Showing NP-Card for Trillenogenin (NP0026641)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 18:28:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:52:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0026641 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trillenogenin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trillenogenin is found in Trillium kamtschaticum and Trillium erectum L. . Trillenogenin was first documented in 2003 (Ono, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0026641 (Trillenogenin)
Mrv1652306192120283D
70 75 0 0 0 0 999 V2000
-2.7947 -3.6457 2.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6279 -3.6201 1.8274 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0215 -2.2204 1.7478 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0732 -2.1799 0.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1702 -3.0424 1.1987 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6753 -2.6673 2.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5964 -1.5947 2.3107 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9455 -0.2448 2.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5040 0.1326 3.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8723 0.5587 1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4600 -0.1737 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 0.3223 -1.0120 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3619 1.8322 -1.1245 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0845 2.2481 -0.3526 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2610 1.9112 1.1644 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0935 2.0472 1.8731 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8248 3.2989 1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5149 4.0816 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 5.3573 0.2064 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8571 5.4093 -1.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4815 6.6745 -1.4166 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7527 5.2143 -2.2391 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0169 3.9072 -2.0154 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0464 3.8522 -3.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 3.7437 -0.5627 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7742 4.7297 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9821 -1.5137 0.8325 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3108 -2.7409 0.2035 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3523 -3.8476 0.0090 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9827 -4.2173 1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 -4.5027 1.2326 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6577 -5.4524 1.6524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5328 -4.6241 2.1947 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0153 -5.9742 2.1095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2945 -4.6193 2.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5435 -2.8923 2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4564 -3.4386 3.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0209 -3.8922 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7707 -1.5101 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6989 -1.8608 2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4626 -1.7247 2.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9488 -0.2211 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6534 0.1203 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2922 2.0711 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2294 2.3754 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2757 1.6009 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9593 2.6308 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7397 1.1876 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0601 2.0662 2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6406 3.5775 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1184 5.4692 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6452 6.2250 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 4.6357 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8586 6.6774 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0678 6.0726 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 5.2240 -3.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6658 3.0713 -2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6256 3.9045 -3.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1832 4.6528 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4666 5.7717 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 4.5545 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0719 -1.5125 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 -2.5078 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9156 -4.7363 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1378 -3.4960 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3279 -4.7734 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3413 -4.8046 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1489 -6.2703 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1919 -4.4796 3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6502 -6.1025 2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
