Showing NP-Card for Trillenoside C (NP0026642)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 18:28:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:52:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0026642 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trillenoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trillenoside C is found in Trillium kamtschaticum. Trillenoside C was first documented in 2003 (Ono, M., et al.). Based on a literature review very few articles have been published on Trillenoside C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0026642 (Trillenoside C)
Mrv1652306192120283D
107114 0 0 0 0 999 V2000
6.4764 6.3781 -5.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5017 6.1192 -4.7627 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2256 5.4530 -5.2725 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2974 5.2165 -4.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8068 4.3634 -3.1825 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0867 3.0617 -3.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8491 2.3617 -3.7706 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9663 0.9306 -3.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 0.0957 -3.7336 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0381 0.6704 -2.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 1.8499 -1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5018 1.9936 -0.7563 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4654 0.7512 0.1504 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4627 -0.5696 -0.6593 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7793 -0.6384 -1.4993 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6958 -1.8093 -2.4871 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2163 -3.0735 -1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5997 -3.1395 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2111 -4.4837 -0.0853 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2741 -4.5355 0.2560 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5735 -5.7603 0.9245 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6720 -3.3819 1.1660 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3047 -2.0129 0.5703 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6320 -0.9628 1.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0249 -0.7725 1.7582 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7939 -0.6485 0.5536 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7372 0.6590 -0.0090 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4273 1.6805 0.8954 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7384 2.9344 0.7972 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4504 1.2112 2.3542 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6026 2.3618 3.2076 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1581 0.4647 2.6883 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2171 0.1339 4.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9826 -0.3819 4.6038 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0081 -1.8075 4.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4657 -2.5410 5.5856 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1875 -3.9591 5.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2099 -1.8500 6.1286 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4667 -2.6015 7.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6012 -0.4908 6.7271 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5073 0.4218 6.5871 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8444 0.1125 6.0593 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7880 1.5464 6.1367 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2275 -1.8983 0.1818 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1083 -1.8858 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8775 3.0017 -2.7708 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7125 4.1172 -2.1312 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9140 5.3838 -1.8199 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0023 5.1468 -0.7591 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1016 4.9394 -2.5711 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7090 4.0252 -1.6410 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1263 5.2499 -3.6702 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2443 5.9285 -3.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3711 6.9015 -5.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0098 7.0007 -6.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7946 5.4411 -6.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2421 7.0902 -4.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4382 4.5104 -5.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7259 6.1078 -5.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 2.3743 -4.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7668 2.8446 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4959 2.1812 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3442 0.7782 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 0.8456 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3725 -0.4962 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -0.8183 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6890 -2.0082 -2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0337 -1.5698 -3.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4244 -3.9839 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4420 -5.3002 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8118 -4.6999 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8757 -4.5007 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3964 -6.4842 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 -3.4498 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2232 -3.4996 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8875 -1.8746 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4069 -1.6497 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6956 0.9296 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2453 0.6291 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4547 1.8610 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9880 3.4131 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3127 0.5582 2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3461 2.0524 4.