Showing NP-Card for walsucochinoid B (NP0041437)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:21:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:15:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0041437 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | walsucochinoid B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | walsucochinoid B is found in Walsura cochinchinensis. walsucochinoid B was first documented in 2012 (Han, M.-L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0041437 (walsucochinoid B)
Mrv1652306212101213D
76 81 0 0 0 0 999 V2000
-7.8029 3.4745 4.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7490 2.7647 3.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7412 1.4772 3.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8170 0.4657 3.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6011 0.9177 2.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5794 -0.2323 1.9791 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6226 1.8381 2.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4662 1.4002 1.4595 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7686 1.4069 -0.0666 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5437 1.0668 -0.9565 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2452 -0.3150 -0.7629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 1.9444 -0.6347 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5138 3.3455 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 1.9091 0.8943 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0781 2.5647 1.5208 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1503 2.3632 2.9373 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5805 2.1057 3.1362 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2806 2.3382 1.7802 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6934 3.8234 1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3927 1.9358 0.9942 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4759 0.5872 1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3814 1.9891 -0.5653 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6435 3.4418 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3722 1.1432 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6940 0.8742 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4346 0.1149 -1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7322 -0.1387 -1.5761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8727 -0.3581 -3.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6819 -1.1493 -4.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7091 -2.5511 -4.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6707 -2.7703 -5.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2366 -1.5963 -5.6255 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6291 -0.6122 -4.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 -0.0686 -3.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8761 -0.5669 -4.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7844 0.6611 -2.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3219 1.0537 -2.6084 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0673 1.3124 -1.1172 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1508 4.3492 3.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3793 3.8239 5.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6756 2.8610 4.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9104 3.4108 3.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3982 -0.4007 3.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6273 0.8499 4.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2638 0.1200 2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2077 0.3786 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5653 0.6793 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1933 2.3750 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8138 1.1835 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0397 -0.8349 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5722 3.6196 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 3.4022 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0076 4.1327 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0114 0.8337 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0996 3.6451 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6693 1.0671 3.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9424 2.7564 3.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 4.0720 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8412 4.5037 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3724 4.0734 2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 2.4617 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2411 0.6271 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 3.5807 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0473 4.1828 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6903 3.7195 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 1.2312 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1112 -0.7854 -2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1040 -3.3048 -3.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0531 -3.6551 -5.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9742 0.3933 -5.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9801 0.0096 -4.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 -0.4654 -5.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5893 -1.6168 -4.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3049 0.2359 -2.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1953 1.9389 -3.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0712 0.2948 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
36 24 2 0 0 0 0
8 7 1 0 0 0 0
24 25 1 0 0 0 0
20 15 1 0 0 0 0
25 26 2 0 0 0 0
12 38 1 0 0 0 0
26 28 1 0 0 0 0
14 15 1 0 0 0 0
28 34 2 0 0 0 0
34 36 1 0 0 0 0
17 16 1 0 0 0 0
20 22 1 0 0 0 0
26 27 1 0 0 0 0
15 16 1 0 0 0 0
28 29 1 0 0 0 0
34 35 1 0 0 0 0
29 33 2 0 0 0 0
18 17 1 0 0 0 0
12 13 1 6 0 0 0
18 19 1 6 0 0 0
14 12 1 0 0 0 0
33 32 1 0 0 0 0