15 14 1 0 0 0 0
5 4 1 6 0 0 0
2 1 1 0 0 0 0
33 34 1 0 0 0 0
31 32 1 0 0 0 0
25 23 1 0 0 0 0
15 16 1 0 0 0 0
14 25 1 0 0 0 0
25 18 1 0 0 0 0
18 17 2 0 0 0 0
17 16 1 0 0 0 0
13 14 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
31 5 1 0 0 0 0
23 22 1 0 0 0 0
31 33 1 0 0 0 0
25 26 1 6 0 0 0
13 12 1 0 0 0 0
22 20 1 0 0 0 0
27 7 1 0 0 0 0
15 10 1 0 0 0 0
11 12 1 0 0 0 0
11 10 2 0 0 0 0
2 33 1 0 0 0 0
7 6 1 0 0 0 0
5 28 1 0 0 0 0
28 27 1 0 0 0 0
2 3 1 0 0 0 0
23 24 1 0 0 0 0
3 4 1 0 0 0 0
20 21 1 0 0 0 0
10 8 1 0 0 0 0
8 9 2 0 0 0 0
8 7 1 0 0 0 0
28 29 1 0 0 0 0
27 11 1 0 0 0 0
29 30 1 0 0 0 0
5 6 1 0 0 0 0
2 38 1 6 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
33 69 1 1 0 0 0
34 70 1 0 0 0 0
31 67 1 6 0 0 0
32 68 1 0 0 0 0
3 39 1 0 0 0 0
3 40 1 0 0 0 0
23 57 1 6 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
15 47 1 1 0 0 0
14 46 1 6 0 0 0
17 50 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
20 53 1 1 0 0 0
27 62 1 1 0 0 0
7 41 1 1 0 0 0
28 63 1 6 0 0 0
24 58 1 0 0 0 0
21 54 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
M END
3D MOL for NP0026641 (Trillenogenin)
RDKit 3D
70 75 0 0 0 0 0 0 0 0999 V2000
-2.7947 -3.6457 2.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6279 -3.6201 1.8274 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0215 -2.2204 1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0732 -2.1799 0.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1702 -3.0424 1.1987 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6753 -2.6673 2.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5964 -1.5947 2.3107 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9455 -0.2448 2.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5040 0.1326 3.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8723 0.5587 1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4600 -0.1737 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 0.3223 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3619 1.8322 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 2.2481 -0.3526 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2610 1.9112 1.1644 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0935 2.0472 1.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8248 3.2989 1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5149 4.0816 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 5.3573 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8571 5.4093 -1.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4815 6.6745 -1.4166 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7527 5.2143 -2.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0169 3.9072 -2.0154 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0464 3.8522 -3.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 3.7437 -0.5627 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7742 4.7297 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9821 -1.5137 0.8325 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3108 -2.7409 0.2035 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3523 -3.8476 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9827 -4.2173 1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 -4.5027 1.2326 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6577 -5.4524 1.6524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5328 -4.6241 2.1947 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0153 -5.9742 2.1095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2945 -4.6193 2.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5435 -2.8923 2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4564 -3.4386 3.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0209 -3.8922 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7707 -1.5101 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6989 -1.8608 2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4626 -1.7247 2.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9488 -0.2211 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6534 0.1203 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2922 2.0711 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2294 2.3754 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2757 1.6009 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9593 2.6308 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7397 1.1876 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0601 2.0662 2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6406 3.5775 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1184 5.4692 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6452 6.2250 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 4.6357 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8586 6.6774 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0678 6.0726 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 5.2240 -3.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6658 3.0713 -2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6256 3.9045 -3.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1832 4.6528 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4666 5.7717 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 4.5545 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0719 -1.5125 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 -2.5078 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9156 -4.7363 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1378 -3.4960 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3279 -4.7734 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3413 -4.8046 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1489 -6.2703 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1919 -4.4796 3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6502 -6.1025 2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
