Showing NP-Card for trigonotin B (NP0033910)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 17:47:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:03:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0033910 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trigonotin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | trigonotin B is found in Trigonotis peduncularis. trigonotin B was first documented in 2008 (Otsuka, H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0033910 (trigonotin B)
Mrv1652306202119473D
90 95 0 0 0 0 999 V2000
-2.1742 2.9065 4.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9955 2.6008 3.5109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8548 1.3467 2.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8612 0.4214 3.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8304 -0.8442 2.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7189 -1.8558 2.9806 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5138 -2.1466 4.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6067 -2.2334 5.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4037 -2.5585 6.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4956 -2.6120 7.5036 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 -2.8347 7.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0894 -3.1431 8.5182 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1847 -3.4741 9.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9563 -2.7836 6.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7721 -2.4462 4.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 -2.4344 4.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8571 -1.9304 2.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1152 -1.9083 2.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0339 -2.6973 2.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0671 -0.8947 1.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 -0.8564 0.1178 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4612 -0.7969 -1.2873 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8644 0.5077 -1.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 0.3148 -2.0227 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6088 1.4976 -1.6318 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9661 2.7225 -2.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5339 0.1224 -3.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3891 1.0056 -4.1637 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5046 0.2276 -4.6187 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4758 0.9535 -5.3966 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2948 1.9353 -4.5435 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9994 1.1978 -3.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7115 1.9753 -2.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4251 1.1196 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7831 3.1950 -2.7185 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8155 1.6422 -6.6012 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4066 0.6511 -7.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5713 2.4503 -6.1955 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8893 2.8970 -7.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6137 1.5987 -5.3568 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0716 0.5548 -6.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0640 -1.0148 -1.3866 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7078 -0.7523 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 -1.8178 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2590 -2.9566 0.3952 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5705 -1.3903 2.2502 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3547 -1.8346 -1.5199 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4728 -2.3926 -2.8368 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 -1.1592 1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7940 -0.2327 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8056 1.0053 2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7831 1.8971 1.6589 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4677 3.8940 5.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3263 2.1881 5.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1199 2.9596 4.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 0.6586 4.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0357 -2.8265 2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6234 -2.0573 5.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 -2.8739 8.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8741 -2.6263 8.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0469 -3.7060 10.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6002 -4.3639 8.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 -3.0063 6.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8762 -2.8200 4.