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3123 1.1528 2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1379 0.0061 4.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2326 -2.6089 6.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3861 -3.9656 4.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0756 -4.3809 4.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8987 -4.6174 5.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5081 -1.6884 5.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8685 -3.3790 6.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7830 -0.5688 7.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2437 0.0178 7.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7385 -0.2005 6.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8322 1.7607 6.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8569 -1.0539 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1718 -1.8020 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9931 -2.7978 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9983 3.3914 -3.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 3.7277 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5811 6.1940 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3381 5.7233 -2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5201 5.9771 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8897 5.8618 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6982 3.1487 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5187 4.3175 -4.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4595 5.4332 -2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
44 45 1 1 0 0 0
13 12 1 0 0 0 0
22 20 1 0 0 0 0
46 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 52 1 0 0 0 0
7 6 1 0 0 0 0
5 47 1 0 0 0 0
47 46 1 0 0 0 0
2 3 1 0 0 0 0
23 24 1 0 0 0 0
20 21 1 0 0 0 0
3 4 1 0 0 0 0
8 9 2 0 0 0 0
10 8 1 0 0 0 0
47 48 1 0 0 0 0
8 7 1 0 0 0 0
48 49 1 0 0 0 0
46 11 1 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
52 53 1 0 0 0 0
50 51 1 0 0 0 0
44 23 1 0 0 0 0
15 16 1 0 0 0 0
14 44 1 0 0 0 0
44 18 1 0 0 0 0
18 17 2 0 0 0 0
40 38 1 0 0 0 0
40 42 1 0 0 0 0
42 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 38 1 0 0 0 0
34 33 1 0 0 0 0
40 41 1 0 0 0 0
17 16 1 0 0 0 0
14 13 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
50 5 1 0 0 0 0
23 22 1 0 0 0 0
50 52 1 0 0 0 0
32 25 1 0 0 0 0
32 30 1 0 0 0 0
28 30 1 0 0 0 0
28 27 1 0 0 0 0
27 26 1 0 0 0 0
26 25 1 0 0 0 0
28 29 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
5 6 1 0 0 0 0
38 39 1 0 0 0 0
36 37 1 0 0 0 0
42 43 1 0 0 0 0
25 24 1 0 0 0 0
21 73 1 0 0 0 0
2 57 1 1 0 0 0
1 54 1 0 0 0 0
1 55 1 0 0 0 0
1 56 1 0 0 0 0
52106 1 6 0 0 0
53107 1 0 0 0 0
50104 1 1 0 0 0
51105 1 0 0 0 0
3 58 1 0 0 0 0
3 59 1 0 0 0 0
23 76 1 6 0 0 0
13 63 1 0 0 0 0
13 64 1 0 0 0 0
12 61 1 0 0 0 0
12 62 1 0 0 0 0
15 66 1 1 0 0 0
14 65 1 6 0 0 0
17 69 1 0 0 0 0
16 67 1 0 0 0 0
16 68 1 0 0 0 0
19 70 1 0 0 0 0
19 71 1 0 0 0 0
22 74 1 0 0 0 0
22 75 1 0 0 0 0
45 96 1 0 0 0 0
45 97 1 0 0 0 0
45 98 1 0 0 0 0
20 72 1 6 0 0 0
46 99 1 6 0 0 0
7 60 1 6 0 0 0
47100 1 1 0 0 0
48101 1 0 0 0 0
48102 1 0 0 0 0
49103 1 0 0 0 0
25 77 1 1 0 0 0
43 95 1 0 0 0 0
39 91 1 0 0 0 0
38 90 1 6 0 0 0
34 85 1 6 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
37 89 1 0 0 0 0
36 86 1 1 0 0 0
42 94 1 1 0 0 0
40 92 1 1 0 0 0
41 93 1 0 0 0 0
29 81 1 0 0 0 0
28 80 1 6 0 0 0
30 82 1 6 0 0 0
31 83 1 0 0 0 0
32 84 1 1 0 0 0
27 78 1 0 0 0 0
27 79 1 0 0 0 0
M END
3D MOL for NP0026642 (Trillenoside C)
RDKit 3D
107114 0 0 0 0 0 0 0 0999 V2000
6.4764 6.3781 -5.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5017 6.1192 -4.7627 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2256 5.4530 -5.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2974 5.2165 -4.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8068 4.3634 -3.1825 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0867 3.0617 -3.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8491 2.3617 -3.7706 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9663 0.9306 -3.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 0.0957 -3.7336 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0381 0.6704 -2.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 1.8499 -1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5018 1.9936 -0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4654 0.7512 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4627 -0.5696 -0.6593 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7793 -0.6384 -1.4993 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6958 -1.8093 -2.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2163 -3.0735 -1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5997 -3.1395 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2111 -4.4837 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2741 -4.5355 0.2560 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5735 -5.7603 0.9245 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6720 -3.3819 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3047 -2.0129 0.5703 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6320 -0.9628 1.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0249 -0.7725 1.7582 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7939 -0.6485 0.5536 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7372 0.6590 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4273 1.6805 0.8954 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7384 2.9344 0.7972 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4504 1.2112 2.3542 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6026 2.3618 3.2076 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1581 0.4647 2.6883 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2171 0.1339 4.