32 31 1 0 0 0 0
31 30 2 0 0 0 0
30 29 1 0 0 0 0
14 54 1 1 0 0 0
22 23 1 1 0 0 0
38 22 1 0 0 0 0
20 21 1 0 0 0 0
14 18 1 0 0 0 0
38 76 1 1 0 0 0
12 10 1 0 0 0 0
10 11 1 0 0 0 0
10 9 1 0 0 0 0
7 5 1 0 0 0 0
22 24 1 0 0 0 0
5 3 1 0 0 0 0
36 37 1 0 0 0 0
3 2 2 0 0 0 0
37 38 1 0 0 0 0
3 4 1 0 0 0 0
9 8 1 0 0 0 0
5 6 2 0 0 0 0
8 18 1 0 0 0 0
2 1 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
13 53 1 0 0 0 0
10 49 1 6 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
8 46 1 1 0 0 0
20 61 1 1 0 0 0
15 55 1 1 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
25 66 1 0 0 0 0
27 67 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
33 70 1 0 0 0 0
31 69 1 0 0 0 0
30 68 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
21 62 1 0 0 0 0
11 50 1 0 0 0 0
2 42 1 0 0 0 0
4 43 1 0 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
M END
3D MOL for NP0041437 (walsucochinoid B)
RDKit 3D
76 81 0 0 0 0 0 0 0 0999 V2000
-7.8029 3.4745 4.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7490 2.7647 3.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7412 1.4772 3.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8170 0.4657 3.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6011 0.9177 2.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5794 -0.2323 1.9791 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6226 1.8381 2.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4662 1.4002 1.4595 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7686 1.4069 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5437 1.0668 -0.9565 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2452 -0.3150 -0.7629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 1.9444 -0.6347 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5138 3.3455 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 1.9091 0.8943 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0781 2.5647 1.5208 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1503 2.3632 2.9373 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5805 2.1057 3.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2806 2.3382 1.7802 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6934 3.8234 1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3927 1.9358 0.9942 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4759 0.5872 1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3814 1.9891 -0.5653 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6435 3.4418 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3722 1.1432 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6940 0.8742 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4346 0.1149 -1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7322 -0.1387 -1.5761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8727 -0.3581 -3.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6819 -1.1493 -4.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7091 -2.5511 -4.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6707 -2.7703 -5.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2366 -1.5963 -5.6255 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6291 -0.6122 -4.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 -0.0686 -3.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8761 -0.5669 -4.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7844 0.6611 -2.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3219 1.0537 -2.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0673 1.3124 -1.1172 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1508 4.3492 3.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3793 3.8239 5.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6756 2.8610 4.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9104 3.4108 3.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3982 -0.4007 3.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6273 0.8499 4.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2638 0.1200 2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2077 0.3786 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5653 0.6793 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1933 2.3750 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8138 1.1835 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0397 -0.8349 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5722 3.6196 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 3.4022 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0076 4.1327 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0114 0.8337 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0996 3.6451 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6693 1.0671 3.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9424 2.7564 3.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 4.0720 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8412 4.5037 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3724 4.0734 2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 2.4617 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2411 0.6271 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 3.5807 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0473 4.1828 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6903 3.7195 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 1.2312 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1112 -0.7854 -2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1040 -3.3048 -3.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0531 -3.6551 -5.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9742 0.3933 -5.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9801 0.0096 -4.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 -0.4654 -5.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5893 -1.6168 -4.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3049 0.2359 -2.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1953 1.9389 -3.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0712 0.2948 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
36 24 2 0