15 14 1 0
5 4 1 6
2 1 1 0
33 34 1 0
31 32 1 0
25 23 1 0
15 16 1 0
14 25 1 0
25 18 1 0
18 17 2 0
17 16 1 0
13 14 1 0
18 19 1 0
19 20 1 0
31 5 1 0
23 22 1 0
31 33 1 0
25 26 1 6
13 12 1 0
22 20 1 0
27 7 1 0
15 10 1 0
11 12 1 0
11 10 2 0
2 33 1 0
7 6 1 0
5 28 1 0
28 27 1 0
2 3 1 0
23 24 1 0
3 4 1 0
20 21 1 0
10 8 1 0
8 9 2 0
8 7 1 0
28 29 1 0
27 11 1 0
29 30 1 0
5 6 1 0
2 38 1 6
1 35 1 0
1 36 1 0
1 37 1 0
33 69 1 1
34 70 1 0
31 67 1 6
32 68 1 0
3 39 1 0
3 40 1 0
23 57 1 6
13 44 1 0
13 45 1 0
12 42 1 0
12 43 1 0
15 47 1 1
14 46 1 6
17 50 1 0
16 48 1 0
16 49 1 0
19 51 1 0
19 52 1 0
22 55 1 0
22 56 1 0
26 59 1 0
26 60 1 0
26 61 1 0
20 53 1 1
27 62 1 1
7 41 1 1
28 63 1 6
24 58 1 0
21 54 1 0
29 64 1 0
29 65 1 0
30 66 1 0
M END
3D SDF for NP0026641 (Trillenogenin)
Mrv1652306192120283D
70 75 0 0 0 0 999 V2000
-2.7947 -3.6457 2.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6279 -3.6201 1.8274 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0215 -2.2204 1.7478 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0732 -2.1799 0.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1702 -3.0424 1.1987 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6753 -2.6673 2.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5964 -1.5947 2.3107 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9455 -0.2448 2.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5040 0.1326 3.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8723 0.5587 1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4600 -0.1737 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 0.3223 -1.0120 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3619 1.8322 -1.1245 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0845 2.2481 -0.3526 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2610 1.9112 1.1644 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0935 2.0472 1.8731 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8248 3.2989 1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5149 4.0816 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 5.3573 0.2064 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8571 5.4093 -1.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4815 6.6745 -1.4166 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7527 5.2143 -2.2391 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0169 3.9072 -2.0154 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0464 3.8522 -3.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 3.7437 -0.5627 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7742 4.7297 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9821 -1.5137 0.8325 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3108 -2.7409 0.2035 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3523 -3.8476 0.0090 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9827 -4.2173 1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 -4.5027 1.2326 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6577 -5.4524 1.6524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5328 -4.6241 2.1947 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0153 -5.9742 2.1095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2945 -4.6193 2.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5435 -2.8923 2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4564 -3.4386 3.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0209 -3.8922 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7707 -1.5101 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6989 -1.8608 2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4626 -1.7247 2.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9488 -0.2211 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6534 0.1203 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2922 2.0711 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2294 2.3754 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2757 1.6009 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9593 2.6308 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7397 1.1876 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0601 2.0662 2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6406 3.5775 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1184 5.4692 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6452 6.2250 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 4.6357 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8586 6.6774 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0678 6.0726 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 5.2240 -3.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6658 3.0713 -2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6256 3.9045 -3.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1832 4.6528 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4666 5.7717 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 4.5545 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0719 -1.5125 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 -2.5078 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9156 -4.7363 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1378 -3.4960 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3279 -4.7734 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3413 -4.8046 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1489 -6.2703 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1919 -4.4796 3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6502 -6.1025 2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
