Showing NP-Card for trijugin E (NP0035363)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 18:49:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:06:18 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0035363 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trijugin E | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | trijugin E is found in Salvia trijuga. trijugin E was first documented in 2010 (Pan, Z. -H., et al.). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0035363 (trijugin E)
Mrv1652306202120493D
82 83 0 0 0 0 999 V2000
-2.7697 -2.0886 7.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9951 -2.2080 6.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 -1.9090 5.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7439 -1.3638 5.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4053 -2.1331 4.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2445 -2.4785 4.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9786 -1.9131 3.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 -2.0955 1.9323 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0751 -2.4878 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1672 -1.5018 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0562 -3.6671 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0935 -4.8180 0.2771 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1088 -4.8643 -0.8999 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9650 -3.8099 -0.7739 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1957 -4.2027 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2828 -3.1286 -1.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5638 -2.3564 -1.0223 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2870 -1.1725 -0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7189 0.0175 -1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2370 0.4326 -2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 -0.0436 -2.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4582 1.6058 -2.7744 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8095 2.8625 -1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0539 1.3215 -2.7964 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4022 0.1520 -3.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7244 2.4985 -3.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9936 2.7105 -2.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5522 3.9513 -3.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5976 2.0049 -2.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2035 -1.1122 1.1048 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2890 -0.1459 1.7197 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2128 1.3104 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7166 -0.6694 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1937 -0.8284 1.7663 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8778 0.2698 1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5572 1.1255 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2614 2.1666 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6154 1.0608 3.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7885 -3.0579 8.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8042 -1.7710 7.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2807 -1.3677 8.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9824 -2.5878 6.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2783 -2.0789 4.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6345 -0.4236 4.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3855 -1.1503 5.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4668 -2.9463 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7743 -0.7059 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6099 -1.0578 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9881 -1.9774 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8129 -3.8339 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6861 -5.7413 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 -4.8055 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3612 -5.8549 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6486 -4.7539 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6245 -5.1201 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9743 -3.4352 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9533 -4.3907 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4535 -2.1135 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3420 -1.2450 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7985 1.7664 -3.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4399 2.7999 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3807 3.7578 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8953 3.0006 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4033 1.1014 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0916 0.3622 -4.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4851 -0.0088 -3.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9304 -0.7793 -3.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9481 4.8153 -3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5737 3.8410 -4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5753 4.1069 -3.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4957 -2.0988 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1426 -0.1461 2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 1.7302 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5066 1.4236 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 1.9268 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4291 -0.0866 2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 -1.7141 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0307 -0.5966 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0468 -0.5110 2.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5767 2.9842 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1415 1.7284 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5845 2.5803 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
18 19 1 0 0 0 0
34 35 1 0 0 0 0
17 18 1 0 0 0 0
