Showing NP-Card for trijugin F (NP0035364)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 18:49:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:06:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0035364 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trijugin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | trijugin F is found in Salvia trijuga. trijugin F was first documented in 2010 (Pan, Z. -H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0035364 (trijugin F)
Mrv1652306202120493D
77 78 0 0 0 0 999 V2000
-1.5577 -4.3796 2.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 -2.9416 1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5043 -2.0070 2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6191 -2.2235 3.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 -0.5975 1.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8702 0.3526 2.5088 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7452 -0.5215 0.7112 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5498 0.8131 0.1778 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2927 1.4220 0.8818 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7773 0.4840 0.8565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1221 2.8139 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 3.8719 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 3.2136 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4846 2.4312 -0.6013 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5946 2.2205 -2.1193 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3638 1.5845 -2.7205 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5100 2.4685 -3.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5759 0.2991 -3.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8622 0.2916 -2.0842 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5693 -0.1628 -2.1331 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6290 -1.4907 -1.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5240 -2.5174 -2.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5151 -2.4044 -3.6931 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4153 -3.8386 -1.7396 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9862 -4.9676 -2.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0336 -4.1109 -1.2973 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0636 -4.0305 -2.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3861 -3.1492 -0.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 -3.5388 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6351 -2.4113 1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8442 -4.6451 0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5544 0.7975 -1.3866 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0049 0.6087 -1.9790 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8985 1.8289 -1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7419 -0.6588 -1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7698 -5.0174 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2495 -4.6461 3.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5459 -4.6089 2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8536 -2.6576 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8137 -3.2788 3.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3890 -1.7337 4.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5542 -1.8035 2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3983 1.4368 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5258 1.5150 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3653 -0.3942 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5684 4.8852 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8268 3.7047 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1795 3.8477 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 4.2724 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 1.4735 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3666 2.9937 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4757 1.5993 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 3.1862 -2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1076 2.8953 -4.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 1.9280 -4.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0966 3.2958 -2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4081 -0.1544 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8753 -0.1815 -3.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0572 -3.7629 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4397 -5.0884 -3.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0315 -4.7624 -2.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9539 -5.9201 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0590 -5.1187 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 -4.2953 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 -3.0114 -2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8229 -4.7093 -3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7490 -2.1700 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4391 -2.7122 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 -1.5391 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2791 1.8127 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9038 0.5586 -3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8264 1.7556 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1786 1.9121 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3981 2.7558 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6672 -0.7715 -2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1496 -1.5595 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0289 -0.6225 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
