 1 1 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
17 60 1 0 0 0 0
19 61 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
12 54 1 0 0 0 0
3 45 1 0 0 0 0
3 46 1 0 0 0 0
3 47 1 0 0 0 0
1 43 1 0 0 0 0
1 44 1 0 0 0 0
14 55 1 0 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
15 58 1 0 0 0 0
38 76 1 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
41 79 1 0 0 0 0
42 80 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039858
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])[C@@]2([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@]2(O4)[C@]2([H])C([H])=C(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(O[H])[C@]([H])(O[H])[C@@]1(O[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C31H38O11/c1-14(2)30-23(39-25(34)18-11-9-8-10-12-18)16(4)31-19-13-15(3)22(38-17(5)32)29(19,37)26(35)27(6,36)21(33)20(31)24(30)40-28(7,41-30)42-31/h8-13,16,19-24,26,33,35-37H,1H2,2-7H3/t16-,19-,20+,21+,22+,23+,24-,26-,27-,28-,29-,30+,31+/m1/s1
> <INCHI_KEY>
FXKHDWHXSDKVTN-CCHHGDSSSA-N
> <FORMULA>
C31H38O11
> <MOLECULAR_WEIGHT>
586.634
> <EXACT_MASS>
586.241412044
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
60.48819767265625
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,5S,6S,7R,8R,9S,10S,11R,13S,15S,16S,17R)-5-(acetyloxy)-6,7,8,9-tetrahydroxy-4,8,13,17-tetramethyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadec-3-en-16-yl benzoate
> <ALOGPS_LOGP>
1.90
> <JCHEM_LOGP>
1.808939111333336
> <ALOGPS_LOGS>
-2.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.056777750305365
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.15379327840105
> <JCHEM_PKA_STRONGEST_BASIC>
-3.438303642024918
> <JCHEM_POLAR_SURFACE_AREA>
161.20999999999998
> <JCHEM_REFRACTIVITY>
145.05819999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.56e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6S,7R,8R,9S,10S,11R,13S,15S,16S,17R)-5-(acetyloxy)-6,7,8,9-tetrahydroxy-4,8,13,17-tetramethyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadec-3-en-16-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039858 (trigonothyrin G)
RDKit 3D
80 85 0 0 0 0 0 0 0 0999 V2000
0.4575 2.4313 3.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 1.8139 2.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9075 2.1524 3.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0695 0.7693 1.9230 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3701 0.6629 1.8394 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6273 -0.7234 1.9604 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0266 -0.9387 2.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 -1.2522 2.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5197 -0.6598 2.3369 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9200 -1.5316 1.1344 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2046 -2.9795 1.6138 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0189 -3.7517 1.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2496 -3.7342 0.7553 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6462 -5.0399 1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4574 -2.9439 0.7076 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 -4.0889 -0.7007 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0683 -4.4615 -1.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1459 -2.9761 -1.5466 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0412 -1.8604 -1.6661 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7756 -3.5106 -2.9774 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7229 -3.1246 -3.9813 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5997 -4.0834 -4.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4879 -3.5666 -5.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6738 -5.2054 -3.8830 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5408 -2.8546 -3.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 -2.9069 -4.