15 14 1 0 0 0 0
5 4 1 6 0 0 0
2 1 1 0 0 0 0
33 34 1 0 0 0 0
31 32 1 0 0 0 0
25 23 1 0 0 0 0
15 16 1 0 0 0 0
14 25 1 0 0 0 0
25 18 1 0 0 0 0
18 17 2 0 0 0 0
17 16 1 0 0 0 0
13 14 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
31 5 1 0 0 0 0
23 22 1 0 0 0 0
31 33 1 0 0 0 0
25 26 1 6 0 0 0
13 12 1 0 0 0 0
22 20 1 0 0 0 0
27 7 1 0 0 0 0
15 10 1 0 0 0 0
11 12 1 0 0 0 0
11 10 2 0 0 0 0
2 33 1 0 0 0 0
7 6 1 0 0 0 0
5 28 1 0 0 0 0
28 27 1 0 0 0 0
2 3 1 0 0 0 0
23 24 1 0 0 0 0
3 4 1 0 0 0 0
20 21 1 0 0 0 0
10 8 1 0 0 0 0
8 9 2 0 0 0 0
8 7 1 0 0 0 0
28 29 1 0 0 0 0
27 11 1 0 0 0 0
29 30 1 0 0 0 0
5 6 1 0 0 0 0
2 38 1 6 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
33 69 1 1 0 0 0
34 70 1 0 0 0 0
31 67 1 6 0 0 0
32 68 1 0 0 0 0
3 39 1 0 0 0 0
3 40 1 0 0 0 0
23 57 1 6 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
15 47 1 1 0 0 0
14 46 1 6 0 0 0
17 50 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
20 53 1 1 0 0 0
27 62 1 1 0 0 0
7 41 1 1 0 0 0
28 63 1 6 0 0 0
24 58 1 0 0 0 0
21 54 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
M END
> <DATABASE_ID>
NP0026641
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])[C@@]2([H])C3=C(C(=O)[C@@]2([H])O[C@@]11OC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H])[C@]1([H])C([H])([H])C([H])=C2C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C26H36O8/c1-11-10-33-26(24(32)21(11)30)17(9-27)20-15-5-6-16-14(19(15)22(31)23(20)34-26)4-3-12-7-13(28)8-18(29)25(12,16)2/h3,11,13-14,16-18,20-21,23-24,27-30,32H,4-10H2,1-2H3/t11-,13+,14+,16-,17+,18+,20+,21+,23-,24-,25-,26-/m0/s1
> <INCHI_KEY>
BIKUIZPELKRTDU-ISRWDAHOSA-N
> <FORMULA>
C26H36O8
> <MOLECULAR_WEIGHT>
476.566
> <EXACT_MASS>
476.241018119
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
70
> <JCHEM_AVERAGE_POLARIZABILITY>
50.71748721113148
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1'R,2S,3S,4R,4'S,5S,7'S,8'S,12'S,13'R,14'R,16'R)-3,4,14',16'-tetrahydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-2'(9'),18'-dien-3'-one
> <ALOGPS_LOGP>
0.22
> <JCHEM_LOGP>
-0.3323632866666676
> <ALOGPS_LOGS>
-2.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.171790766951336
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.288941789723525
> <JCHEM_PKA_STRONGEST_BASIC>
-2.6798784435499874
> <JCHEM_POLAR_SURFACE_AREA>
136.68
> <JCHEM_REFRACTIVITY>
122.44369999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.67e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,3S,4R,4'S,5S,7'S,8'S,12'S,13'R,14'R,16'R)-3,4,14',16'-tetrahydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-2'(9'),18'-dien-3'-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0026641 (Trillenogenin)
RDKit 3D
70 75 0 0 0 0 0 0 0 0999 V2000
-2.7947 -3.6457 2.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6279 -3.6201 1.8274 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0215 -2.2204 1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0732 -2.1799 0.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1702 -3.0424 1.1987 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6753 -2.6673 2.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5964 -1.5947 2.3107 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9455 -0.2448 2.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5040 0.1326 3.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8723 0.5587 1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4600 -0.1737 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 0.3223 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3619 1.8322 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 2.2481 -0.3526 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2610 1.9112 1.1644 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0935 2.0472 1.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8248 3.2989 1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5149 4.0816 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 5.3573 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8571 5.4093 -1.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4815 6.6745 -1.4166 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7527 5.2143 -2.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0169 3.9072 -2.0154 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0464 3.8522 -3.