33 34 1 0 0 0 0
22 23 2 0 0 0 0
5 6 2 0 0 0 0
33 35 1 0 0 0 0
19 16 1 0 0 0 0
18 19 1 0 0 0 0
16 18 1 0 0 0 0
3 2 2 0 0 0 0
3 4 1 0 0 0 0
16 15 1 0 0 0 0
15 14 1 0 0 0 0
19 57 1 1 0 0 0
14 13 1 0 0 0 0
9 10 1 0 0 0 0
13 11 2 0 0 0 0
8 7 1 0 0 0 0
19 20 1 0 0 0 0
16 17 1 6 0 0 0
5 3 1 0 0 0 0
11 12 1 0 0 0 0
32 20 1 0 0 0 0
22 24 1 0 0 0 0
11 9 1 0 0 0 0
24 26 1 0 0 0 0
20 21 1 0 0 0 0
26 27 1 0 0 0 0
2 1 1 0 0 0 0
24 25 1 0 0 0 0
32 33 1 0 0 0 0
26 28 1 0 0 0 0
32 8 1 0 0 0 0
28 29 1 0 0 0 0
21 22 1 0 0 0 0
29 30 1 0 0 0 0
9 8 1 0 0 0 0
29 31 2 0 0 0 0
7 5 1 0 0 0 0
2 39 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
4 40 1 0 0 0 0
4 41 1 0 0 0 0
4 42 1 0 0 0 0
9 44 1 1 0 0 0
8 43 1 1 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
13 49 1 0 0 0 0
32 70 1 6 0 0 0
20 58 1 6 0 0 0
33 71 1 6 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
10 45 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
24 59 1 1 0 0 0
26 63 1 1 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
M END
3D MOL for NP0035364 (trijugin F)
RDKit 3D
77 78 0 0 0 0 0 0 0 0999 V2000
-1.5577 -4.3796 2.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 -2.9416 1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5043 -2.0070 2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6191 -2.2235 3.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 -0.5975 1.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8702 0.3526 2.5088 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7452 -0.5215 0.7112 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5498 0.8131 0.1778 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2927 1.4220 0.8818 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7773 0.4840 0.8565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1221 2.8139 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 3.8719 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 3.2136 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4846 2.4312 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5946 2.2205 -2.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3638 1.5845 -2.7205 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5100 2.4685 -3.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5759 0.2991 -3.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8622 0.2916 -2.0842 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5693 -0.1628 -2.1331 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6290 -1.4907 -1.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5240 -2.5174 -2.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5151 -2.4044 -3.6931 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4153 -3.8386 -1.7396 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9862 -4.9676 -2.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0336 -4.1109 -1.2973 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0636 -4.0305 -2.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3861 -3.1492 -0.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 -3.5388 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6351 -2.4113 1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8442 -4.6451 0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5544 0.7975 -1.3866 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0049 0.6087 -1.9790 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8985 1.8289 -1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7419 -0.6588 -1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7698 -5.0174 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2495 -4.6461 3.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5459 -4.6089 2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8536 -2.6576 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8137 -3.2788 3.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3890 -1.7337 4.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5542 -1.8035 2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3983 1.4368 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5258 1.5150 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3653 -0.3942 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5684 4.8852 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8268 3.7047 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1795 3.8477 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 4.2724 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 1.4735 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3666 2.9937 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4757 1.5993 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 3.1862 -2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1076 2.8953 -4.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 1.9280 -4.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0966 3.2958 -2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4081 -0.1544 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8753 -0.1815 -3.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0572 -3.7629 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4397 -5.0884 -3.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0315 -4.7624 -2.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9539 -5.9201 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0590 -5.1187 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 -4.2953 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 -3.0114 -2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8229 -4.7093 -3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7490 -2.1700 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4391 -2.7122 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 -1.5391 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2791 1.8127 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9038 0.5586 -3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8264 1.7556 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1786 1.9121 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3981 2.7558 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6672 -0.7715 -2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1496 -1.5595 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0289 -0.6225 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