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0933 -2.3531 -2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2203 -2.5286 -0.9491 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2027 -1.3345 0.0650 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5129 -1.4016 0.7095 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0299 0.1191 -0.5683 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2945 0.6999 -1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5701 1.1120 0.4927 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2243 2.4807 0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1035 3.1778 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1573 2.7557 -1.0252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6086 4.5636 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5771 5.0385 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9964 6.3498 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 7.1915 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9446 6.7266 -1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3673 5.4165 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5207 2.2216 3.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1614 3.1708 4.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5028 1.2544 3.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2814 2.6324 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0928 2.8424 3.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2367 -2.0057 2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1525 -0.4486 3.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7766 -0.5281 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 -0.6726 3.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8652 -1.1328 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6472 -2.8982 2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5638 -3.2413 2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4672 -5.5507 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8037 -5.7345 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0139 -4.8269 2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9976 -3.3711 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1776 -4.9737 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8554 -5.1061 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8971 -2.2300 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5934 -4.5940 -2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 -3.2344 -6.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1477 -4.3695 -5.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1001 -2.7457 -5.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2401 -3.9434 -4.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 -2.3506 -5.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1610 -2.4706 -4.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0954 -1.9471 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 -3.3913 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7187 0.0732 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1079 1.6993 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6134 0.1141 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 0.7775 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6640 1.0153 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1836 4.3992 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9168 6.7140 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5650 8.2118 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5370 7.3832 -2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2904 5.0624 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
10 9 1 0
4 2 1 1
13 16 1 0
4 5 1 0
18 16 1 0
33 34 1 0
18 28 1 0
31 32 1 0
9 4 1 0
11 12 1 0
4 33 1 0
2 3 1 0
6 7 1 1
2 1 2 3
5 6 1 0
6 8 1 0
31 29 1 0
34 35 1 0
29 10 1 0
35 37 1 0
28 27 1 0
35 36 2 0
27 25 2 0
13 14 1 0
25 20 1 0
9 8 1 0
20 18 1 0
29 30 1 1
28 70 1 1
20 21 1 0
13 15 1 6
10 11 1 0
37 38 2 0
25 26 1 0
38 39 1 0
29 28 1 0
39 40 2 0
10 52 1 6
40 41 1 0
31 33 1 0
41 42 2 0
42 37 1 0
16 17 1 0
21 22 1 0
11 13 1 0
22 23 1 0
18 19 1 6
22 24 2 0
6 30 1 0
7 48 1 0
7 49 1 0
7 50 1 0
31 71 1 6
9 51 1 1
33 75 1 1
11 53 1 1
16 59 1 1
27 69 1 0
20 62 1 1
26 66 1 0
26 67 1 0
26 68 1 0
17 60 1 0
19 61 1 0
32 72 1 0
32 73 1 0
32 74 1 0
12 54 1 0
3 45 1 0
3 46 1 0
3 47 1 0
1 43 1 0
1 44 1 0
14 55 1 0
14 56 1 0
14 57 1 0
15 58 1 0
38 76 1 0
39 77 1 0
40 78 1 0
41 79 1 0