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9826 -0.3819 4.6038 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0081 -1.8075 4.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4657 -2.5410 5.5856 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1875 -3.9591 5.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2099 -1.8500 6.1286 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4667 -2.6015 7.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6012 -0.4908 6.7271 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5073 0.4218 6.5871 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8444 0.1125 6.0593 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7880 1.5464 6.1367 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2275 -1.8983 0.1818 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1083 -1.8858 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8775 3.0017 -2.7708 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7125 4.1172 -2.1312 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9140 5.3838 -1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0023 5.1468 -0.7591 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1016 4.9394 -2.5711 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7090 4.0252 -1.6410 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1263 5.2499 -3.6702 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2443 5.9285 -3.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3711 6.9015 -5.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0098 7.0007 -6.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7946 5.4411 -6.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2421 7.0902 -4.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4382 4.5104 -5.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7259 6.1078 -5.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 2.3743 -4.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7668 2.8446 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4959 2.1812 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3442 0.7782 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 0.8456 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3725 -0.4962 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -0.8183 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6890 -2.0082 -2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0337 -1.5698 -3.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4244 -3.9839 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4420 -5.3002 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8118 -4.6999 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8757 -4.5007 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3964 -6.4842 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 -3.4498 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2232 -3.4996 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8875 -1.8746 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4069 -1.6497 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6956 0.9296 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2453 0.6291 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4547 1.8610 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9880 3.4131 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3127 0.5582 2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3461 2.0524 4.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3123 1.1528 2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1379 0.0061 4.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2326 -2.6089 6.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3861 -3.9656 4.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0756 -4.3809 4.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8987 -4.6174 5.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5081 -1.6884 5.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8685 -3.3790 6.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7830 -0.5688 7.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2437 0.0178 7.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7385 -0.2005 6.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8322 1.7607 6.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8569 -1.0539 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1718 -1.8020 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9931 -2.7978 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9983 3.3914 -3.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 3.7277 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5811 6.1940 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3381 5.7233 -2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5201 5.9771 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8897 5.8618 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6982 3.1487 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5187 4.3175 -4.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4595 5.4332 -2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
44 45 1 1
13 12 1 0
22 20 1 0
46 7 1 0
15 10 1 0
11 12 1 0
11 10 2 0
2 52 1 0
7 6 1 0
5 47 1 0
47 46 1 0
2 3 1 0
23 24 1 0
20 21 1 0
3 4 1 0
8 9 2 0
10 8 1 0
47 48 1 0
8 7 1 0
48 49 1 0
46 11 1 0
15 14 1 0
5 4 1 6
2 1 1 0
52 53 1 0
50 51 1 0
44 23 1 0
15 16 1 0
14 44 1 0
44 18 1 0
18 17 2 0
40 38 1 0
40 42 1 0
42 34 1 0
34 35 1 0
35 36 1 0
36 38 1 0
34 33 1 0
40 41 1 0
17 16 1 0
14 13 1 0
18 19 1 0
19 20 1 0
50 5 1 0
23 22 1 0
50 52 1 0
32 25 1 0
32 30 1 0
28 30 1 0
28 27 1 0
27 26 1 0
26 25 1 0
28 29 1 0
30 31 1 0
32 33 1 0
5 6 1 0
38 39 1 0
36 37 1 0
42 43 1 0
25 24 1 0
21 73 1 0
2 57 1 1
1 54 1 0
1 55 1 0
1 56 1 0
52106 1 6
53107 1 0