14 15 1 1 0 0 0
30 31 1 0 0 0 0
9 10 1 0 0 0 0
30 34 1 0 0 0 0
20 22 1 0 0 0 0
19 20 1 0 0 0 0
7 5 1 0 0 0 0
14 13 1 0 0 0 0
5 3 1 0 0 0 0
31 32 1 0 0 0 0
3 2 2 0 0 0 0
13 12 1 0 0 0 0
2 1 1 0 0 0 0
20 21 2 0 0 0 0
5 6 2 0 0 0 0
12 11 1 0 0 0 0
3 4 1 0 0 0 0
31 33 1 0 0 0 0
22 24 1 0 0 0 0
17 14 1 0 0 0 0
24 25 1 0 0 0 0
16 17 1 0 0 0 0
22 23 1 0 0 0 0
14 16 1 0 0 0 0
24 26 1 0 0 0 0
11 9 2 0 0 0 0
26 27 1 0 0 0 0
8 34 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
30 18 1 0 0 0 0
35 36 1 0 0 0 0
17 58 1 6 0 0 0
36 37 1 0 0 0 0
9 8 1 0 0 0 0
36 38 2 0 0 0 0
8 46 1 1 0 0 0
34 79 1 1 0 0 0
13 53 1 0 0 0 0
13 54 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
11 50 1 0 0 0 0
30 71 1 1 0 0 0
18 59 1 1 0 0 0
31 72 1 1 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
15 55 1 0 0 0 0
15 56 1 0 0 0 0
15 57 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
10 49 1 0 0 0 0
22 60 1 6 0 0 0
2 42 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
4 43 1 0 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
24 64 1 1 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
M END
3D MOL for NP0035363 (trijugin E)
RDKit 3D
82 83 0 0 0 0 0 0 0 0999 V2000
-2.7697 -2.0886 7.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9951 -2.2080 6.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 -1.9090 5.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7439 -1.3638 5.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4053 -2.1331 4.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2445 -2.4785 4.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9786 -1.9131 3.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 -2.0955 1.9323 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0751 -2.4878 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1672 -1.5018 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0562 -3.6671 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0935 -4.8180 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1088 -4.8643 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9650 -3.8099 -0.7739 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1957 -4.2027 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2828 -3.1286 -1.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5638 -2.3564 -1.0223 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2870 -1.1725 -0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7189 0.0175 -1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2370 0.4326 -2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 -0.0436 -2.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4582 1.6058 -2.7744 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8095 2.8625 -1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0539 1.3215 -2.7964 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4022 0.1520 -3.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7244 2.4985 -3.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9936 2.7105 -2.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5522 3.9513 -3.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5976 2.0049 -2.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2035 -1.1122 1.1048 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2890 -0.1459 1.7197 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2128 1.3104 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7166 -0.6694 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1937 -0.8284 1.7663 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8778 0.2698 1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5572 1.1255 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2614 2.1666 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6154 1.0608 3.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7885 -3.0579 8.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8042 -1.7710 7.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2807 -1.3677 8.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9824 -2.5878 6.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2783 -2.0789 4.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6345 -0.4236 4.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3855 -1.1503 5.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4668 -2.9463 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7743 -0.7059 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6099 -1.0578 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9881 -1.9774 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8129 -3.8339 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6861 -5.7413 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 -4.8055 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3612 -5.8549 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6486 -4.7539 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6245 -5.1201 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9743 -3.4352 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9533 -4.3907 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4535 -2.1135 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3420 -1.2450 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7985 1.7664 -3.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4399 2.7999 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3807 3.7578 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8953 3.0006 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4033 1.1014 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0916 0.3622 -4.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4851 -0.0088 -3.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9304 -0.7793 -3.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9481 4.8153 -3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5737 3.8410 -4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5753 4.1069 -3.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4957 -2.0988 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1426 -0.1461 2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 1.7302 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5066 1.4236 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 1.9268 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4291 -0.0866 2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 -1.7141 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0307 -0.5966 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0468 -0.5110 2.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5767 2.9842 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1415 1.7284 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5845 2.5803 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0