8 7 1 0
24 25 1 0
20 15 1 0
25 26 2 0
12 38 1 0
26 28 1 0
14 15 1 0
28 34 2 0
34 36 1 0
17 16 1 0
20 22 1 0
26 27 1 0
15 16 1 0
28 29 1 0
34 35 1 0
29 33 2 0
18 17 1 0
12 13 1 6
18 19 1 6
14 12 1 0
33 32 1 0
32 31 1 0
31 30 2 0
30 29 1 0
14 54 1 1
22 23 1 1
38 22 1 0
20 21 1 0
14 18 1 0
38 76 1 1
12 10 1 0
10 11 1 0
10 9 1 0
7 5 1 0
22 24 1 0
5 3 1 0
36 37 1 0
3 2 2 0
37 38 1 0
3 4 1 0
9 8 1 0
5 6 2 0
8 18 1 0
2 1 1 0
13 51 1 0
13 52 1 0
13 53 1 0
10 49 1 6
9 47 1 0
9 48 1 0
8 46 1 1
20 61 1 1
15 55 1 1
17 56 1 0
17 57 1 0
19 58 1 0
19 59 1 0
19 60 1 0
37 74 1 0
37 75 1 0
25 66 1 0
27 67 1 0
35 71 1 0
35 72 1 0
35 73 1 0
33 70 1 0
31 69 1 0
30 68 1 0
23 63 1 0
23 64 1 0
23 65 1 0
21 62 1 0
11 50 1 0
2 42 1 0
4 43 1 0
4 44 1 0
4 45 1 0
1 39 1 0
1 40 1 0
1 41 1 0
M END
3D SDF for NP0041437 (walsucochinoid B)
Mrv1652306212101213D
76 81 0 0 0 0 999 V2000
-7.8029 3.4745 4.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7490 2.7647 3.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7412 1.4772 3.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8170 0.4657 3.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6011 0.9177 2.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5794 -0.2323 1.9791 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6226 1.8381 2.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4662 1.4002 1.4595 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7686 1.4069 -0.0666 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5437 1.0668 -0.9565 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2452 -0.3150 -0.7629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 1.9444 -0.6347 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5138 3.3455 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 1.9091 0.8943 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0781 2.5647 1.5208 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1503 2.3632 2.9373 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5805 2.1057 3.1362 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2806 2.3382 1.7802 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6934 3.8234 1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3927 1.9358 0.9942 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4759 0.5872 1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3814 1.9891 -0.5653 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6435 3.4418 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3722 1.1432 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6940 0.8742 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4346 0.1149 -1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7322 -0.1387 -1.5761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8727 -0.3581 -3.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6819 -1.1493 -4.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7091 -2.5511 -4.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6707 -2.7703 -5.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2366 -1.5963 -5.6255 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6291 -0.6122 -4.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 -0.0686 -3.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8761 -0.5669 -4.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7844 0.6611 -2.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3219 1.0537 -2.6084 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0673 1.3124 -1.1172 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1508 4.3492 3.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3793 3.8239 5.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6756 2.8610 4.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9104 3.4108 3.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3982 -0.4007 3.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6273 0.8499 4.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2638 0.1200 2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2077 0.3786 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5653 0.6793 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1933 2.3750 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8138 1.1835 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0397 -0.8349 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5722 3.6196 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 3.4022 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0076 4.1327 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0114 0.8337 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0996 3.6451 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6693 1.0671 3.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9424 2.7564 3.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 4.0720 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8412 4.5037 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3724 4.0734 2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 2.4617 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2411 0.6271 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 3.5807 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0473 4.1828 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6903 3.7195 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 1.2312 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1112 -0.7854 -2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1040 -3.3048 -3.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0531 -3.6551 -5.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9742 0.3933 -5.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9801 0.0096 -4.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 -0.4654 -5.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5893 -1.6168 -4.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3049 0.2359 -2.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1953 1.9389 -3.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0712 0.2948 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
36 24 2 0 0 0 0
8 7 1 0 0 0 0
24 25 1 0 0 0 0
20 15 1 0 0 0 0