50104 1 1
51105 1 0
3 58 1 0
3 59 1 0
23 76 1 6
13 63 1 0
13 64 1 0
12 61 1 0
12 62 1 0
15 66 1 1
14 65 1 6
17 69 1 0
16 67 1 0
16 68 1 0
19 70 1 0
19 71 1 0
22 74 1 0
22 75 1 0
45 96 1 0
45 97 1 0
45 98 1 0
20 72 1 6
46 99 1 6
7 60 1 6
47100 1 1
48101 1 0
48102 1 0
49103 1 0
25 77 1 1
43 95 1 0
39 91 1 0
38 90 1 6
34 85 1 6
37 87 1 0
37 88 1 0
37 89 1 0
36 86 1 1
42 94 1 1
40 92 1 1
41 93 1 0
29 81 1 0
28 80 1 6
30 82 1 6
31 83 1 0
32 84 1 1
27 78 1 0
27 79 1 0
M END
3D SDF for NP0026642 (Trillenoside C)
Mrv1652306192120283D
107114 0 0 0 0 999 V2000
6.4764 6.3781 -5.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5017 6.1192 -4.7627 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2256 5.4530 -5.2725 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2974 5.2165 -4.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8068 4.3634 -3.1825 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0867 3.0617 -3.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8491 2.3617 -3.7706 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9663 0.9306 -3.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 0.0957 -3.7336 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0381 0.6704 -2.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 1.8499 -1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5018 1.9936 -0.7563 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4654 0.7512 0.1504 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4627 -0.5696 -0.6593 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7793 -0.6384 -1.4993 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6958 -1.8093 -2.4871 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2163 -3.0735 -1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5997 -3.1395 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2111 -4.4837 -0.0853 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2741 -4.5355 0.2560 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5735 -5.7603 0.9245 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6720 -3.3819 1.1660 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3047 -2.0129 0.5703 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6320 -0.9628 1.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0249 -0.7725 1.7582 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7939 -0.6485 0.5536 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7372 0.6590 -0.0090 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4273 1.6805 0.8954 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7384 2.9344 0.7972 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4504 1.2112 2.3542 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6026 2.3618 3.2076 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1581 0.4647 2.6883 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2171 0.1339 4.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9826 -0.3819 4.6038 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0081 -1.8075 4.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4657 -2.5410 5.5856 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1875 -3.9591 5.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2099 -1.8500 6.1286 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4667 -2.6015 7.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6012 -0.4908 6.7271 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5073 0.4218 6.5871 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8444 0.1125 6.0593 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7880 1.5464 6.1367 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2275 -1.8983 0.1818 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1083 -1.8858 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8775 3.0017 -2.7708 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7125 4.1172 -2.1312 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9140 5.3838 -1.8199 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0023 5.1468 -0.7591 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1016 4.9394 -2.5711 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7090 4.0252 -1.6410 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1263 5.2499 -3.6702 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2443 5.9285 -3.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3711 6.9015 -5.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0098 7.0007 -6.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7946 5.4411 -6.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2421 7.0902 -4.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4382 4.5104 -5.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7259 6.1078 -5.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 2.3743 -4.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7668 2.8446 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4959 2.1812 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3442 0.7782 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 0.8456 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3725 -0.4962 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -0.8183 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6890 -2.0082 -2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0337 -1.5698 -3.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4244 -3.9839 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4420 -5.3002 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8118 -4.6999 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8757 -4.5007 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3964 -6.4842 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 -3.4498 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2232 -3.4996 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8875 -1.8746 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4069 -1.6497 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6956 0.9296 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2453 0.6291 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4547 1.8610 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9880 3.4131 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3127 0.5582 2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3461 2.0524 4.