18 19 1 0
34 35 1 0
17 18 1 0
14 15 1 1
30 31 1 0
9 10 1 0
30 34 1 0
20 22 1 0
19 20 1 0
7 5 1 0
14 13 1 0
5 3 1 0
31 32 1 0
3 2 2 0
13 12 1 0
2 1 1 0
20 21 2 0
5 6 2 0
12 11 1 0
3 4 1 0
31 33 1 0
22 24 1 0
17 14 1 0
24 25 1 0
16 17 1 0
22 23 1 0
14 16 1 0
24 26 1 0
11 9 2 0
26 27 1 0
8 34 1 0
27 28 1 0
27 29 2 0
30 18 1 0
35 36 1 0
17 58 1 6
36 37 1 0
9 8 1 0
36 38 2 0
8 46 1 1
34 79 1 1
13 53 1 0
13 54 1 0
12 51 1 0
12 52 1 0
11 50 1 0
30 71 1 1
18 59 1 1
31 72 1 1
32 73 1 0
32 74 1 0
32 75 1 0
33 76 1 0
33 77 1 0
33 78 1 0
15 55 1 0
15 56 1 0
15 57 1 0
10 47 1 0
10 48 1 0
10 49 1 0
22 60 1 6
2 42 1 0
1 39 1 0
1 40 1 0
1 41 1 0
4 43 1 0
4 44 1 0
4 45 1 0
24 64 1 1
25 65 1 0
25 66 1 0
25 67 1 0
23 61 1 0
23 62 1 0
23 63 1 0
28 68 1 0
28 69 1 0
28 70 1 0
37 80 1 0
37 81 1 0
37 82 1 0
M END
3D SDF for NP0035363 (trijugin E)
Mrv1652306202120493D
82 83 0 0 0 0 999 V2000
-2.7697 -2.0886 7.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9951 -2.2080 6.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 -1.9090 5.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7439 -1.3638 5.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4053 -2.1331 4.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2445 -2.4785 4.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9786 -1.9131 3.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 -2.0955 1.9323 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0751 -2.4878 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1672 -1.5018 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0562 -3.6671 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0935 -4.8180 0.2771 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1088 -4.8643 -0.8999 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9650 -3.8099 -0.7739 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1957 -4.2027 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2828 -3.1286 -1.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5638 -2.3564 -1.0223 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2870 -1.1725 -0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7189 0.0175 -1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2370 0.4326 -2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 -0.0436 -2.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4582 1.6058 -2.7744 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8095 2.8625 -1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0539 1.3215 -2.7964 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4022 0.1520 -3.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7244 2.4985 -3.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9936 2.7105 -2.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5522 3.9513 -3.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5976 2.0049 -2.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2035 -1.1122 1.1048 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2890 -0.1459 1.7197 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2128 1.3104 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7166 -0.6694 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1937 -0.8284 1.7663 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8778 0.2698 1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5572 1.1255 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2614 2.1666 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6154 1.0608 3.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7885 -3.0579 8.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8042 -1.7710 7.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2807 -1.3677 8.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9824 -2.5878 6.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2783 -2.0789 4.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6345 -0.4236 4.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3855 -1.1503 5.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4668 -2.9463 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7743 -0.7059 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6099 -1.0578 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9881 -1.9774 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8129 -3.8339 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6861 -5.7413 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 -4.8055 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3612 -5.8549 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6486 -4.7539 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6245 -5.1201 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9743 -3.4352 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9533 -4.3907 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4535 -2.1135 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3420 -1.2450 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7985 1.7664 -3.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4399 2.7999 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3807 3.7578 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8953 3.0006 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4033 1.1014 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0916 0.3622 -4.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4851 -0.0088 -3.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9304 -0.7793 -3.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9481 4.8153 -3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5737 3.8410 -4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5753 4.1069 -3.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4957 -2.0988 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1426 -0.1461 2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 1.7302 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5066 1.4236 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 1.9268 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4291 -0.0866 2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 -1.7141 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0307 -0.5966 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0468 -0.5110 2.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5767 2.9842 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1415 1.7284 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5845 2.5803 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