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 3.7437 -0.5627 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7742 4.7297 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9821 -1.5137 0.8325 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3108 -2.7409 0.2035 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3523 -3.8476 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9827 -4.2173 1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 -4.5027 1.2326 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6577 -5.4524 1.6524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5328 -4.6241 2.1947 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0153 -5.9742 2.1095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2945 -4.6193 2.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5435 -2.8923 2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4564 -3.4386 3.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0209 -3.8922 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7707 -1.5101 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6989 -1.8608 2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4626 -1.7247 2.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9488 -0.2211 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6534 0.1203 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2922 2.0711 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2294 2.3754 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2757 1.6009 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9593 2.6308 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7397 1.1876 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0601 2.0662 2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6406 3.5775 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1184 5.4692 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6452 6.2250 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 4.6357 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8586 6.6774 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0678 6.0726 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 5.2240 -3.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6658 3.0713 -2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6256 3.9045 -3.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1832 4.6528 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4666 5.7717 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 4.5545 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0719 -1.5125 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 -2.5078 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9156 -4.7363 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1378 -3.4960 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3279 -4.7734 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3413 -4.8046 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1489 -6.2703 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1919 -4.4796 3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6502 -6.1025 2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
15 14 1 0
5 4 1 6
2 1 1 0
33 34 1 0
31 32 1 0
25 23 1 0
15 16 1 0
14 25 1 0
25 18 1 0
18 17 2 0
17 16 1 0
13 14 1 0
18 19 1 0
19 20 1 0
31 5 1 0
23 22 1 0
31 33 1 0
25 26 1 6
13 12 1 0
22 20 1 0
27 7 1 0
15 10 1 0
11 12 1 0
11 10 2 0
2 33 1 0
7 6 1 0
5 28 1 0
28 27 1 0
2 3 1 0
23 24 1 0
3 4 1 0
20 21 1 0
10 8 1 0
8 9 2 0
8 7 1 0
28 29 1 0
27 11 1 0
29 30 1 0
5 6 1 0
2 38 1 6
1 35 1 0
1 36 1 0
1 37 1 0
33 69 1 1
34 70 1 0
31 67 1 6
32 68 1 0
3 39 1 0
3 40 1 0
23 57 1 6
13 44 1 0
13 45 1 0
12 42 1 0
12 43 1 0
15 47 1 1
14 46 1 6
17 50 1 0
16 48 1 0
16 49 1 0
19 51 1 0
19 52 1 0
22 55 1 0
22 56 1 0
26 59 1 0
26 60 1 0
26 61 1 0
20 53 1 1
27 62 1 1
7 41 1 1
28 63 1 6
24 58 1 0
21 54 1 0
29 64 1 0
29 65 1 0
30 66 1 0
M END
PDB for NP0026641 (Trillenogenin)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -2.795 -3.646 2.813 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.628 -3.620 1.827 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.022 -2.220 1.748 0.00 0.00 C+0 HETATM 4 O UNK 0 0.073 -2.180 0.833 0.00 0.00 O+0 HETATM 5 C UNK 0 1.170 -3.042 1.199 0.00 0.00 C+0 HETATM 6 O UNK 0 1.675 -2.667 2.489 0.00 0.00 O+0 HETATM 7 C UNK 0 2.596 -1.595 2.311 0.00 0.00 C+0 HETATM 8 C UNK 0 1.946 -0.245 2.571 0.00 0.00 C+0 HETATM 9 O UNK 0 1.504 0.133 3.648 0.00 0.00 O+0 HETATM 10 C UNK 0 1.872 0.559 1.339 0.00 0.00 C+0 HETATM 11 C UNK 0 2.460 -0.174 0.385 0.00 0.00 C+0 HETATM 12 C UNK 0 2.634 0.322 -1.012 0.00 0.00 C+0 HETATM 13 C UNK 0 2.362 1.832 -1.125 0.00 0.00 C+0 HETATM 14 C UNK 0 1.085 2.248 -0.353 0.00 0.00 C+0 HETATM 15 C UNK 0 1.261 1.911 1.164 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.094 2.047 1.873 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.825 3.299 1.496 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.515 4.082 0.447 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.292 5.357 0.206 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.857 5.409 -1.210 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.482 6.675 -1.417 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.753 5.214 -2.239 0.00 0.00 C+0 HETATM 23 C UNK 0 0.017 3.907 -2.015 0.00 0.00 C+0 HETATM 24 O UNK 0 1.046 3.852 -3.004 0.00 0.00 O+0 HETATM 25 C UNK 0 0.602 3.744 -0.563 0.00 0.00 C+0 HETATM 26 C UNK 0 1.774 4.730 -0.342 0.00 0.00 C+0 HETATM 27 C UNK 0 2.982 -1.514 0.833 0.00 0.00 C+0 HETATM 28 C UNK 0 2.311 -2.741 0.204 0.00 0.00 C+0 HETATM 29 C UNK 0 3.352 -3.848 0.009 0.00 0.00 C+0 HETATM 30 O UNK 0 3.983 -4.217 1.225 0.00 