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3123 1.1528 2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1379 0.0061 4.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2326 -2.6089 6.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3861 -3.9656 4.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0756 -4.3809 4.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8987 -4.6174 5.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5081 -1.6884 5.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8685 -3.3790 6.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7830 -0.5688 7.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2437 0.0178 7.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7385 -0.2005 6.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8322 1.7607 6.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8569 -1.0539 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1718 -1.8020 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9931 -2.7978 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9983 3.3914 -3.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 3.7277 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5811 6.1940 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3381 5.7233 -2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5201 5.9771 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8897 5.8618 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6982 3.1487 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5187 4.3175 -4.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4595 5.4332 -2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
44 45 1 1 0 0 0
13 12 1 0 0 0 0
22 20 1 0 0 0 0
46 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 52 1 0 0 0 0
7 6 1 0 0 0 0
5 47 1 0 0 0 0
47 46 1 0 0 0 0
2 3 1 0 0 0 0
23 24 1 0 0 0 0
20 21 1 0 0 0 0
3 4 1 0 0 0 0
8 9 2 0 0 0 0
10 8 1 0 0 0 0
47 48 1 0 0 0 0
8 7 1 0 0 0 0
48 49 1 0 0 0 0
46 11 1 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
52 53 1 0 0 0 0
50 51 1 0 0 0 0
44 23 1 0 0 0 0
15 16 1 0 0 0 0
14 44 1 0 0 0 0
44 18 1 0 0 0 0
18 17 2 0 0 0 0
40 38 1 0 0 0 0
40 42 1 0 0 0 0
42 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 38 1 0 0 0 0
34 33 1 0 0 0 0
40 41 1 0 0 0 0
17 16 1 0 0 0 0
14 13 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
50 5 1 0 0 0 0
23 22 1 0 0 0 0
50 52 1 0 0 0 0
32 25 1 0 0 0 0
32 30 1 0 0 0 0
28 30 1 0 0 0 0
28 27 1 0 0 0 0
27 26 1 0 0 0 0
26 25 1 0 0 0 0
28 29 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
5 6 1 0 0 0 0
38 39 1 0 0 0 0
36 37 1 0 0 0 0
42 43 1 0 0 0 0
25 24 1 0 0 0 0
21 73 1 0 0 0 0
2 57 1 1 0 0 0
1 54 1 0 0 0 0
1 55 1 0 0 0 0
1 56 1 0 0 0 0
52106 1 6 0 0 0
53107 1 0 0 0 0
50104 1 1 0 0 0
51105 1 0 0 0 0
3 58 1 0 0 0 0
3 59 1 0 0 0 0
23 76 1 6 0 0 0
13 63 1 0 0 0 0
13 64 1 0 0 0 0
12 61 1 0 0 0 0
12 62 1 0 0 0 0
15 66 1 1 0 0 0
14 65 1 6 0 0 0
17 69 1 0 0 0 0
16 67 1 0 0 0 0
16 68 1 0 0 0 0
19 70 1 0 0 0 0
19 71 1 0 0 0 0
22 74 1 0 0 0 0
22 75 1 0 0 0 0
45 96 1 0 0 0 0
45 97 1 0 0 0 0
45 98 1 0 0 0 0
20 72 1 6 0 0 0
46 99 1 6 0 0 0
7 60 1 6 0 0 0
47100 1 1 0 0 0
48101 1 0 0 0 0
48102 1 0 0 0 0
49103 1 0 0 0 0
25 77 1 1 0 0 0
43 95 1 0 0 0 0
39 91 1 0 0 0 0
38 90 1 6 0 0 0
34 85 1 6 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
37 89 1 0 0 0 0
36 86 1 1 0 0 0
42 94 1 1 0 0 0
40 92 1 1 0 0 0
41 93 1 0 0 0 0
29 81 1 0 0 0 0
28 80 1 6 0 0 0
30 82 1 6 0 0 0
31 83 1 0 0 0 0
32 84 1 1 0 0 0
27 78 1 0 0 0 0
27 79 1 0 0 0 0
M END
> <DATABASE_ID>
NP0026642
> <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[C@]4([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C37H54O16/c1-13-11-49-37(33(47)25(13)41)20(10-38)24-18-6-7-19-17(23(18)28(44)31(24)53-37)5-4-15-8-16(39)9-22(36(15,19)3)51-35-32(27(43)21(40)12-48-35)52-34-30(46)29(45)26(42)14(2)50-34/h4,13-14,16-17,19-22,24-27,29-35,38-43,45-47H,5-12H2,1-3H3/t13-,14-,16+,17+,19-,20-,21-,22+,24-,25+,26-,27-,29+,30+,31+,32+,33-,34-,35-,36-,37-/m0/s1
> <INCHI_KEY>
MQZAFJLDPZJMKO-PSEFMIKJSA-N
> <FORMULA>
C37H54O16
> <MOLECULAR_WEIGHT>
754.823
> <EXACT_MASS>
754.341185659
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
107
> <JCHEM_AVERAGE_POLARIZABILITY>
77.93282842828248
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1'R,2S,3S,4R,4'R,5S,7'R,8'R,12'S,13'R,14'R,16'R)-14'-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4,16'-trihydroxy-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>
-0.73
> <JCHEM_LOGP>
-2.196789669333336
> <ALOGPS_LOGS>
-2.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.396298341214642
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.900580620079289
> <JCHEM_PKA_STRONGEST_BASIC>
-2.750475570398815
> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999995
> <JCHEM_REFRACTIVITY>
179.76410000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.23e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,3S,4R,4'R,5S,7'R,8'R,12'S,13'R,14'R,16'R)-14'-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4,16'-trihydroxy-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 NP0026642 (Trillenoside C)
RDKit 3D
107114 0 0 0 0 0 0 0 0999 V2000