33 34 1 0
22 23 2 0
5 6 2 0
33 35 1 0
19 16 1 0
18 19 1 0
16 18 1 0
3 2 2 0
3 4 1 0
16 15 1 0
15 14 1 0
19 57 1 1
14 13 1 0
9 10 1 0
13 11 2 0
8 7 1 0
19 20 1 0
16 17 1 6
5 3 1 0
11 12 1 0
32 20 1 0
22 24 1 0
11 9 1 0
24 26 1 0
20 21 1 0
26 27 1 0
2 1 1 0
24 25 1 0
32 33 1 0
26 28 1 0
32 8 1 0
28 29 1 0
21 22 1 0
29 30 1 0
9 8 1 0
29 31 2 0
7 5 1 0
2 39 1 0
1 36 1 0
1 37 1 0
1 38 1 0
4 40 1 0
4 41 1 0
4 42 1 0
9 44 1 1
8 43 1 1
15 52 1 0
15 53 1 0
14 50 1 0
14 51 1 0
13 49 1 0
32 70 1 6
20 58 1 6
33 71 1 6
34 72 1 0
34 73 1 0
34 74 1 0
35 75 1 0
35 76 1 0
35 77 1 0
10 45 1 0
17 54 1 0
17 55 1 0
17 56 1 0
12 46 1 0
12 47 1 0
12 48 1 0
24 59 1 1
26 63 1 1
27 64 1 0
27 65 1 0
27 66 1 0
25 60 1 0
25 61 1 0
25 62 1 0
30 67 1 0
30 68 1 0
30 69 1 0
M END
3D SDF for NP0035364 (trijugin F)
Mrv1652306202120493D
77 78 0 0 0 0 999 V2000
-1.5577 -4.3796 2.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 -2.9416 1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5043 -2.0070 2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6191 -2.2235 3.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 -0.5975 1.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8702 0.3526 2.5088 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7452 -0.5215 0.7112 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5498 0.8131 0.1778 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2927 1.4220 0.8818 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7773 0.4840 0.8565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1221 2.8139 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 3.8719 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 3.2136 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4846 2.4312 -0.6013 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5946 2.2205 -2.1193 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3638 1.5845 -2.7205 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5100 2.4685 -3.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5759 0.2991 -3.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8622 0.2916 -2.0842 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5693 -0.1628 -2.1331 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6290 -1.4907 -1.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5240 -2.5174 -2.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5151 -2.4044 -3.6931 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4153 -3.8386 -1.7396 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9862 -4.9676 -2.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0336 -4.1109 -1.2973 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0636 -4.0305 -2.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3861 -3.1492 -0.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 -3.5388 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6351 -2.4113 1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8442 -4.6451 0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5544 0.7975 -1.3866 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0049 0.6087 -1.9790 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8985 1.8289 -1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7419 -0.6588 -1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7698 -5.0174 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2495 -4.6461 3.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5459 -4.6089 2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8536 -2.6576 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8137 -3.2788 3.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3890 -1.7337 4.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5542 -1.8035 2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3983 1.4368 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5258 1.5150 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3653 -0.3942 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5684 4.8852 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8268 3.7047 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1795 3.8477 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 4.2724 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 1.4735 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3666 2.9937 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4757 1.5993 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 3.1862 -2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1076 2.8953 -4.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 1.9280 -4.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0966 3.2958 -2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4081 -0.1544 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8753 -0.1815 -3.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0572 -3.7629 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4397 -5.0884 -3.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0315 -4.7624 -2.