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7517 -1.7256 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6801 0.0462 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2632 -0.8964 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6622 1.6926 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4253 1.2763 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3927 3.4137 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7625 1.8148 -3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1602 0.1800 -5.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0281 2.4490 -5.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6542 2.6808 -4.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7209 0.4301 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8542 1.7552 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2286 0.5677 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5280 2.2862 -7.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7813 0.0518 -7.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8681 3.3387 -5.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1242 2.2498 -8.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 2.1852 -5.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5061 1.0180 -6.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2133 -1.4493 -1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6472 -0.2941 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4366 -2.6739 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4225 -1.6592 -3.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8076 -2.1275 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5498 -0.4738 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6326 2.6737 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
40 28 1 0 0 0 0
51 3 2 0 0 0 0
8 9 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
17 18 1 0 0 0 0
9 11 1 0 0 0 0
46 44 1 0 0 0 0
40 41 1 0 0 0 0
18 19 2 0 0 0 0
11 14 2 0 0 0 0
44 45 2 0 0 0 0
14 15 1 0 0 0 0
11 12 1 0 0 0 0
7 15 2 0 0 0 0
9 10 1 0 0 0 0
28 29 1 0 0 0 0
51 52 1 0 0 0 0
38 39 1 0 0 0 0
3 2 1 0 0 0 0
29 30 1 0 0 0 0
2 1 1 0 0 0 0
36 37 1 0 0 0 0
18 20 1 0 0 0 0
30 36 1 0 0 0 0
30 31 1 0 0 0 0
7 6 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
42 47 1 0 0 0 0
47 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 42 1 0 0 0 0
17 46 1 0 0 0 0
24 25 1 0 0 0 0
46 6 1 0 0 0 0
47 48 1 0 0 0 0
24 27 1 6 0 0 0
36 38 1 0 0 0 0
31 32 1 0 0 0 0
6 5 1 0 0 0 0
32 33 1 0 0 0 0
28 27 1 0 0 0 0
33 34 1 0 0 0 0
5 49 1 0 0 0 0
33 35 2 0 0 0 0
38 40 1 0 0 0 0
25 26 1 0 0 0 0
49 50 2 0 0 0 0
44 43 1 0 0 0 0
43 42 1 0 0 0 0
7 8 1 0 0 0 0
22 21 1 0 0 0 0
21 20 1 0 0 0 0
50 51 1 0 0 0 0
12 13 1 0 0 0 0
28 71 1 1 0 0 0
30 72 1 6 0 0 0
36 78 1 6 0 0 0
38 80 1 1 0 0 0
40 82 1 1 0 0 0
41 83 1 0 0 0 0
39 81 1 0 0 0 0
37 79 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
8 58 1 0 0 0 0
14 63 1 0 0 0 0
16 64 1 0 0 0 0
46 85 1 6 0 0 0
6 57 1 6 0 0 0
49 88 1 0 0 0 0
50 89 1 0 0 0 0
4 56 1 0 0 0 0
10 59 1 0 0 0 0
52 90 1 0 0 0 0
1 53 1 0 0 0 0
1 54 1 0 0 0 0
1 55 1 0 0 0 0
42 84 1 6 0 0 0
22 67 1 6 0 0 0
47 86 1 1 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
48 87 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
26 70 1 0 0 0 0
21 65 1 0 0 0 0
21 66 1 0 0 0 0
13 60 1 0 0 0 0
13 61 1 0 0 0 0
13 62 1 0 0 0 0
M END
3D MOL for NP0033910 (trigonotin B)
RDKit 3D
90 95 0 0 0 0 0 0 0 0999 V2000
-2.1742 2.9065 4.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9955 2.6008 3.5109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8548 1.3467 2.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8612 0.4214 3.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8304 -0.8442 2.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7189 -1.8558 2.9806 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5138 -2.1466 4.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6067 -2.2334 5.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4037 -2.5585 6.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4956 -2.6120 7.5036 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 -2.8347 7.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0894 -3.1431 8.5182 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1847 -3.4741 9.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9563 -2.7836 6.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7721 -2.4462 4.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 -2.4344 4.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8571 -1.9304 2.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1152 -1.9083 2.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0339 -2.6973 2.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0671 -0.8947 1.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 -0.8564 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4612 -0.7969 -1.2873 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8644 0.5077 -1.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 0.3148 -2.0227 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6088 1.4976 -1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9661 2.7225 -2.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5339 0.1224 -3.