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34 35 1 0 0 0 0
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30 31 1 0 0 0 0
9 10 1 0 0 0 0
30 34 1 0 0 0 0
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19 20 1 0 0 0 0
7 5 1 0 0 0 0
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31 32 1 0 0 0 0
3 2 2 0 0 0 0
13 12 1 0 0 0 0
2 1 1 0 0 0 0
20 21 2 0 0 0 0
5 6 2 0 0 0 0
12 11 1 0 0 0 0
3 4 1 0 0 0 0
31 33 1 0 0 0 0
22 24 1 0 0 0 0
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16 17 1 0 0 0 0
22 23 1 0 0 0 0
14 16 1 0 0 0 0
24 26 1 0 0 0 0
11 9 2 0 0 0 0
26 27 1 0 0 0 0
8 34 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
30 18 1 0 0 0 0
35 36 1 0 0 0 0
17 58 1 6 0 0 0
36 37 1 0 0 0 0
9 8 1 0 0 0 0
36 38 2 0 0 0 0
8 46 1 1 0 0 0
34 79 1 1 0 0 0
13 53 1 0 0 0 0
13 54 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
11 50 1 0 0 0 0
30 71 1 1 0 0 0
18 59 1 1 0 0 0
31 72 1 1 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
15 55 1 0 0 0 0
15 56 1 0 0 0 0
15 57 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
10 49 1 0 0 0 0
22 60 1 6 0 0 0
2 42 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
4 43 1 0 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
24 64 1 1 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
M END
> <DATABASE_ID>
NP0035363
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]\C(=C(/C(=O)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([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C29H44O9/c1-11-16(4)27(32)36-23-17(5)13-12-14-29(10)26(38-29)25(22(15(2)3)24(23)35-21(9)31)37-28(33)18(6)19(7)34-20(8)30/h11,13,15,18-19,22-26H,12,14H2,1-10H3/b16-11+,17-13-/t18-,19+,22+,23+,24-,25+,26-,29-/m1/s1
> <INCHI_KEY>
UGQINDOPPLYQSM-GECRDJGJSA-N
> <FORMULA>
C29H44O9
> <MOLECULAR_WEIGHT>
536.662
> <EXACT_MASS>
536.298532997
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
82
> <JCHEM_AVERAGE_POLARIZABILITY>
57.52236026506376
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,3S,4R,5S,6Z,10R)-4-(acetyloxy)-2-{[(2R,3S)-3-(acetyloxy)-2-methylbutanoyl]oxy}-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-en-5-yl (2E)-2-methylbut-2-enoate
> <ALOGPS_LOGP>
4.05
> <JCHEM_LOGP>
4.9809228643333325
> <ALOGPS_LOGS>
-5.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.240607915553551
> <JCHEM_POLAR_SURFACE_AREA>
117.73000000000002
> <JCHEM_REFRACTIVITY>
140.00780000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.93e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4R,5S,6Z,10R)-4-(acetyloxy)-2-{[(2R,3S)-3-(acetyloxy)-2-methylbutanoyl]oxy}-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-5-yl (2E)-2-methylbut-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0035363 (trijugin E)
RDKit 3D
82 83 0 0 0 0 0 0 0 0999 V2000
-2.7697 -2.0886 7.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9951 -2.2080 6.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 -1.9090 5.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7439 -1.3638 5.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4053 -2.1331 4.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2445 -2.4785 4.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9786 -1.9131 3.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 -2.0955 1.9323 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0751 -2.4878 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1672 -1.5018 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0562 -3.6671 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0935 -4.8180 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1088 -4.8643 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9650 -3.8099 -0.7739 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1957 -4.2027 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2828 -3.1286 -1.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5638 -2.3564 -1.0223 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2870 -1.1725 -0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7189 0.0175 -1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2370 0.4326 -2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 -0.0436 -2.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4582 1.6058 -2.7744 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8095 2.8625 -1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0539 1.3215 -2.7964 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4022 0.1520 -3.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7244 2.4985 -3.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9936 2.7105 -2.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5522 3.9513 -3.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5976 2.0049 -2.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2035 -1.1122 1.1048 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2890 -0.1459 1.7197 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2128 1.3104 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7166 -0.6694 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1937 -0.8284 1.7663 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8778 0.2698 1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5572 1.1255 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2614 2.1666 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6154 1.0608 3.