6.4764 6.3781 -5.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5017 6.1192 -4.7627 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2256 5.4530 -5.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2974 5.2165 -4.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8068 4.3634 -3.1825 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0867 3.0617 -3.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8491 2.3617 -3.7706 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9663 0.9306 -3.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 0.0957 -3.7336 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0381 0.6704 -2.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 1.8499 -1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5018 1.9936 -0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4654 0.7512 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4627 -0.5696 -0.6593 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7793 -0.6384 -1.4993 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6958 -1.8093 -2.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2163 -3.0735 -1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5997 -3.1395 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2111 -4.4837 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2741 -4.5355 0.2560 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5735 -5.7603 0.9245 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6720 -3.3819 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3047 -2.0129 0.5703 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6320 -0.9628 1.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0249 -0.7725 1.7582 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7939 -0.6485 0.5536 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7372 0.6590 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4273 1.6805 0.8954 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7384 2.9344 0.7972 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4504 1.2112 2.3542 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6026 2.3618 3.2076 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1581 0.4647 2.6883 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2171 0.1339 4.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9826 -0.3819 4.6038 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0081 -1.8075 4.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4657 -2.5410 5.5856 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1875 -3.9591 5.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2099 -1.8500 6.1286 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4667 -2.6015 7.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6012 -0.4908 6.7271 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5073 0.4218 6.5871 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8444 0.1125 6.0593 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7880 1.5464 6.1367 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2275 -1.8983 0.1818 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1083 -1.8858 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8775 3.0017 -2.7708 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7125 4.1172 -2.1312 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9140 5.3838 -1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0023 5.1468 -0.7591 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1016 4.9394 -2.5711 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7090 4.0252 -1.6410 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1263 5.2499 -3.6702 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2443 5.9285 -3.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3711 6.9015 -5.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0098 7.0007 -6.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7946 5.4411 -6.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2421 7.0902 -4.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4382 4.5104 -5.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7259 6.1078 -5.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 2.3743 -4.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7668 2.8446 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4959 2.1812 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3442 0.7782 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 0.8456 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3725 -0.4962 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -0.8183 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6890 -2.0082 -2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0337 -1.5698 -3.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4244 -3.9839 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4420 -5.3002 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8118 -4.6999 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8757 -4.5007 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3964 -6.4842 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 -3.4498 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2232 -3.4996 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8875 -1.8746 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4069 -1.6497 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6956 0.9296 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2453 0.6291 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4547 1.8610 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9880 3.4131 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3127 0.5582 2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3461 2.0524 4.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3123 1.1528 2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1379 0.0061 4.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2326 -2.6089 6.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3861 -3.9656 4.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0756 -4.3809 4.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8987 -4.6174 5.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5081 -1.6884 5.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8685 -3.3790 6.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7830 -0.5688 7.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2437 0.0178 7.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7385 -0.2005 6.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8322 1.7607 6.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8569 -1.0539 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1718 -1.8020 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9931 -2.7978 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9983 3.3914 -3.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 3.7277 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5811 6.1940 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3381 5.7233 -2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5201 5.9771 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8897 5.8618 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6982 3.1487 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5187 4.3175 -4.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4595 5.4332 -2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