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3891 1.0056 -4.1637 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5046 0.2276 -4.6187 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4758 0.9535 -5.3966 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2948 1.9353 -4.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9994 1.1978 -3.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7115 1.9753 -2.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4251 1.1196 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7831 3.1950 -2.7185 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8155 1.6422 -6.6012 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4066 0.6511 -7.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5713 2.4503 -6.1955 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8893 2.8970 -7.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6137 1.5987 -5.3568 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0716 0.5548 -6.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0640 -1.0148 -1.3866 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7078 -0.7523 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 -1.8178 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2590 -2.9566 0.3952 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5705 -1.3903 2.2502 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3547 -1.8346 -1.5199 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4728 -2.3926 -2.8368 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 -1.1592 1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7940 -0.2327 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8056 1.0053 2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7831 1.8971 1.6589 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4677 3.8940 5.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3263 2.1881 5.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1199 2.9596 4.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 0.6586 4.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0357 -2.8265 2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6234 -2.0573 5.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 -2.8739 8.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8741 -2.6263 8.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0469 -3.7060 10.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6002 -4.3639 8.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 -3.0063 6.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8762 -2.8200 4.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7517 -1.7256 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6801 0.0462 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2632 -0.8964 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6622 1.6926 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4253 1.2763 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3927 3.4137 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7625 1.8148 -3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1602 0.1800 -5.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0281 2.4490 -5.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6542 2.6808 -4.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7209 0.4301 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8542 1.7552 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2286 0.5677 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5280 2.2862 -7.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7813 0.0518 -7.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8681 3.3387 -5.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1242 2.2498 -8.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 2.1852 -5.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5061 1.0180 -6.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2133 -1.4493 -1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6472 -0.2941 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4366 -2.6739 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4225 -1.6592 -3.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8076 -2.1275 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5498 -0.4738 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6326 2.6737 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
40 28 1 0
51 3 2 0
8 9 2 0
3 4 1 0
4 5 2 0
17 18 1 0
9 11 1 0
46 44 1 0
40 41 1 0
18 19 2 0
11 14 2 0
44 45 2 0
14 15 1 0
11 12 1 0
7 15 2 0
9 10 1 0
28 29 1 0
51 52 1 0
38 39 1 0
3 2 1 0
29 30 1 0
2 1 1 0
36 37 1 0
18 20 1 0
30 36 1 0
30 31 1 0
7 6 1 0
15 16 1 0
16 17 2 0
42 47 1 0
47 22 1 0
22 23 1 0
23 24 1 0
24 42 1 0
17 46 1 0
24 25 1 0
46 6 1 0
47 48 1 0
24 27 1 6
36 38 1 0
31 32 1 0
6 5 1 0
32 33 1 0
28 27 1 0
33 34 1 0
5 49 1 0
33 35 2 0
38 40 1 0
25 26 1 0
49 50 2 0
44 43 1 0
43 42 1 0
7 8 1 0
22 21 1 0
21 20 1 0
50 51 1 0
12 13 1 0
28 71 1 1
30 72 1 6
36 78 1 6
38 80 1 1
40 82 1 1
41 83 1 0
39 81 1 0
37 79 1 0
31 73 1 0
31 74 1 0
8 58 1 0
14 63 1 0
16 64 1 0
46 85 1 6
6 57 1 6
49 88 1 0
50 89 1 0
4 56 1 0
10 59 1 0
52 90 1 0
1 53 1 0
1 54 1 0
1 55 1 0
42 84 1 6
22 67 1 6
47 86 1 1
25 68 1 0
25 69 1 0
48 87 1 0
34 75 1 0
34 76 1 0
34 77 1 0
26 70 1 0
21 65 1 0
21 66 1 0
13 60 1 0
13 61 1 0
13 62 1 0
M END