25 26 2 0 0 0 0
12 38 1 0 0 0 0
26 28 1 0 0 0 0
14 15 1 0 0 0 0
28 34 2 0 0 0 0
34 36 1 0 0 0 0
17 16 1 0 0 0 0
20 22 1 0 0 0 0
26 27 1 0 0 0 0
15 16 1 0 0 0 0
28 29 1 0 0 0 0
34 35 1 0 0 0 0
29 33 2 0 0 0 0
18 17 1 0 0 0 0
12 13 1 6 0 0 0
18 19 1 6 0 0 0
14 12 1 0 0 0 0
33 32 1 0 0 0 0
32 31 1 0 0 0 0
31 30 2 0 0 0 0
30 29 1 0 0 0 0
14 54 1 1 0 0 0
22 23 1 1 0 0 0
38 22 1 0 0 0 0
20 21 1 0 0 0 0
14 18 1 0 0 0 0
38 76 1 1 0 0 0
12 10 1 0 0 0 0
10 11 1 0 0 0 0
10 9 1 0 0 0 0
7 5 1 0 0 0 0
22 24 1 0 0 0 0
5 3 1 0 0 0 0
36 37 1 0 0 0 0
3 2 2 0 0 0 0
37 38 1 0 0 0 0
3 4 1 0 0 0 0
9 8 1 0 0 0 0
5 6 2 0 0 0 0
8 18 1 0 0 0 0
2 1 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
13 53 1 0 0 0 0
10 49 1 6 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
8 46 1 1 0 0 0
20 61 1 1 0 0 0
15 55 1 1 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
25 66 1 0 0 0 0
27 67 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
33 70 1 0 0 0 0
31 69 1 0 0 0 0
30 68 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
21 62 1 0 0 0 0
11 50 1 0 0 0 0
2 42 1 0 0 0 0
4 43 1 0 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
M END
> <DATABASE_ID>
NP0041437
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C2=C(C(=C1C1=C([H])OC([H])=C1[H])C([H])([H])[H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])OC([H])([H])[C@@]3(C([H])([H])[H])[C@@]2([H])[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]3([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C31H38O7/c1-7-15(2)28(35)38-23-12-22(33)31(6)21-10-18-16(3)24(17-8-9-36-13-17)20(32)11-19(18)30(21,5)27(34)25-26(31)29(23,4)14-37-25/h7-9,11,13,21-23,25-27,32-34H,10,12,14H2,1-6H3/b15-7+/t21-,22-,23-,25+,26-,27+,29+,30-,31-/m0/s1
> <INCHI_KEY>
WMOJJLPFHFDDCC-SGEQVSQDSA-N
> <FORMULA>
C31H38O7
> <MOLECULAR_WEIGHT>
522.638
> <EXACT_MASS>
522.261753564
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
76
> <JCHEM_AVERAGE_POLARIZABILITY>
58.806415103694135
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,10R,11S,12R,15R,16S,18S,19R)-6-(furan-3-yl)-7,11,18-trihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{4,9}.0^{15,19}]nonadeca-4(9),5,7-trien-16-yl (2E)-2-methylbut-2-enoate
> <ALOGPS_LOGP>
4.66
> <JCHEM_LOGP>
4.496010569666668
> <ALOGPS_LOGS>
-4.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.602279546818146
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.809374107723409
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8584025075224253
> <JCHEM_POLAR_SURFACE_AREA>
109.36000000000001
> <JCHEM_REFRACTIVITY>
142.46060000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.93e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,10R,11S,12R,15R,16S,18S,19R)-6-(furan-3-yl)-7,11,18-trihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{4,9}.0^{15,19}]nonadeca-4(9),5,7-trien-16-yl (2E)-2-methylbut-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0041437 (walsucochinoid B)
RDKit 3D
76 81 0 0 0 0 0 0 0 0999 V2000
-7.8029 3.4745 4.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7490 2.7647 3.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7412 1.4772 3.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8170 0.4657 3.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6011 0.9177 2.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5794 -0.2323 1.9791 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6226 1.8381 2.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4662 1.4002 1.4595 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7686 1.4069 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5437 1.0668 -0.9565 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2452 -0.3150 -0.7629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 1.9444 -0.6347 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5138 3.3455 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 1.9091 0.8943 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0781 2.5647 1.5208 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1503 2.3632 2.9373 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5805 2.1057 3.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2806 2.3382 1.7802 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6934 3.8234 1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3927 1.9358 0.9942 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4759 0.5872 1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3814 1.9891 -0.5653 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6435 3.4418 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3722 1.1432 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6940 0.8742 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4346 0.1149 -1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7322 -0.1387 -1.5761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8727 -0.3581 -3.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6819 -1.1493 -4.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7091 -2.5511 -4.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6707 -2.7703 -5.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2366 -1.5963 -5.6255 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6291 -0.6122 -4.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 -0.0686 -3.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8761 -0.5669 -4.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7844 0.6611 -2.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3219 1.0537 -2.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0673 1.3124 -1.1172 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1508 4.3492 3.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3793 3.8239 5.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6756 2.8610 4.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9104 3.4108 3.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3982 -0.4007 3.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6273 0.8499 4.