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9539 -5.9201 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0590 -5.1187 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 -4.2953 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 -3.0114 -2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8229 -4.7093 -3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7490 -2.1700 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4391 -2.7122 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 -1.5391 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2791 1.8127 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9038 0.5586 -3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8264 1.7556 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1786 1.9121 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3981 2.7558 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6672 -0.7715 -2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1496 -1.5595 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0289 -0.6225 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
33 34 1 0 0 0 0
22 23 2 0 0 0 0
5 6 2 0 0 0 0
33 35 1 0 0 0 0
19 16 1 0 0 0 0
18 19 1 0 0 0 0
16 18 1 0 0 0 0
3 2 2 0 0 0 0
3 4 1 0 0 0 0
16 15 1 0 0 0 0
15 14 1 0 0 0 0
19 57 1 1 0 0 0
14 13 1 0 0 0 0
9 10 1 0 0 0 0
13 11 2 0 0 0 0
8 7 1 0 0 0 0
19 20 1 0 0 0 0
16 17 1 6 0 0 0
5 3 1 0 0 0 0
11 12 1 0 0 0 0
32 20 1 0 0 0 0
22 24 1 0 0 0 0
11 9 1 0 0 0 0
24 26 1 0 0 0 0
20 21 1 0 0 0 0
26 27 1 0 0 0 0
2 1 1 0 0 0 0
24 25 1 0 0 0 0
32 33 1 0 0 0 0
26 28 1 0 0 0 0
32 8 1 0 0 0 0
28 29 1 0 0 0 0
21 22 1 0 0 0 0
29 30 1 0 0 0 0
9 8 1 0 0 0 0
29 31 2 0 0 0 0
7 5 1 0 0 0 0
2 39 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
4 40 1 0 0 0 0
4 41 1 0 0 0 0
4 42 1 0 0 0 0
9 44 1 1 0 0 0
8 43 1 1 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
13 49 1 0 0 0 0
32 70 1 6 0 0 0
20 58 1 6 0 0 0
33 71 1 6 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
10 45 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
24 59 1 1 0 0 0
26 63 1 1 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
M END
> <DATABASE_ID>
NP0035364
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])\C(=C([H])/C([H])([H])C([H])([H])[C@]2(O[C@]2([H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C27H42O8/c1-10-15(4)25(30)33-22-20(14(2)3)23(34-26(31)17(6)18(7)32-19(8)28)24-27(9,35-24)13-11-12-16(5)21(22)29/h10,12,14,17-18,20-24,29H,11,13H2,1-9H3/b15-10+,16-12-/t17-,18+,20-,21-,22+,23-,24+,27+/m0/s1
> <INCHI_KEY>
HLXZWVNVYGBORY-TUODPGCVSA-N
> <FORMULA>
C27H42O8
> <MOLECULAR_WEIGHT>
494.625
> <EXACT_MASS>
494.287968312
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
77
> <JCHEM_AVERAGE_POLARIZABILITY>
53.008248397881815
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,3S,4R,5S,6Z,10R)-2-{[(2S,3R)-3-(acetyloxy)-2-methylbutanoyl]oxy}-5-hydroxy-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-en-4-yl (2E)-2-methylbut-2-enoate
> <ALOGPS_LOGP>
4.04
> <JCHEM_LOGP>
4.539797453999999
> <ALOGPS_LOGS>
-4.54
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.588090015832552
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4163694270748417
> <JCHEM_POLAR_SURFACE_AREA>
111.66000000000003
> <JCHEM_REFRACTIVITY>
130.8563
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.42e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4R,5S,6Z,10R)-2-{[(2S,3R)-3-(acetyloxy)-2-methylbutanoyl]oxy}-5-hydroxy-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-4-yl (2E)-2-methylbut-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0035364 (trijugin F)
RDKit 3D
77 78 0 0 0 0 0 0 0 0999 V2000
-1.5577 -4.3796 2.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 -2.9416 1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5043 -2.0070 2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6191 -2.2235 3.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 -0.5975 1.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8702 0.3526 2.5088 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7452 -0.5215 0.7112 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5498 0.8131 0.1778 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2927 1.4220 0.8818 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7773 0.4840 0.8565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1221 2.8139 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 3.8719 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 3.2136 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4846 2.4312 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5946 2.2205 -2.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3638 1.5845 -2.7205 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5100 2.4685 -3.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5759 0.2991 -3.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8622 0.2916 -2.0842 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5693 -0.1628 -2.1331 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6290 -1.4907 -1.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5240 -2.5174 -2.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5151 -2.4044 -3.6931 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4153 -3.8386 -1.7396 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9862 -4.9676 -2.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0336 -4.1109 -1.2973 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0636 -4.0305 -2.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3861 -3.1492 -0.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 -3.5388 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6351 -2.4113 1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8442 -4.6451 0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5544 0.7975 -1.3866 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0049 0.6087 -1.9790 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8985 1.8289 -1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7419 -0.6588 -1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7698 -5.0174 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2495 -4.6461 3.