3D SDF for NP0033910 (trigonotin B)
Mrv1652306202119473D
90 95 0 0 0 0 999 V2000
-2.1742 2.9065 4.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9955 2.6008 3.5109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8548 1.3467 2.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8612 0.4214 3.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8304 -0.8442 2.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7189 -1.8558 2.9806 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5138 -2.1466 4.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6067 -2.2334 5.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4037 -2.5585 6.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4956 -2.6120 7.5036 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 -2.8347 7.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0894 -3.1431 8.5182 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1847 -3.4741 9.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9563 -2.7836 6.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7721 -2.4462 4.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 -2.4344 4.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8571 -1.9304 2.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1152 -1.9083 2.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0339 -2.6973 2.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0671 -0.8947 1.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 -0.8564 0.1178 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4612 -0.7969 -1.2873 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8644 0.5077 -1.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 0.3148 -2.0227 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6088 1.4976 -1.6318 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9661 2.7225 -2.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5339 0.1224 -3.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3891 1.0056 -4.1637 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5046 0.2276 -4.6187 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4758 0.9535 -5.3966 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2948 1.9353 -4.5435 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9994 1.1978 -3.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7115 1.9753 -2.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4251 1.1196 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7831 3.1950 -2.7185 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8155 1.6422 -6.6012 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4066 0.6511 -7.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5713 2.4503 -6.1955 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8893 2.8970 -7.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6137 1.5987 -5.3568 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0716 0.5548 -6.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0640 -1.0148 -1.3866 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7078 -0.7523 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 -1.8178 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2590 -2.9566 0.3952 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5705 -1.3903 2.2502 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3547 -1.8346 -1.5199 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4728 -2.3926 -2.8368 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 -1.1592 1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7940 -0.2327 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8056 1.0053 2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7831 1.8971 1.6589 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4677 3.8940 5.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3263 2.1881 5.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1199 2.9596 4.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 0.6586 4.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0357 -2.8265 2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6234 -2.0573 5.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 -2.8739 8.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8741 -2.6263 8.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0469 -3.7060 10.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6002 -4.3639 8.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 -3.0063 6.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8762 -2.8200 4.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7517 -1.7256 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6801 0.0462 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2632 -0.8964 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6622 1.6926 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4253 1.2763 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3927 3.4137 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7625 1.8148 -3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1602 0.1800 -5.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0281 2.4490 -5.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6542 2.6808 -4.