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7885 -3.0579 8.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8042 -1.7710 7.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2807 -1.3677 8.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9824 -2.5878 6.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2783 -2.0789 4.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6345 -0.4236 4.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3855 -1.1503 5.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4668 -2.9463 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7743 -0.7059 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6099 -1.0578 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9881 -1.9774 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8129 -3.8339 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6861 -5.7413 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 -4.8055 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3612 -5.8549 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6486 -4.7539 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6245 -5.1201 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9743 -3.4352 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9533 -4.3907 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4535 -2.1135 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3420 -1.2450 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7985 1.7664 -3.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4399 2.7999 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3807 3.7578 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8953 3.0006 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4033 1.1014 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0916 0.3622 -4.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4851 -0.0088 -3.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9304 -0.7793 -3.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9481 4.8153 -3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5737 3.8410 -4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5753 4.1069 -3.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4957 -2.0988 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1426 -0.1461 2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 1.7302 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5066 1.4236 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 1.9268 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4291 -0.0866 2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 -1.7141 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0307 -0.5966 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0468 -0.5110 2.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5767 2.9842 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1415 1.7284 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5845 2.5803 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0
18 19 1 0
34 35 1 0
17 18 1 0
14 15 1 1
30 31 1 0
9 10 1 0
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20 22 1 0
19 20 1 0
7 5 1 0
14 13 1 0
5 3 1 0
31 32 1 0
3 2 2 0
13 12 1 0
2 1 1 0
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5 6 2 0
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3 4 1 0
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22 24 1 0
17 14 1 0
24 25 1 0
16 17 1 0
22 23 1 0
14 16 1 0
24 26 1 0
11 9 2 0
26 27 1 0
8 34 1 0
27 28 1 0
27 29 2 0
30 18 1 0
35 36 1 0
17 58 1 6
36 37 1 0
9 8 1 0
36 38 2 0
8 46 1 1
34 79 1 1
13 53 1 0
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12 51 1 0
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11 50 1 0
30 71 1 1
18 59 1 1
31 72 1 1
32 73 1 0
32 74 1 0
32 75 1 0
33 76 1 0
33 77 1 0
33 78 1 0
15 55 1 0
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15 57 1 0
10 47 1 0
10 48 1 0
10 49 1 0
22 60 1 6
2 42 1 0
1 39 1 0
1 40 1 0
1 41 1 0
4 43 1 0
4 44 1 0
4 45 1 0
24 64 1 1
25 65 1 0
25 66 1 0
25 67 1 0
23 61 1 0
23 62 1 0
23 63 1 0
28 68 1 0
28 69 1 0
28 70 1 0
37 80 1 0
37 81 1 0
37 82 1 0
M END
PDB for NP0035363 (trijugin E)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 -2.770 -2.089 7.916 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.995 -2.208 6.643 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.401 -1.909 5.392 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.744 -1.364 5.007 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.405 -2.133 4.297 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.245 -2.478 4.469 0.00 0.00 O+0 HETATM 7 O UNK 0 -1.979 -1.913 3.087 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.119 -2.095 1.932 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.075 -2.488 0.806 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.167 -1.502 0.456 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.056 -3.667 0.145 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.093 -4.818 0.277 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.109 -4.864 -0.900 0.00 0.00 C+0 HETATM 14 C UNK 0 0.965 -3.810 -0.774 0.00 0.00 C+0 HETATM 15 C UNK 0 2.196 -4.203 -0.012 0.00 0.00 C+0 HETATM 16 O UNK 0 1.283 -3.129 -1.997 0.00 0.00 O+0 HETATM 17 C UNK 0 0.564 -2.356 -1.022 0.00 0.00 C+0 HETATM 18 C UNK 0 1.287 -1.173 -0.450 0.00 0.00 C+0 HETATM 19 O UNK 0 0.719 0.018 -1.030 0.00 0.00 O+0 HETATM 20 C UNK 0 1.237 0.433 -2.217 0.00 0.00 C+0 HETATM 21 O UNK 0 2.218 -0.044 -2.771 0.00 0.00 O+0 HETATM 22 C UNK 0 0.458 1.606 -2.774 0.00 0.00 C+0 HETATM 23 C UNK 0 0.810 2.862 -1.978 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.054 1.321 -2.796 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.402 0.152 -3.718 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.724 2.498 -3.304 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.994 2.711 -2.861 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.552 3.951 -3.486 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.598 2.005 -2.066 0.00 0.00 O+0 HETATM 30 C UNK 0 1.204 -1.112 1.105 0.00 0.00 C+0 HETATM 31 C UNK 0 2.289 -0.146 1.720 0.00 0.00 C+0 HETATM 32 C UNK 0 2.213 1.310 1.263 0.00 0.00 C+0 