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5459 -4.6089 2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8536 -2.6576 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8137 -3.2788 3.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3890 -1.7337 4.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5542 -1.8035 2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3983 1.4368 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5258 1.5150 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3653 -0.3942 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5684 4.8852 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8268 3.7047 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1795 3.8477 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 4.2724 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 1.4735 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3666 2.9937 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4757 1.5993 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 3.1862 -2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1076 2.8953 -4.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 1.9280 -4.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0966 3.2958 -2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4081 -0.1544 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8753 -0.1815 -3.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0572 -3.7629 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4397 -5.0884 -3.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0315 -4.7624 -2.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9539 -5.9201 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0590 -5.1187 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 -4.2953 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 -3.0114 -2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8229 -4.7093 -3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7490 -2.1700 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4391 -2.7122 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 -1.5391 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2791 1.8127 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9038 0.5586 -3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8264 1.7556 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1786 1.9121 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3981 2.7558 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6672 -0.7715 -2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1496 -1.5595 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0289 -0.6225 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
33 34 1 0
22 23 2 0
5 6 2 0
33 35 1 0
19 16 1 0
18 19 1 0
16 18 1 0
3 2 2 0
3 4 1 0
16 15 1 0
15 14 1 0
19 57 1 1
14 13 1 0
9 10 1 0
13 11 2 0
8 7 1 0
19 20 1 0
16 17 1 6
5 3 1 0
11 12 1 0
32 20 1 0
22 24 1 0
11 9 1 0
24 26 1 0
20 21 1 0
26 27 1 0
2 1 1 0
24 25 1 0
32 33 1 0
26 28 1 0
32 8 1 0
28 29 1 0
21 22 1 0
29 30 1 0
9 8 1 0
29 31 2 0
7 5 1 0
2 39 1 0
1 36 1 0
1 37 1 0
1 38 1 0
4 40 1 0
4 41 1 0
4 42 1 0
9 44 1 1
8 43 1 1
15 52 1 0
15 53 1 0
14 50 1 0
14 51 1 0
13 49 1 0
32 70 1 6
20 58 1 6
33 71 1 6
34 72 1 0
34 73 1 0
34 74 1 0
35 75 1 0
35 76 1 0
35 77 1 0
10 45 1 0
17 54 1 0
17 55 1 0
17 56 1 0
12 46 1 0
12 47 1 0
12 48 1 0
24 59 1 1
26 63 1 1
27 64 1 0
27 65 1 0
27 66 1 0
25 60 1 0
25 61 1 0
25 62 1 0
30 67 1 0
30 68 1 0
30 69 1 0
M END
PDB for NP0035364 (trijugin F)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -1.558 -4.380 2.368 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.630 -2.942 1.964 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.504 -2.007 2.386 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.619 -2.224 3.366 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.401 -0.598 1.901 0.00 0.00 C+0 HETATM 6 O UNK 0 -2.870 0.353 2.509 0.00 0.00 O+0 HETATM 7 O UNK 0 -1.745 -0.522 0.711 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.550 0.813 0.178 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.293 1.422 0.882 0.00 0.00 C+0 HETATM 10 O UNK 0 0.777 0.484 0.857 0.00 0.00 O+0 HETATM 11 C UNK 0 0.122 2.814 0.411 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.919 3.872 0.723 0.00 0.00 C+0 HETATM 13 C UNK 0 1.264 3.214 -0.193 0.00 0.00 C+0 HETATM 14 C UNK 0 2.485 2.431 -0.601 0.00 0.00 C+0 HETATM 15 C UNK 0 2.595 2.220 -2.119 0.00 0.00 C+0 HETATM 16 C UNK 0 1.364 1.585 -2.720 0.00 0.00 C+0 HETATM 17 C UNK 0 0.510 2.469 -3.581 0.00 0.00 C+0 HETATM 18 O UNK 0 1.576 0.299 -3.329 0.00 0.00 O+0 HETATM 19 C UNK 0 0.862 0.292 -2.084 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.569 -0.163 -2.133 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.629 -1.491 -1.585 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.524 -2.517 -2.475 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.515 -2.404 -3.693 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.415 -3.839 -1.740 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.986 -4.968 -2.598 0.00 0.00 C+0 HETATM 26 C UNK 0 1.034 -4.111 -1.297 0.00 0.00 C+0 HETATM 27 C UNK 0 2.064 -4.030 -2.425 0.00 0.00 C+0 HETATM 28 O UNK 0 1.386 -3.149 -0.275 0.00 0.00 O+0 HETATM 29 C UNK 0 2.328 -3.539 0.628 0.00 0.00 C+0 HETATM 30 C UNK 0 2.635 -2.411 1.565 0.00 0.00 C+0 HETATM 31 O UNK 0 2.844 -4.645 0.685 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.554 