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7209 0.4301 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8542 1.7552 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2286 0.5677 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5280 2.2862 -7.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7813 0.0518 -7.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8681 3.3387 -5.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1242 2.2498 -8.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 2.1852 -5.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5061 1.0180 -6.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2133 -1.4493 -1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6472 -0.2941 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4366 -2.6739 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4225 -1.6592 -3.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8076 -2.1275 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5498 -0.4738 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6326 2.6737 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
40 28 1 0 0 0 0
51 3 2 0 0 0 0
8 9 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
17 18 1 0 0 0 0
9 11 1 0 0 0 0
46 44 1 0 0 0 0
40 41 1 0 0 0 0
18 19 2 0 0 0 0
11 14 2 0 0 0 0
44 45 2 0 0 0 0
14 15 1 0 0 0 0
11 12 1 0 0 0 0
7 15 2 0 0 0 0
9 10 1 0 0 0 0
28 29 1 0 0 0 0
51 52 1 0 0 0 0
38 39 1 0 0 0 0
3 2 1 0 0 0 0
29 30 1 0 0 0 0
2 1 1 0 0 0 0
36 37 1 0 0 0 0
18 20 1 0 0 0 0
30 36 1 0 0 0 0
30 31 1 0 0 0 0
7 6 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
42 47 1 0 0 0 0
47 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 42 1 0 0 0 0
17 46 1 0 0 0 0
24 25 1 0 0 0 0
46 6 1 0 0 0 0
47 48 1 0 0 0 0
24 27 1 6 0 0 0
36 38 1 0 0 0 0
31 32 1 0 0 0 0
6 5 1 0 0 0 0
32 33 1 0 0 0 0
28 27 1 0 0 0 0
33 34 1 0 0 0 0
5 49 1 0 0 0 0
33 35 2 0 0 0 0
38 40 1 0 0 0 0
25 26 1 0 0 0 0
49 50 2 0 0 0 0
44 43 1 0 0 0 0
43 42 1 0 0 0 0
7 8 1 0 0 0 0
22 21 1 0 0 0 0
21 20 1 0 0 0 0
50 51 1 0 0 0 0
12 13 1 0 0 0 0
28 71 1 1 0 0 0
30 72 1 6 0 0 0
36 78 1 6 0 0 0
38 80 1 1 0 0 0
40 82 1 1 0 0 0
41 83 1 0 0 0 0
39 81 1 0 0 0 0
37 79 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
8 58 1 0 0 0 0
14 63 1 0 0 0 0
16 64 1 0 0 0 0
46 85 1 6 0 0 0
6 57 1 6 0 0 0
49 88 1 0 0 0 0
50 89 1 0 0 0 0
4 56 1 0 0 0 0
10 59 1 0 0 0 0
52 90 1 0 0 0 0
1 53 1 0 0 0 0
1 54 1 0 0 0 0
1 55 1 0 0 0 0
42 84 1 6 0 0 0
22 67 1 6 0 0 0
47 86 1 1 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
48 87 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
26 70 1 0 0 0 0
21 65 1 0 0 0 0
21 66 1 0 0 0 0
13 60 1 0 0 0 0
13 61 1 0 0 0 0
13 62 1 0 0 0 0
M END
> <DATABASE_ID>
NP0033910
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C1OC([H])([H])[H])C([H])=C1C(=O)OC([H])([H])[C@]3([H])O[C@](O[C@@]4([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])(C([H])([H])O[H])[C@]([H])(OC(=O)[C@@]1([H])[C@]2([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H])[C@@]3([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C34H38O18/c1-13(36)47-10-22-26(39)28(41)29(42)33(49-22)52-34(12-35)30-27(40)23(51-34)11-48-31(43)17-6-15-8-21(46-3)19(38)9-16(15)24(25(17)32(44)50-30)14-4-5-18(37)20(7-14)45-2/h4-9,22-30,33,35,37-42H,10-12H2,1-3H3/t22-,23+,24-,25-,26-,27+,28-,29-,30-,33-,34+/m1/s1
> <INCHI_KEY>
XOMTWRCRDIWSSU-GTBJNZLBSA-N
> <FORMULA>
C34H38O18
> <MOLECULAR_WEIGHT>
734.66
> <EXACT_MASS>
734.205814384
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
90
> <JCHEM_AVERAGE_POLARIZABILITY>
71.63897657510468
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R,3S,4R,5R,6R)-6-{[(1R,4S,5R,17S,19S,20S)-8,20-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-19-(hydroxymethyl)-9-methoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.0^{4,13}.0^{6,11}]icosa-6(11),7,9,12-tetraen-19-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
> <ALOGPS_LOGP>
0.79
> <JCHEM_LOGP>
-0.22300732699999823
> <ALOGPS_LOGS>
-2.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.151004733849325
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.53178004292734
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4565504872811488
> <JCHEM_POLAR_SURFACE_AREA>
266.65999999999997
> <JCHEM_REFRACTIVITY>
169.36890000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.73e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R,6R)-6-{[(1R,4S,5R,17S,19S,20S)-8,20-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-19-(hydroxymethyl)-9-methoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.0^{4,13}.0^{6,11}]icosa-6(11),7,9,12-tetraen-19-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0033910 (trigonotin B)
RDKit 3D
90 95 0 0 0 0 0 0 0 0999 V2000