HETATM 33 C UNK 0 3.717 -0.669 1.503 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.194 -0.828 1.766 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.878 0.270 1.131 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.557 1.125 1.946 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.261 2.167 1.132 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.615 1.061 3.165 0.00 0.00 O+0 HETATM 39 H UNK 0 -2.789 -3.058 8.425 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.804 -1.771 7.776 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.281 -1.368 8.579 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.982 -2.588 6.789 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.278 -2.079 4.372 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.635 -0.424 4.457 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.386 -1.150 5.864 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.467 -2.946 2.151 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.774 -0.706 -0.182 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.610 -1.058 1.353 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.988 -1.977 -0.093 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.813 -3.834 -0.624 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.686 -5.741 0.278 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.557 -4.806 1.229 0.00 0.00 H+0 HETATM 53 H UNK 0 0.361 -5.855 -0.931 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.649 -4.754 -1.850 0.00 0.00 H+0 HETATM 55 H UNK 0 2.624 -5.120 -0.429 0.00 0.00 H+0 HETATM 56 H UNK 0 2.974 -3.435 -0.052 0.00 0.00 H+0 HETATM 57 H UNK 0 1.953 -4.391 1.038 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.454 -2.114 -1.295 0.00 0.00 H+0 HETATM 59 H UNK 0 2.342 -1.245 -0.733 0.00 0.00 H+0 HETATM 60 H UNK 0 0.799 1.766 -3.806 0.00 0.00 H+0 HETATM 61 H UNK 0 0.440 2.800 -0.950 0.00 0.00 H+0 HETATM 62 H UNK 0 0.381 3.758 -2.440 0.00 0.00 H+0 HETATM 63 H UNK 0 1.895 3.001 -1.929 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.403 1.101 -1.781 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.092 0.362 -4.748 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.485 -0.009 -3.746 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.930 -0.779 -3.394 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.948 4.815 -3.199 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.574 3.841 -4.574 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.575 4.107 -3.132 0.00 0.00 H+0 HETATM 71 H UNK 0 1.496 -2.099 1.484 0.00 0.00 H+0 HETATM 72 H UNK 0 2.143 -0.146 2.809 0.00 0.00 H+0 HETATM 73 H UNK 0 1.214 1.730 1.395 0.00 0.00 H+0 HETATM 74 H UNK 0 2.507 1.424 0.216 0.00 0.00 H+0 HETATM 75 H UNK 0 2.900 1.927 1.854 0.00 0.00 H+0 HETATM 76 H UNK 0 4.429 -0.087 2.098 0.00 0.00 H+0 HETATM 77 H UNK 0 3.804 -1.714 1.819 0.00 0.00 H+0 HETATM 78 H UNK 0 4.031 -0.597 0.458 0.00 0.00 H+0 HETATM 79 H UNK 0 0.047 -0.511 2.788 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.577 2.984 1.786 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.142 1.728 0.657 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.585 2.580 0.381 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 3 1 42 CONECT 3 5 2 4 CONECT 4 3 43 44 45 CONECT 5 7 3 6 CONECT 6 5 CONECT 7 8 5 CONECT 8 7 34 9 46 CONECT 9 10 11 8 CONECT 10 9 47 48 49 CONECT 11 12 9 50 CONECT 12 13 11 51 52 CONECT 13 14 12 53 54 CONECT 14 15 13 17 16 CONECT 15 14 55 56 57 CONECT 16 17 14 CONECT 17 18 14 16 58 CONECT 18 19 17 30 59 CONECT 19 18 20 CONECT 20 22 19 21 CONECT 21 20 CONECT 22 20 24 23 60 CONECT 23 22 61 62 63 CONECT 24 22 25 26 64 CONECT 25 24 65 66 67 CONECT 26 24 27 CONECT 27 26 28 29 CONECT 28 27 68 69 70 CONECT 29 27 CONECT 30 31 34 18 71 CONECT 31 30 32 33 72 CONECT 32 31 73 74 75 CONECT 33 31 76 77 78 CONECT 34 35 30 8 79 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 80 81 82 CONECT 38 36 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 2 CONECT 43 4 CONECT 44 4 CONECT 45 4 CONECT 46 8 CONECT 47 10 CONECT 48 10 CONECT 49 10 CONECT 50 11 CONECT 51 12 CONECT 52 12 CONECT 53 13 CONECT 54 13 CONECT 55 15 CONECT 56 15 CONECT 57 15 CONECT 58 17 CONECT 59 18 CONECT 60 22 CONECT 61 23 CONECT 62 23 CONECT 63 23 CONECT 64 24 CONECT 65 25 CONECT 66 25 CONECT 67 25 CONECT 68 28 CONECT 69 28 CONECT 70 28 CONECT 71 30 CONECT 72 31 CONECT 73 32 CONECT 74 32 CONECT 75 32 CONECT 76 33 CONECT 77 33 CONECT 78 33 CONECT 79 34 CONECT 80 37 CONECT 81 37 CONECT 82 37 MASTER 0 0 0 0 0 0 0 0 82 0 166 0 END SMILES for NP0035363 (trijugin E)[H]\C(=C(/C(=O)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([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0035363 (trijugin E)InChI=1S/C29H44O9/c1-11-16(4)27(32)36-23-17(5)13-12-14-29(10)26(38-29)25(22(15(2)3)24(23)35-21(9)31)37-28(33)18(6)19(7)34-20(8)30/h11,13,15,18-19,22-26H,12,14H2,1-10H3/b16-11+,17-13-/t18-,19+,22+,23+,24-,25+,26-,29-/m1/s1 3D Structure for NP0035363 (trijugin E) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C29H44O9 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 536.6620 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 536.29853 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S,3S,4R,5S,6Z,10R)-4-(acetyloxy)-2-{[(2R,3S)-3-(acetyloxy)-2-methylbutanoyl]oxy}-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-en-5-yl (2E)-2-methylbut-2-enoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S,3S,4R,5S,6Z,10R)-4-(acetyloxy)-2-{[(2R,3S)-3-(acetyloxy)-2-methylbutanoyl]oxy}-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-5-yl (2E)-2-methylbut-2-enoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]\C(=C(/C(=O)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([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C29H44O9/c1-11-16(4)27(32)36-23-17(5)13-12-14-29(10)26(38-29)25(22(15(2)3)24(23)35-21(9)31)37-28(33)18(6)19(7)34-20(8)30/h11,13,15,18-19,22-26H,12,14H2,1-10H3/b16-11+,17-13-/t18-,19+,22+,23+,24-,25+,26-,29-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UGQINDOPPLYQSM-GECRDJGJSA-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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