0.798 -1.387 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.005 0.609 -1.979 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.898 1.829 -1.709 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.742 -0.659 -1.544 0.00 0.00 C+0 HETATM 36 H UNK 0 -1.770 -5.017 1.504 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.249 -4.646 3.169 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.546 -4.609 2.718 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.854 -2.658 1.256 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.814 -3.279 3.570 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.389 -1.734 4.319 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.554 -1.804 2.979 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.398 1.437 0.479 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.526 1.515 1.950 0.00 0.00 H+0 HETATM 45 H UNK 0 0.365 -0.394 0.948 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.568 4.885 0.500 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.827 3.705 0.136 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.180 3.848 1.787 0.00 0.00 H+0 HETATM 49 H UNK 0 1.360 4.272 -0.441 0.00 0.00 H+0 HETATM 50 H UNK 0 2.562 1.474 -0.087 0.00 0.00 H+0 HETATM 51 H UNK 0 3.367 2.994 -0.268 0.00 0.00 H+0 HETATM 52 H UNK 0 3.476 1.599 -2.324 0.00 0.00 H+0 HETATM 53 H UNK 0 2.788 3.186 -2.604 0.00 0.00 H+0 HETATM 54 H UNK 0 1.108 2.895 -4.394 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.323 1.928 -4.041 0.00 0.00 H+0 HETATM 56 H UNK 0 0.097 3.296 -2.997 0.00 0.00 H+0 HETATM 57 H UNK 0 1.408 -0.154 -1.266 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.875 -0.182 -3.186 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.057 -3.763 -0.854 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.440 -5.088 -3.539 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.031 -4.762 -2.856 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.954 -5.920 -2.060 0.00 0.00 H+0 HETATM 63 H UNK 0 1.059 -5.119 -0.862 0.00 0.00 H+0 HETATM 64 H UNK 0 3.059 -4.295 -2.053 0.00 0.00 H+0 HETATM 65 H UNK 0 2.149 -3.011 -2.816 0.00 0.00 H+0 HETATM 66 H UNK 0 1.823 -4.709 -3.247 0.00 0.00 H+0 HETATM 67 H UNK 0 1.749 -2.170 2.157 0.00 0.00 H+0 HETATM 68 H UNK 0 3.439 -2.712 2.243 0.00 0.00 H+0 HETATM 69 H UNK 0 2.971 -1.539 0.999 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.279 1.813 -1.693 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.904 0.559 -3.072 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.826 1.756 -2.288 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.179 1.912 -0.655 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.398 2.756 -2.008 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.667 -0.772 -2.121 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.150 -1.560 -1.714 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.029 -0.623 -0.490 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 3 1 39 CONECT 3 2 4 5 CONECT 4 3 40 41 42 CONECT 5 6 3 7 CONECT 6 5 CONECT 7 8 5 CONECT 8 7 32 9 43 CONECT 9 10 11 8 44 CONECT 10 9 45 CONECT 11 13 12 9 CONECT 12 11 46 47 48 CONECT 13 14 11 49 CONECT 14 15 13 50 51 CONECT 15 16 14 52 53 CONECT 16 19 18 15 17 CONECT 17 16 54 55 56 CONECT 18 19 16 CONECT 19 16 18 57 20 CONECT 20 19 32 21 58 CONECT 21 20 22 CONECT 22 23 24 21 CONECT 23 22 CONECT 24 22 26 25 59 CONECT 25 24 60 61 62 CONECT 26 24 27 28 63 CONECT 27 26 64 65 66 CONECT 28 26 29 CONECT 29 28 30 31 CONECT 30 29 67 68 69 CONECT 31 29 CONECT 32 20 33 8 70 CONECT 33 34 35 32 71 CONECT 34 33 72 73 74 CONECT 35 33 75 76 77 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 2 CONECT 40 4 CONECT 41 4 CONECT 42 4 CONECT 43 8 CONECT 44 9 CONECT 45 10 CONECT 46 12 CONECT 47 12 CONECT 48 12 CONECT 49 13 CONECT 50 14 CONECT 51 14 CONECT 52 15 CONECT 53 15 CONECT 54 17 CONECT 55 17 CONECT 56 17 CONECT 57 19 CONECT 58 20 CONECT 59 24 CONECT 60 25 CONECT 61 25 CONECT 62 25 CONECT 63 26 CONECT 64 27 CONECT 65 27 CONECT 66 27 CONECT 67 30 CONECT 68 30 CONECT 69 30 CONECT 70 32 CONECT 71 33 CONECT 72 34 CONECT 73 34 CONECT 74 34 CONECT 75 35 CONECT 76 35 CONECT 77 35 MASTER 0 0 0 0 0 0 0 0 77 0 156 0 END SMILES for NP0035364 (trijugin F)[H]O[C@@]1([H])\C(=C([H])/C([H])([H])C([H])([H])[C@]2(O[C@]2([H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0035364 (trijugin F)InChI=1S/C27H42O8/c1-10-15(4)25(30)33-22-20(14(2)3)23(34-26(31)17(6)18(7)32-19(8)28)24-27(9,35-24)13-11-12-16(5)21(22)29/h10,12,14,17-18,20-24,29H,11,13H2,1-9H3/b15-10+,16-12-/t17-,18+,20-,21-,22+,23-,24+,27+/m0/s1 3D Structure for NP0035364 (trijugin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C27H42O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 494.6250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 494.28797 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S,3S,4R,5S,6Z,10R)-2-{[(2S,3R)-3-(acetyloxy)-2-methylbutanoyl]oxy}-5-hydroxy-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-en-4-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S,3S,4R,5S,6Z,10R)-2-{[(2S,3R)-3-(acetyloxy)-2-methylbutanoyl]oxy}-5-hydroxy-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-4-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]1([H])\C(=C([H])/C([H])([H])C([H])([H])[C@]2(O[C@]2([H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C27H42O8/c1-10-15(4)25(30)33-22-20(14(2)3)23(34-26(31)17(6)18(7)32-19(8)28)24-27(9,35-24)13-11-12-16(5)21(22)29/h10,12,14,17-18,20-24,29H,11,13H2,1-9H3/b15-10+,16-12-/t17-,18+,20-,21-,22+,23-,24+,27+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HLXZWVNVYGBORY-TUODPGCVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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