-2.1742 2.9065 4.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9955 2.6008 3.5109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8548 1.3467 2.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8612 0.4214 3.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8304 -0.8442 2.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7189 -1.8558 2.9806 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5138 -2.1466 4.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6067 -2.2334 5.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4037 -2.5585 6.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4956 -2.6120 7.5036 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 -2.8347 7.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0894 -3.1431 8.5182 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1847 -3.4741 9.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9563 -2.7836 6.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7721 -2.4462 4.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 -2.4344 4.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8571 -1.9304 2.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1152 -1.9083 2.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0339 -2.6973 2.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0671 -0.8947 1.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 -0.8564 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4612 -0.7969 -1.2873 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8644 0.5077 -1.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 0.3148 -2.0227 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6088 1.4976 -1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9661 2.7225 -2.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5339 0.1224 -3.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3891 1.0056 -4.1637 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5046 0.2276 -4.6187 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4758 0.9535 -5.3966 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2948 1.9353 -4.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9994 1.1978 -3.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7115 1.9753 -2.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4251 1.1196 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7831 3.1950 -2.7185 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8155 1.6422 -6.6012 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4066 0.6511 -7.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5713 2.4503 -6.1955 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8893 2.8970 -7.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6137 1.5987 -5.3568 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0716 0.5548 -6.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0640 -1.0148 -1.3866 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7078 -0.7523 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 -1.8178 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2590 -2.9566 0.3952 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5705 -1.3903 2.2502 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3547 -1.8346 -1.5199 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4728 -2.3926 -2.8368 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 -1.1592 1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7940 -0.2327 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8056 1.0053 2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7831 1.8971 1.6589 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4677 3.8940 5.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3263 2.1881 5.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1199 2.9596 4.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 0.6586 4.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0357 -2.8265 2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6234 -2.0573 5.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 -2.8739 8.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8741 -2.6263 8.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0469 -3.7060 10.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6002 -4.3639 8.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 -3.0063 6.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8762 -2.8200 4.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7517 -1.7256 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6801 0.0462 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2632 -0.8964 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6622 1.6926 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4253 1.2763 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3927 3.4137 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7625 1.8148 -3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1602 0.1800 -5.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0281 2.4490 -5.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6542 2.6808 -4.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7209 0.4301 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8542 1.7552 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2286 0.5677 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5280 2.2862 -7.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7813 0.0518 -7.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8681 3.3387 -5.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1242 2.2498 -8.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 2.1852 -5.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5061 1.0180 -6.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2133 -1.4493 -1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6472 -0.2941 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4366 -2.6739 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4225 -1.6592 -3.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8076 -2.1275 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5498 -0.4738 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6326 2.6737 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