0.00 O+0 HETATM 31 C UNK 0 0.661 -4.503 1.233 0.00 0.00 C+0 HETATM 32 O UNK 0 1.658 -5.452 1.652 0.00 0.00 O+0 HETATM 33 C UNK 0 -0.533 -4.624 2.195 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.015 -5.974 2.110 0.00 0.00 O+0 HETATM 35 H UNK 0 -3.295 -4.619 2.811 0.00 0.00 H+0 HETATM 36 H UNK 0 -3.543 -2.892 2.546 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.456 -3.439 3.834 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.021 -3.892 0.838 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.771 -1.510 1.381 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.699 -1.861 2.732 0.00 0.00 H+0 HETATM 41 H UNK 0 3.463 -1.725 2.966 0.00 0.00 H+0 HETATM 42 H UNK 0 1.949 -0.221 -1.673 0.00 0.00 H+0 HETATM 43 H UNK 0 3.653 0.120 -1.359 0.00 0.00 H+0 HETATM 44 H UNK 0 2.292 2.071 -2.187 0.00 0.00 H+0 HETATM 45 H UNK 0 3.229 2.375 -0.729 0.00 0.00 H+0 HETATM 46 H UNK 0 0.276 1.601 -0.731 0.00 0.00 H+0 HETATM 47 H UNK 0 1.959 2.631 1.612 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.740 1.188 1.655 0.00 0.00 H+0 HETATM 49 H UNK 0 0.060 2.066 2.958 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.641 3.578 2.162 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.118 5.469 0.921 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.645 6.225 0.387 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.625 4.636 -1.331 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.859 6.677 -2.313 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.068 6.073 -2.236 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.183 5.224 -3.249 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.666 3.071 -2.218 0.00 0.00 H+0 HETATM 58 H UNK 0 0.626 3.905 -3.879 0.00 0.00 H+0 HETATM 59 H UNK 0 2.183 4.653 0.671 0.00 0.00 H+0 HETATM 60 H UNK 0 1.467 5.772 -0.479 0.00 0.00 H+0 HETATM 61 H UNK 0 2.595 4.555 -1.044 0.00 0.00 H+0 HETATM 62 H UNK 0 4.072 -1.513 0.709 0.00 0.00 H+0 HETATM 63 H UNK 0 1.900 -2.508 -0.787 0.00 0.00 H+0 HETATM 64 H UNK 0 2.916 -4.736 -0.459 0.00 0.00 H+0 HETATM 65 H UNK 0 4.138 -3.496 -0.670 0.00 0.00 H+0 HETATM 66 H UNK 0 3.328 -4.773 1.705 0.00 0.00 H+0 HETATM 67 H UNK 0 0.341 -4.805 0.227 0.00 0.00 H+0 HETATM 68 H UNK 0 1.149 -6.270 1.837 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.192 -4.480 3.228 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.650 -6.103 2.837 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 1 33 3 38 CONECT 3 2 4 39 40 CONECT 4 5 3 CONECT 5 4 31 28 6 CONECT 6 7 5 CONECT 7 27 6 8 41 CONECT 8 10 9 7 CONECT 9 8 CONECT 10 15 11 8 CONECT 11 12 10 27 CONECT 12 13 11 42 43 CONECT 13 14 12 44 45 CONECT 14 15 25 13 46 CONECT 15 14 16 10 47 CONECT 16 15 17 48 49 CONECT 17 18 16 50 CONECT 18 25 17 19 CONECT 19 18 20 51 52 CONECT 20 19 22 21 53 CONECT 21 20 54 CONECT 22 23 20 55 56 CONECT 23 25 22 24 57 CONECT 24 23 58 CONECT 25 23 14 18 26 CONECT 26 25 59 60 61 CONECT 27 7 28 11 62 CONECT 28 5 27 29 63 CONECT 29 28 30 64 65 CONECT 30 29 66 CONECT 31 32 5 33 67 CONECT 32 31 68 CONECT 33 34 31 2 69 CONECT 34 33 70 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 2 CONECT 39 3 CONECT 40 3 CONECT 41 7 CONECT 42 12 CONECT 43 12 CONECT 44 13 CONECT 45 13 CONECT 46 14 CONECT 47 15 CONECT 48 16 CONECT 49 16 CONECT 50 17 CONECT 51 19 CONECT 52 19 CONECT 53 20 CONECT 54 21 CONECT 55 22 CONECT 56 22 CONECT 57 23 CONECT 58 24 CONECT 59 26 CONECT 60 26 CONECT 61 26 CONECT 62 27 CONECT 63 28 CONECT 64 29 CONECT 65 29 CONECT 66 30 CONECT 67 31 CONECT 68 32 CONECT 69 33 CONECT 70 34 MASTER 0 0 0 0 0 0 0 0 70 0 150 0 END SMILES for NP0026641 (Trillenogenin)[H]OC([H])([H])[C@]1([H])[C@@]2([H])C3=C(C(=O)[C@@]2([H])O[C@@]11OC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H])[C@]1([H])C([H])([H])C([H])=C2C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H] INCHI for NP0026641 (Trillenogenin)InChI=1S/C26H36O8/c1-11-10-33-26(24(32)21(11)30)17(9-27)20-15-5-6-16-14(19(15)22(31)23(20)34-26)4-3-12-7-13(28)8-18(29)25(12,16)2/h3,11,13-14,16-18,20-21,23-24,27-30,32H,4-10H2,1-2H3/t11-,13+,14+,16-,17+,18+,20+,21+,23-,24-,25-,26-/m0/s1 3D Structure for NP0026641 (Trillenogenin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C26H36O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 476.5660 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 476.24102 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1'R,2S,3S,4R,4'S,5S,7'S,8'S,12'S,13'R,14'R,16'R)-3,4,14',16'-tetrahydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-2'(9'),18'-dien-3'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1'R,2S,3S,4R,4'S,5S,7'S,8'S,12'S,13'R,14'R,16'R)-3,4,14',16'-tetrahydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-2'(9'),18'-dien-3'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1([H])[C@@]2([H])C3=C(C(=O)[C@@]2([H])O[C@@]11OC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H])[C@]1([H])C([H])([H])C([H])=C2C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C26H36O8/c1-11-10-33-26(24(32)21(11)30)17(9-27)20-15-5-6-16-14(19(15)22(31)23(20)34-26)4-3-12-7-13(28)8-18(29)25(12,16)2/h3,11,13-14,16-18,20-21,23-24,27-30,32H,4-10H2,1-2H3/t11-,13+,14+,16-,17+,18+,20+,21+,23-,24-,25-,26-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BIKUIZPELKRTDU-ISRWDAHOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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