44 45 1 1
13 12 1 0
22 20 1 0
46 7 1 0
15 10 1 0
11 12 1 0
11 10 2 0
2 52 1 0
7 6 1 0
5 47 1 0
47 46 1 0
2 3 1 0
23 24 1 0
20 21 1 0
3 4 1 0
8 9 2 0
10 8 1 0
47 48 1 0
8 7 1 0
48 49 1 0
46 11 1 0
15 14 1 0
5 4 1 6
2 1 1 0
52 53 1 0
50 51 1 0
44 23 1 0
15 16 1 0
14 44 1 0
44 18 1 0
18 17 2 0
40 38 1 0
40 42 1 0
42 34 1 0
34 35 1 0
35 36 1 0
36 38 1 0
34 33 1 0
40 41 1 0
17 16 1 0
14 13 1 0
18 19 1 0
19 20 1 0
50 5 1 0
23 22 1 0
50 52 1 0
32 25 1 0
32 30 1 0
28 30 1 0
28 27 1 0
27 26 1 0
26 25 1 0
28 29 1 0
30 31 1 0
32 33 1 0
5 6 1 0
38 39 1 0
36 37 1 0
42 43 1 0
25 24 1 0
21 73 1 0
2 57 1 1
1 54 1 0
1 55 1 0
1 56 1 0
52106 1 6
53107 1 0
50104 1 1
51105 1 0
3 58 1 0
3 59 1 0
23 76 1 6
13 63 1 0
13 64 1 0
12 61 1 0
12 62 1 0
15 66 1 1
14 65 1 6
17 69 1 0
16 67 1 0
16 68 1 0
19 70 1 0
19 71 1 0
22 74 1 0
22 75 1 0
45 96 1 0
45 97 1 0
45 98 1 0
20 72 1 6
46 99 1 6
7 60 1 6
47100 1 1
48101 1 0
48102 1 0
49103 1 0
25 77 1 1
43 95 1 0
39 91 1 0
38 90 1 6
34 85 1 6
37 87 1 0
37 88 1 0
37 89 1 0
36 86 1 1
42 94 1 1
40 92 1 1
41 93 1 0
29 81 1 0
28 80 1 6
30 82 1 6
31 83 1 0
32 84 1 1
27 78 1 0
27 79 1 0
M END
PDB for NP0026642 (Trillenoside C)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 6.476 6.378 -5.910 0.00 0.00 C+0 HETATM 2 C UNK 0 5.502 6.119 -4.763 0.00 0.00 C+0 HETATM 3 C UNK 0 4.226 5.453 -5.272 0.00 0.00 C+0 HETATM 4 O UNK 0 3.297 5.216 -4.212 0.00 0.00 O+0 HETATM 5 C UNK 0 3.807 4.363 -3.183 0.00 0.00 C+0 HETATM 6 O UNK 0 4.087 3.062 -3.719 0.00 0.00 O+0 HETATM 7 C UNK 0 2.849 2.362 -3.771 0.00 0.00 C+0 HETATM 8 C UNK 0 2.966 0.931 -3.289 0.00 0.00 C+0 HETATM 9 O UNK 0 3.740 0.096 -3.734 0.00 0.00 O+0 HETATM 10 C UNK 0 2.038 0.670 -2.178 0.00 0.00 C+0 HETATM 11 C UNK 0 1.476 1.850 -1.881 0.00 0.00 C+0 HETATM 12 C UNK 0 0.502 1.994 -0.756 0.00 0.00 C+0 HETATM 13 C UNK 0 0.465 0.751 0.150 0.00 0.00 C+0 HETATM 14 C UNK 0 0.463 -0.570 -0.659 0.00 0.00 C+0 HETATM 15 C UNK 0 1.779 -0.638 -1.499 0.00 0.00 C+0 HETATM 16 C UNK 0 1.696 -1.809 -2.487 0.00 0.00 C+0 HETATM 17 C UNK 0 1.216 -3.074 -1.847 0.00 0.00 C+0 HETATM 18 C UNK 0 0.600 -3.139 -0.655 0.00 0.00 C+0 HETATM 19 C UNK 0 0.211 -4.484 -0.085 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.274 -4.535 0.256 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.573 -5.760 0.925 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.672 -3.382 1.166 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.305 -2.013 0.570 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.632 -0.963 1.487 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.025 -0.773 1.758 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.794 -0.649 0.554 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.737 0.659 -0.009 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.427 1.681 0.895 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.738 2.934 0.797 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.450 1.211 2.354 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.603 2.362 3.208 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.158 0.465 2.688 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.217 0.134 4.089 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.983 -0.382 4.604 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.008 -1.808 4.482 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.466 -2.541 5.586 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.188 -3.959 5.100 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.210 -1.850 6.129 0.00 0.00 C+0 HETATM 39 O UNK 0 0.467 -2.602 7.136 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.601 -0.491 6.727 0.00 0.00 C+0 HETATM 41 O UNK 0 0.507 0.422 6.587 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.844 0.113 6.059 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.788 1.546 6.137 0.00 0.00 O+0 HETATM 44 C UNK 0 0.228 -1.898 0.182 0.00 0.00 C+0 HETATM 45 C UNK 0 1.108 -1.886 1.457 0.00 0.00 C+0 HETATM 46 C UNK 0 1.878 3.002 -2.771 0.00 0.00 C+0 HETATM 47 C UNK 0 2.712 4.117 -2.131 0.00 0.00 C+0 HETATM 48 C UNK 0 1.914 5.384 -1.820 0.00 0.00 C+0 HETATM 49 O UNK 0 1.002 5.147 -0.759 0.00 0.00 O+0 HETATM 50 C UNK 0 5.102 4.939 -2.571 0.00 0.00 C+0 HETATM 51 O UNK 0 5.709 4.025 -1.641 0.00 0.00 O+0 HETATM 52 C UNK 0 6.126 5.250 -3.670 0.00 0.00 C+0 HETATM 53 O UNK 0 7.244 5.928 -3.086 0.00 0.00 O+0 HETATM 54 H UNK 0 7.371 6.902 -5.558 0.00 0.00 H+0 HETATM 55 H UNK 0 6.010 7.001 -6.681 0.00 0.00 H+0 HETATM 56 H UNK 0 6.795 5.441 -6.380 0.00 0.00 H+0 HETATM 57 H UNK 0 5.242 7.090 -4.319 0.00 0.00 H+0 HETATM 58 H UNK 0 4.438 4.510 -5.791 0.00 0.00 H+0 HETATM 59 H UNK 0 3.726 6.108 -5.995 0.00 0.00 H+0 HETATM 60 H UNK 0 2.451 2.374 -4.791 0.00 0.00 H+0 HETATM 61 H UNK 0 0.767 2.845 -0.125 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.496 2.181 -1.170 0.00 0.00 H+0 HETATM 63 H UNK 0 1.344 0.778 0.808 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.409 0.846 0.795 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.373 -0.496 -1.375 0.00 0.00 H+0 HETATM 66 H UNK 0 2.625 -0.818 -0.822 0.00 0.00 H+0 HETATM 67 H UNK 0 2.689 -2.008 -2.906 0.00 0.00 H+0 HETATM 68 H UNK 0 1.034 -1.570 -3.329 0.00 0.00 H+0 HETATM 