40 28 1 0
51 3 2 0
8 9 2 0
3 4 1 0
4 5 2 0
17 18 1 0
9 11 1 0
46 44 1 0
40 41 1 0
18 19 2 0
11 14 2 0
44 45 2 0
14 15 1 0
11 12 1 0
7 15 2 0
9 10 1 0
28 29 1 0
51 52 1 0
38 39 1 0
3 2 1 0
29 30 1 0
2 1 1 0
36 37 1 0
18 20 1 0
30 36 1 0
30 31 1 0
7 6 1 0
15 16 1 0
16 17 2 0
42 47 1 0
47 22 1 0
22 23 1 0
23 24 1 0
24 42 1 0
17 46 1 0
24 25 1 0
46 6 1 0
47 48 1 0
24 27 1 6
36 38 1 0
31 32 1 0
6 5 1 0
32 33 1 0
28 27 1 0
33 34 1 0
5 49 1 0
33 35 2 0
38 40 1 0
25 26 1 0
49 50 2 0
44 43 1 0
43 42 1 0
7 8 1 0
22 21 1 0
21 20 1 0
50 51 1 0
12 13 1 0
28 71 1 1
30 72 1 6
36 78 1 6
38 80 1 1
40 82 1 1
41 83 1 0
39 81 1 0
37 79 1 0
31 73 1 0
31 74 1 0
8 58 1 0
14 63 1 0
16 64 1 0
46 85 1 6
6 57 1 6
49 88 1 0
50 89 1 0
4 56 1 0
10 59 1 0
52 90 1 0
1 53 1 0
1 54 1 0
1 55 1 0
42 84 1 6
22 67 1 6
47 86 1 1
25 68 1 0
25 69 1 0
48 87 1 0
34 75 1 0
34 76 1 0
34 77 1 0
26 70 1 0
21 65 1 0
21 66 1 0
13 60 1 0
13 61 1 0
13 62 1 0
M END
PDB for NP0033910 (trigonotin B)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 -2.174 2.906 4.633 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.995 2.601 3.511 0.00 0.00 O+0 HETATM 3 C UNK 0 -2.855 1.347 2.975 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.861 0.421 3.297 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.830 -0.844 2.674 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.719 -1.856 2.981 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.514 -2.147 4.467 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.607 -2.233 5.345 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.404 -2.559 6.681 0.00 0.00 C+0 HETATM 10 O UNK 0 -2.496 -2.612 7.504 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.131 -2.835 7.183 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.089 -3.143 8.518 0.00 0.00 O+0 HETATM 13 C UNK 0 1.185 -3.474 9.059 0.00 0.00 C+0 HETATM 14 C UNK 0 0.956 -2.784 6.313 0.00 0.00 C+0 HETATM 15 C UNK 0 0.772 -2.446 4.958 0.00 0.00 C+0 HETATM 16 C UNK 0 1.937 -2.434 4.069 0.00 0.00 C+0 HETATM 17 C UNK 0 1.857 -1.930 2.827 0.00 0.00 C+0 HETATM 18 C UNK 0 3.115 -1.908 2.032 0.00 0.00 C+0 HETATM 19 O UNK 0 4.034 -2.697 2.175 0.00 0.00 O+0 HETATM 20 O UNK 0 3.067 -0.895 1.135 0.00 0.00 O+0 HETATM 21 C UNK 0 4.088 -0.856 0.118 0.00 0.00 C+0 HETATM 22 C UNK 0 3.461 -0.797 -1.287 0.00 0.00 C+0 HETATM 23 O UNK 0 2.864 0.508 -1.497 0.00 0.00 O+0 HETATM 24 C UNK 0 1.532 0.315 -2.023 0.00 0.00 C+0 HETATM 25 C UNK 0 0.609 1.498 -1.632 0.00 0.00 C+0 HETATM 26 O UNK 0 0.966 2.723 -2.290 0.00 0.00 O+0 HETATM 27 O UNK 0 1.534 0.122 -3.443 0.00 0.00 O+0 HETATM 28 C UNK 0 2.389 1.006 -4.164 0.00 0.00 C+0 HETATM 29 O UNK 0 3.505 0.228 -4.619 0.00 0.00 O+0 HETATM 30 C UNK 0 4.476 0.954 -5.397 0.00 0.00 C+0 HETATM 31 C UNK 0 5.295 1.935 -4.543 0.00 0.00 C+0 HETATM 32 O UNK 0 5.999 1.198 -3.531 0.00 0.00 O+0 HETATM 33 C UNK 0 6.712 1.975 -2.672 0.00 0.00 C+0 HETATM 34 C UNK 0 7.425 1.120 -1.672 0.00 0.00 C+0 HETATM 35 O UNK 0 6.783 3.195 -2.719 0.00 0.00 O+0 HETATM 36 C UNK 0 3.816 1.642 -6.601 0.00 0.00 C+0 HETATM 37 O UNK 0 3.407 0.651 -7.565 0.00 0.00 O+0 HETATM 38 C UNK 0 2.571 2.450 -6.196 0.00 0.00 C+0 HETATM 39 O UNK 0 1.889 2.897 -7.379 0.00 0.00 O+0 HETATM 40 C UNK 0 1.614 1.599 -5.357 0.00 0.00 C+0 HETATM 41 O UNK 0 1.072 0.555 -6.197 0.00 0.00 O+0 HETATM 42 C UNK 0 1.064 -1.015 -1.387 0.00 0.00 C+0 HETATM 43 O UNK 0 0.708 -0.752 -0.013 0.00 0.00 O+0 HETATM 44 C UNK 0 0.455 -1.818 0.790 0.00 0.00 C+0 HETATM 45 O UNK 0 0.259 -2.957 0.395 0.00 0.00 O+0 HETATM 46 C UNK 0 0.571 -1.390 2.250 0.00 0.00 C+0 HETATM 47 C UNK 0 2.355 -1.835 -1.520 0.00 0.00 C+0 HETATM 48 O UNK 0 2.473 -2.393 -2.837 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.808 -1.159 1.714 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.794 -0.233 1.380 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.806 1.005 2.008 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.783 1.897 1.659 0.00 0.00 O+0 HETATM 53 H UNK 0 -2.468 3.894 5.002 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.326 2.188 5.445 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.120 2.960 4.343 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.097 0.659 4.032 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.036 -2.826 2.570 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.623 -2.057 5.001 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.144 -2.874 8.377 0.00 0.00 H+0 HETATM 60 H UNK 0 1.874 -2.626 8.990 0.00 0.00 H+0 HETATM 61 H UNK 0 1.047 -3.706 10.120 0.00 0.00 H+0 HETATM 62 H UNK 0 1.600 -4.364 8.575 0.00 0.00 H+0 HETATM 63 H UNK 0 1.959 -3.006 6.663 0.00 0.00 H+0 HETATM 64 H UNK 0 2.876 -2.820 4.460 0.00 0.00 H+0 HETATM 65 H UNK 0 4.752 -1.726 0.176 0.00 0.00 H+0 HETATM 66 H UNK 0 4.680 0.046 0.301 0.00 0.00 H+0 HETATM 67 H UNK 0 4.263 -0.896 -2.028 0.00 0.00 H+0 HETATM 68 H UNK 0 0.662 1.693 -0.556 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.425 1.276 -1.915 0.00 0.00 H+0 HETATM 70 H UNK 0 0.393 3.414 -1.912 0.00 0.00 H+0 HETATM 71 H UNK 0 2.763 1.815 -3.531 0.00 0.00 H+0 HETATM 72 H UNK 0 5.160 0.180 -5.766 0.00 0.00 H+0 HETATM 73 H UNK 0 6.028 2.449 -5.177 0.00 0.00 H+0 HETATM 74 H UNK 0 4.654 2.681 -4.062 0.00 0.00 H+0 HETATM 75 H UNK 0 6.721 0.430 -1.200 0.00 0.00 H+0 HETATM 76 H UNK 0 7.854 1.755 -0.892 0.00 0.00 H+0 HETATM 77 H UNK 0 8.229 0.568 -2.165 0.00 0.00 H+0 HETATM 78 H UNK 0 4.528 2.286 -7.128 0.00 0.00 H+0 HETATM 79 H UNK 0 2.781 0.052 -7.096 0.00 0.00 H+0 HETATM 80 H UNK 0 2.868 3.339 -5.628 0.00 0.00 H+0 HETATM 81 H UNK 0 2.124 2.250 -8.078 0.00 0.00 H+0 HETATM 82 H UNK 0 0.756 2.185 -5.010 0.00 0.00 H+0 HETATM 83 H UNK 0 0.506 1.018 -6.845 0.00 0.00 H+0 HETATM 84 H UNK 0 0.213 -1.449 -1.924 0.00 0.00 H+0 HETATM 85 H UNK 0 0.647 -0.294 2.290 0.00 0.00 H+0 HETATM 86 H UNK 0 2.437 -2.674 -0.826 0.00 0.00 H+0 HETATM 87 H UNK 0 2.422 -1.659 -3.489 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.808 -2.127 1.216 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.550 -0.474 0.639 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.633 2.674 2.232 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 3 1 CONECT 3 51 4 2 CONECT 4 3 5 56 CONECT 5 4 6 49 CONECT 6 7 46 5 57 CONECT 7 15 6 8 CONECT 8 9 7 58 CONECT 9 8 11 10 CONECT 10 9 59 CONECT 11 9 14 12 CONECT 12 11 13 CONECT 13 12 60 61 62 CONECT 14 11 15 63 CONECT 15 14 7 16 CONECT 16 15 17 64 CONECT 17 18 16 46 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 22 20 65 66 CONECT 22 47 23 21 67 CONECT 23 22 24 CONECT 24 23 42 25 27 CONECT 25 24 26 68 69 CONECT 26 25 70 CONECT 27 24 28 CONECT 28 40 29 27 71 CONECT 29 28 30 CONECT 30 29 36 31 72 CONECT 31 30 32 73 74 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 75 76 77 CONECT 35 33 CONECT 36 37 30 38 78 CONECT 37 36 79 CONECT 38 39 36 40 80 CONECT 39 38 81 CONECT 40 28 41 38 82 CONECT 41 40 83 CONECT 42 47 24 43 84 CONECT 43 44 42 CONECT 44 46 45 43 CONECT 45 44 CONECT 46 44 17 6 85 CONECT 47 42 22 48 86 CONECT 48 47 87 CONECT 49 5 50 88 CONECT 50 49 51 89 CONECT 51 3 52 50 CONECT 52 51 90 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 4 CONECT 57 6 CONECT 58 8 CONECT 59 10 CONECT 60 13 CONECT 61 13 CONECT 62 13 CONECT 63 14 CONECT 64 16 CONECT 65 21 CONECT 66 21 CONECT 67 22 CONECT 68 25 CONECT 69 25 CONECT 70 26 CONECT 71 28 CONECT 72 30 CONECT 73 31 CONECT 74 31 CONECT 75 34 CONECT 76 34 CONECT 77 34 CONECT 78 36 CONECT 79 37 CONECT 80 38 CONECT 81 39 CONECT 82 40 CONECT 83 41 CONECT 84 42 CONECT 85 46 CONECT 86 47 CONECT 87 48 CONECT 88 49 CONECT 89 50 CONECT 90 52 MASTER 0 0 0 0 0 0 0 0 90 0 190 0 END SMILES for NP0033910 (trigonotin B)[H]OC1=C([H])C2=C(C([H])=C1OC([H])([H])[H])C([H])=C1C(=O)OC([H])([H])[C@]3([H])O[C@](O[C@@]4([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])(C([H])([H])O[H])[C@]([H])(OC(=O)[C@@]1([H])[C@]2([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H])[C@@]3([H])O[H] INCHI for NP0033910 (trigonotin B)InChI=1S/C34H38O18/c1-13(36)47-10-22-26(39)28(41)29(42)33(49-22)52-34(12-35)30-27(40)23(51-34)11-48-31(43)17-6-15-8-21(46-3)19(38)9-16(15)24(25(17)32(44)50-30)14-4-5-18(37)20(7-14)45-2/h4-9,22-30,33,35,37-42H,10-12H2,1-3H3/t22-,23+,24-,25-,26-,27+,28-,29-,30-,33-,34+/m1/s1 3D Structure for NP0033910 (trigonotin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C34H38O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 734.6600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 734.20581 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R,3S,4R,5R,6R)-6-{[(1R,4S,5R,17S,19S,20S)-8,20-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-19-(hydroxymethyl)-9-methoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.0^{4,13}.0^{6,11}]icosa-6(11),7,9,12-tetraen-19-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2R,3S,4R,5R,6R)-6-{[(1R,4S,5R,17S,19S,20S)-8,20-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-19-(hydroxymethyl)-9-methoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.0^{4,13}.0^{6,11}]icosa-6(11),7,9,12-tetraen-19-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C2=C(C([H])=C1OC([H])([H])[H])C([H])=C1C(=O)OC([H])([H])[C@]3([H])O[C@](O[C@@]4([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])(C([H])([H])O[H])[C@]([H])(OC(=O)[C@@]1([H])[C@]2([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H])[C@@]3([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C34H38O18/c1-13(36)47-10-22-26(39)28(41)29(42)33(49-22)52-34(12-35)30-27(40)23(51-34)11-48-31(43)17-6-15-8-21(46-3)19(38)9-16(15)24(25(17)32(44)50-30)14-4-5-18(37)20(7-14)45-2/h4-9,22-30,33,35,37-42H,10-12H2,1-3H3/t22-,23+,24-,25-,26-,27+,28-,29-,30-,33-,34+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XOMTWRCRDIWSSU-GTBJNZLBSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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