42 80 1 0
23 63 1 0
23 64 1 0
23 65 1 0
M END
PDB for NP0039858 (trigonothyrin G)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 0.458 2.431 3.772 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.443 1.814 2.985 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.908 2.152 3.121 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.070 0.769 1.923 0.00 0.00 C+0 HETATM 5 O UNK 0 1.370 0.663 1.839 0.00 0.00 O+0 HETATM 6 C UNK 0 1.627 -0.723 1.960 0.00 0.00 C+0 HETATM 7 C UNK 0 3.027 -0.939 2.500 0.00 0.00 C+0 HETATM 8 O UNK 0 0.673 -1.252 2.870 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.520 -0.660 2.337 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.920 -1.532 1.134 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.205 -2.979 1.614 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.019 -3.752 1.767 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.250 -3.734 0.755 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.646 -5.040 1.481 0.00 0.00 C+0 HETATM 15 O UNK 0 -3.457 -2.944 0.708 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.827 -4.089 -0.701 0.00 0.00 C+0 HETATM 17 O UNK 0 -3.068 -4.462 -1.360 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.146 -2.976 -1.547 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.041 -1.860 -1.666 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.776 -3.511 -2.977 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.723 -3.125 -3.981 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.600 -4.083 -4.368 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.488 -3.567 -5.457 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.674 -5.205 -3.883 0.00 0.00 O+0 HETATM 25 C UNK 0 0.541 -2.855 -3.273 0.00 0.00 C+0 HETATM 26 C UNK 0 1.157 -2.907 -4.626 0.00 0.00 C+0 HETATM 27 C UNK 0 1.093 -2.353 -2.164 0.00 0.00 C+0 HETATM 28 C UNK 0 0.220 -2.529 -0.949 0.00 0.00 C+0 HETATM 29 C UNK 0 0.203 -1.335 0.065 0.00 0.00 C+0 HETATM 30 O UNK 0 1.513 -1.402 0.710 0.00 0.00 O+0 HETATM 31 C UNK 0 0.030 0.119 -0.568 0.00 0.00 C+0 HETATM 32 C UNK 0 1.295 0.700 -1.236 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.570 1.112 0.493 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.224 2.481 0.179 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.103 3.178 -0.578 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.157 2.756 -1.025 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.609 4.564 -0.798 0.00 0.00 C+0 HETATM 38 C UNK 0 0.577 5.038 -0.219 0.00 0.00 C+0 HETATM 39 C UNK 0 0.996 6.350 -0.456 0.00 0.00 C+0 HETATM 40 C UNK 0 0.236 7.191 -1.267 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.945 6.727 -1.845 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.367 5.417 -1.611 0.00 0.00 C+0 HETATM 43 H UNK 0 1.521 2.222 3.700 0.00 0.00 H+0 HETATM 44 H UNK 0 0.161 3.171 4.510 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.503 1.254 3.309 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.281 2.632 2.212 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.093 2.842 3.951 0.00 0.00 H+0 HETATM 48 H UNK 0 3.237 -2.006 2.630 0.00 0.00 H+0 HETATM 49 H UNK 0 3.152 -0.449 3.471 0.00 0.00 H+0 HETATM 50 H UNK 0 3.777 -0.528 1.815 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.301 -0.673 3.103 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.865 -1.133 0.751 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.647 -2.898 2.617 0.00 0.00 H+0 HETATM 54 H UNK 0 0.564 -3.241 2.366 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.467 -5.551 0.965 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.804 -5.734 1.558 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.014 -4.827 2.491 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.998 -3.371 0.010 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.178 -4.974 -0.680 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.855 -5.106 -2.071 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.897 -2.230 -1.955 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.593 -4.594 -2.972 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.882 -3.234 -6.304 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.148 -4.370 -5.798 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.100 -2.746 -5.076 0.00 0.00 H+0 HETATM 66 H UNK 0 1.240 -3.943 -4.967 0.00 0.00 H+0 HETATM 67 H UNK 0 0.549 -2.351 -5.346 0.00 0.00 H+0 HETATM 68 H UNK 0 2.161 -2.471 -4.627 0.00 0.00 H+0 HETATM 69 H UNK 0 2.095 -1.947 -2.112 0.00 0.00 H+0 HETATM 70 H UNK 0 0.686 -3.391 -0.453 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.719 0.073 -1.367 0.00 0.00 H+0 HETATM 72 H UNK 0 1.108 1.699 -1.642 0.00 0.00 H+0 HETATM 73 H UNK 0 1.613 0.114 -2.096 0.00 0.00 H+0 HETATM 74 H UNK 0 2.139 0.778 -0.548 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.664 1.015 0.492 0.00 0.00 H+0 HETATM 76 H UNK 0 1.184 4.399 0.419 0.00 0.00 H+0 HETATM 77 H UNK 0 1.917 6.714 -0.006 0.00 0.00 H+0 HETATM 78 H UNK 0 0.565 8.212 -1.450 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.537 7.383 -2.477 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.290 5.062 -2.066 0.00 0.00 H+0 CONECT 1 2 43 44 CONECT 2 4 3 1 CONECT 3 2 45 46 47 CONECT 4 2 5 9 33 CONECT 5 4 6 CONECT 6 7 5 8 30 CONECT 7 6 48 49 50 CONECT 8 6 9 CONECT 9 10 4 8 51 CONECT 10 9 29 11 52 CONECT 11 12 10 13 53 CONECT 12 11 54 CONECT 13 16 14 15 11 CONECT 14 13 55 56 57 CONECT 15 13 58 CONECT 16 13 18 17 59 CONECT 17 16 60 CONECT 18 16 28 20 19 CONECT 19 18 61 CONECT 20 25 18 21 62 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 63 64 65 CONECT 24 22 CONECT 25 27 20 26 CONECT 26 25 66 67 68 CONECT 27 28 25 69 CONECT 28 18 27 70 29 CONECT 29 31 10 30 28 CONECT 30 29 6 CONECT 31 32 29 33 71 CONECT 32 31 72 73 74 CONECT 33 34 4 31 75 CONECT 34 33 35 CONECT 35 34 37 36 CONECT 36 35 CONECT 37 35 38 42 CONECT 38 37 39 76 CONECT 39 38 40 77 CONECT 40 39 41 78 CONECT 41 40 42 79 CONECT 42 41 37 80 CONECT 43 1 CONECT 44 1 CONECT 45 3 CONECT 46 3 CONECT 47 3 CONECT 48 7 CONECT 49 7 CONECT 50 7 CONECT 51 9 CONECT 52 10 CONECT 53 11 CONECT 54 12 CONECT 55 14 CONECT 56 14 CONECT 57 14 CONECT 58 15 CONECT 59 16 CONECT 60 17 CONECT 61 19 CONECT 62 20 CONECT 63 23 CONECT 64 23 CONECT 65 23 CONECT 66 26 CONECT 67 26 CONECT 68 26 CONECT 69 27 CONECT 70 28 CONECT 71 31 CONECT 72 32 CONECT 73 32 CONECT 74 32 CONECT 75 33 CONECT 76 38 CONECT 77 39 CONECT 78 40 CONECT 79 41 CONECT 80 42 MASTER 0 0 0 0 0 0 0 0 80 0 170 0 END SMILES for NP0039858 (trigonothyrin G)[H]O[C@@]1([H])[C@@]2([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@]2(O4)[C@]2([H])C([H])=C(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(O[H])[C@]([H])(O[H])[C@@]1(O[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0039858 (trigonothyrin G)InChI=1S/C31H38O11/c1-14(2)30-23(39-25(34)18-11-9-8-10-12-18)16(4)31-19-13-15(3)22(38-17(5)32)29(19,37)26(35)27(6,36)21(33)20(31)24(30)40-28(7,41-30)42-31/h8-13,16,19-24,26,33,35-37H,1H2,2-7H3/t16-,19-,20+,21+,22+,23+,24-,26-,27-,28-,29-,30+,31+/m1/s1 3D Structure for NP0039858 (trigonothyrin G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C31H38O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 586.6340 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 586.24141 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,5S,6S,7R,8R,9S,10S,11R,13S,15S,16S,17R)-5-(acetyloxy)-6,7,8,9-tetrahydroxy-4,8,13,17-tetramethyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadec-3-en-16-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,5S,6S,7R,8R,9S,10S,11R,13S,15S,16S,17R)-5-(acetyloxy)-6,7,8,9-tetrahydroxy-4,8,13,17-tetramethyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadec-3-en-16-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]1([H])[C@@]2([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@]2(O4)[C@]2([H])C([H])=C(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(O[H])[C@]([H])(O[H])[C@@]1(O[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C31H38O11/c1-14(2)30-23(39-25(34)18-11-9-8-10-12-18)16(4)31-19-13-15(3)22(38-17(5)32)29(19,37)26(35)27(6,36)21(33)20(31)24(30)40-28(7,41-30)42-31/h8-13,16,19-24,26,33,35-37H,1H2,2-7H3/t16-,19-,20+,21+,22+,23+,24-,26-,27-,28-,29-,30+,31+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FXKHDWHXSDKVTN-CCHHGDSSSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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