69 H UNK 0 1.424 -3.984 -2.407 0.00 0.00 H+0 HETATM 70 H UNK 0 0.442 -5.300 -0.782 0.00 0.00 H+0 HETATM 71 H UNK 0 0.812 -4.700 0.807 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.876 -4.501 -0.661 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.396 -6.484 0.299 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.751 -3.450 1.349 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.223 -3.500 2.158 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.888 -1.875 -0.350 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.407 -1.650 2.288 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.696 0.930 -0.217 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.245 0.629 -0.979 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.455 1.861 0.560 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.988 3.413 1.618 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.313 0.558 2.536 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.346 2.052 4.102 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.312 1.153 2.554 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.138 0.006 4.020 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.233 -2.609 6.368 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.386 -3.966 4.354 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.076 -4.381 4.617 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.899 -4.617 5.925 0.00 0.00 H+0 HETATM 90 H UNK 0 0.508 -1.688 5.314 0.00 0.00 H+0 HETATM 91 H UNK 0 0.869 -3.379 6.708 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.783 -0.569 7.806 0.00 0.00 H+0 HETATM 93 H UNK 0 1.244 0.018 7.088 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.739 -0.201 6.613 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.832 1.761 6.194 0.00 0.00 H+0 HETATM 96 H UNK 0 0.857 -1.054 2.122 0.00 0.00 H+0 HETATM 97 H UNK 0 2.172 -1.802 1.208 0.00 0.00 H+0 HETATM 98 H UNK 0 0.993 -2.798 2.051 0.00 0.00 H+0 HETATM 99 H UNK 0 0.998 3.391 -3.298 0.00 0.00 H+0 HETATM 100 H UNK 0 3.151 3.728 -1.202 0.00 0.00 H+0 HETATM 101 H UNK 0 2.581 6.194 -1.510 0.00 0.00 H+0 HETATM 102 H UNK 0 1.338 5.723 -2.687 0.00 0.00 H+0 HETATM 103 H UNK 0 0.520 5.977 -0.598 0.00 0.00 H+0 HETATM 104 H UNK 0 4.890 5.862 -2.018 0.00 0.00 H+0 HETATM 105 H UNK 0 5.698 3.149 -2.077 0.00 0.00 H+0 HETATM 106 H UNK 0 6.519 4.317 -4.095 0.00 0.00 H+0 HETATM 107 H UNK 0 7.460 5.433 -2.271 0.00 0.00 H+0 CONECT 1 2 54 55 56 CONECT 2 52 3 1 57 CONECT 3 2 4 58 59 CONECT 4 3 5 CONECT 5 47 4 50 6 CONECT 6 7 5 CONECT 7 46 6 8 60 CONECT 8 9 10 7 CONECT 9 8 CONECT 10 15 11 8 CONECT 11 12 10 46 CONECT 12 13 11 61 62 CONECT 13 12 14 63 64 CONECT 14 15 44 13 65 CONECT 15 10 14 16 66 CONECT 16 15 17 67 68 CONECT 17 18 16 69 CONECT 18 44 17 19 CONECT 19 18 20 70 71 CONECT 20 22 21 19 72 CONECT 21 20 73 CONECT 22 20 23 74 75 CONECT 23 24 44 22 76 CONECT 24 23 25 CONECT 25 32 26 24 77 CONECT 26 27 25 CONECT 27 28 26 78 79 CONECT 28 30 27 29 80 CONECT 29 28 81 CONECT 30 32 28 31 82 CONECT 31 30 83 CONECT 32 25 30 33 84 CONECT 33 34 32 CONECT 34 42 35 33 85 CONECT 35 34 36 CONECT 36 35 38 37 86 CONECT 37 36 87 88 89 CONECT 38 40 36 39 90 CONECT 39 38 91 CONECT 40 38 42 41 92 CONECT 41 40 93 CONECT 42 40 34 43 94 CONECT 43 42 95 CONECT 44 45 23 14 18 CONECT 45 44 96 97 98 CONECT 46 7 47 11 99 CONECT 47 5 46 48 100 CONECT 48 47 49 101 102 CONECT 49 48 103 CONECT 50 51 5 52 104 CONECT 51 50 105 CONECT 52 2 53 50 106 CONECT 53 52 107 CONECT 54 1 CONECT 55 1 CONECT 56 1 CONECT 57 2 CONECT 58 3 CONECT 59 3 CONECT 60 7 CONECT 61 12 CONECT 62 12 CONECT 63 13 CONECT 64 13 CONECT 65 14 CONECT 66 15 CONECT 67 16 CONECT 68 16 CONECT 69 17 CONECT 70 19 CONECT 71 19 CONECT 72 20 CONECT 73 21 CONECT 74 22 CONECT 75 22 CONECT 76 23 CONECT 77 25 CONECT 78 27 CONECT 79 27 CONECT 80 28 CONECT 81 29 CONECT 82 30 CONECT 83 31 CONECT 84 32 CONECT 85 34 CONECT 86 36 CONECT 87 37 CONECT 88 37 CONECT 89 37 CONECT 90 38 CONECT 91 39 CONECT 92 40 CONECT 93 41 CONECT 94 42 CONECT 95 43 CONECT 96 45 CONECT 97 45 CONECT 98 45 CONECT 99 46 CONECT 100 47 CONECT 101 48 CONECT 102 48 CONECT 103 49 CONECT 104 50 CONECT 105 51 CONECT 106 52 CONECT 107 53 MASTER 0 0 0 0 0 0 0 0 107 0 228 0 END SMILES for NP0026642 (Trillenoside C)[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[C@]4([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H] INCHI for NP0026642 (Trillenoside C)InChI=1S/C37H54O16/c1-13-11-49-37(33(47)25(13)41)20(10-38)24-18-6-7-19-17(23(18)28(44)31(24)53-37)5-4-15-8-16(39)9-22(36(15,19)3)51-35-32(27(43)21(40)12-48-35)52-34-30(46)29(45)26(42)14(2)50-34/h4,13-14,16-17,19-22,24-27,29-35,38-43,45-47H,5-12H2,1-3H3/t13-,14-,16+,17+,19-,20-,21-,22+,24-,25+,26-,27-,29+,30+,31+,32+,33-,34-,35-,36-,37-/m0/s1 3D Structure for NP0026642 (Trillenoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C37H54O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 754.8230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 754.34119 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1'R,2S,3S,4R,4'R,5S,7'R,8'R,12'S,13'R,14'R,16'R)-14'-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4,16'-trihydroxy-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'R,5S,7'R,8'R,12'S,13'R,14'R,16'R)-14'-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4,16'-trihydroxy-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[C@]4([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C37H54O16/c1-13-11-49-37(33(47)25(13)41)20(10-38)24-18-6-7-19-17(23(18)28(44)31(24)53-37)5-4-15-8-16(39)9-22(36(15,19)3)51-35-32(27(43)21(40)12-48-35)52-34-30(46)29(45)26(42)14(2)50-34/h4,13-14,16-17,19-22,24-27,29-35,38-43,45-47H,5-12H2,1-3H3/t13-,14-,16+,17+,19-,20-,21-,22+,24-,25+,26-,27-,29+,30+,31+,32+,33-,34-,35-,36-,37-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MQZAFJLDPZJMKO-PSEFMIKJSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101756007 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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