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2638 0.1200 2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2077 0.3786 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5653 0.6793 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1933 2.3750 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8138 1.1835 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0397 -0.8349 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5722 3.6196 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 3.4022 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0076 4.1327 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0114 0.8337 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0996 3.6451 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6693 1.0671 3.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9424 2.7564 3.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 4.0720 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8412 4.5037 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3724 4.0734 2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 2.4617 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2411 0.6271 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 3.5807 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0473 4.1828 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6903 3.7195 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 1.2312 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1112 -0.7854 -2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1040 -3.3048 -3.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0531 -3.6551 -5.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9742 0.3933 -5.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9801 0.0096 -4.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 -0.4654 -5.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5893 -1.6168 -4.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3049 0.2359 -2.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1953 1.9389 -3.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0712 0.2948 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
36 24 2 0
8 7 1 0
24 25 1 0
20 15 1 0
25 26 2 0
12 38 1 0
26 28 1 0
14 15 1 0
28 34 2 0
34 36 1 0
17 16 1 0
20 22 1 0
26 27 1 0
15 16 1 0
28 29 1 0
34 35 1 0
29 33 2 0
18 17 1 0
12 13 1 6
18 19 1 6
14 12 1 0
33 32 1 0
32 31 1 0
31 30 2 0
30 29 1 0
14 54 1 1
22 23 1 1
38 22 1 0
20 21 1 0
14 18 1 0
38 76 1 1
12 10 1 0
10 11 1 0
10 9 1 0
7 5 1 0
22 24 1 0
5 3 1 0
36 37 1 0
3 2 2 0
37 38 1 0
3 4 1 0
9 8 1 0
5 6 2 0
8 18 1 0
2 1 1 0
13 51 1 0
13 52 1 0
13 53 1 0
10 49 1 6
9 47 1 0
9 48 1 0
8 46 1 1
20 61 1 1
15 55 1 1
17 56 1 0
17 57 1 0
19 58 1 0
19 59 1 0
19 60 1 0
37 74 1 0
37 75 1 0
25 66 1 0
27 67 1 0
35 71 1 0
35 72 1 0
35 73 1 0
33 70 1 0
31 69 1 0
30 68 1 0
23 63 1 0
23 64 1 0
23 65 1 0
21 62 1 0
11 50 1 0
2 42 1 0
4 43 1 0
4 44 1 0
4 45 1 0
1 39 1 0
1 40 1 0
1 41 1 0
M END
PDB for NP0041437 (walsucochinoid B)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -7.803 3.474 4.386 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.749 2.765 3.596 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.741 1.477 3.192 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.817 0.466 3.470 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.601 0.918 2.393 0.00 0.00 C+0 HETATM 6 O UNK 0 -5.579 -0.232 1.979 0.00 0.00 O+0 HETATM 7 O UNK 0 -4.623 1.838 2.198 0.00 0.00 O+0 HETATM 8 C UNK 0 -3.466 1.400 1.460 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.769 1.407 -0.067 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.544 1.067 -0.957 0.00 0.00 C+0 HETATM 11 O UNK 0 -2.245 -0.315 -0.763 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.281 1.944 -0.635 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.514 3.345 -1.226 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.132 1.909 0.894 0.00 0.00 C+0 HETATM 15 C UNK 0 0.078 2.565 1.521 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.150 2.363 2.937 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.581 2.106 3.136 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.281 2.338 1.780 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.693 3.823 1.710 0.00 0.00 C+0 HETATM 20 C UNK 0 1.393 1.936 0.994 0.00 0.00 C+0 HETATM 21 O UNK 0 1.476 0.587 1.471 0.00 0.00 O+0 HETATM 22 C UNK 0 1.381 1.989 -0.565 0.00 0.00 C+0 HETATM 23 C UNK 0 1.644 3.442 -1.031 0.00 0.00 C+0 HETATM 24 C UNK 0 2.372 1.143 -1.348 0.00 0.00 C+0 HETATM 25 C UNK 0 3.694 0.874 -1.044 0.00 0.00 C+0 HETATM 26 C UNK 0 4.435 0.115 -1.946 0.00 0.00 C+0 HETATM 27 O UNK 0 5.732 -0.139 -1.576 0.00 0.00 O+0 HETATM 28 C UNK 0 3.873 -0.358 -3.158 0.00 0.00 C+0 HETATM 29 C UNK 0 4.682 -1.149 -4.066 0.00 0.00 C+0 HETATM 30 C UNK 0 4.709 -2.551 -4.282 0.00 0.00 C+0 HETATM 31 C UNK 0 5.671 -2.770 -5.241 0.00 0.00 C+0 HETATM 32 O UNK 0 6.237 -1.596 -5.625 0.00 0.00 O+0 HETATM 33 C UNK 0 5.629 -0.612 -4.911 0.00 0.00 C+0 HETATM 34 C UNK 0 2.523 -0.069 -3.477 0.00 0.00 C+0 HETATM 35 C UNK 0 1.876 -0.567 -4.739 0.00 0.00 C+0 HETATM 36 C UNK 0 1.784 0.661 -2.542 0.00 0.00 C+0 HETATM 37 C UNK 0 0.322 1.054 -2.608 0.00 0.00 C+0 HETATM 38 C UNK 0 0.067 1.312 -1.117 0.00 0.00 C+0 HETATM 39 H UNK 0 -8.151 4.349 3.827 0.00 0.00 H+0 HETATM 40 H UNK 0 -7.379 3.824 5.333 0.00 0.00 H+0 HETATM 41 H UNK 0 -8.676 2.861 4.614 0.00 0.00 H+0 HETATM 42 H UNK 0 -5.910 3.411 3.339 0.00 0.00 H+0 HETATM 43 H UNK 0 -7.398 -0.401 3.993 0.00 0.00 H+0 HETATM 44 H UNK 0 -8.627 0.850 4.092 0.00 0.00 H+0 HETATM 45 H UNK 0 -8.264 0.120 2.531 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.208 0.379 1.771 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.565 0.679 -0.265 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.193 2.375 -0.354 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.814 1.184 -2.013 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.040 -0.835 -0.979 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.572 3.620 -1.244 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.184 3.402 -2.267 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.008 4.133 -0.667 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.011 0.834 1.129 0.00 0.00 H+0 HETATM 55 H UNK 0 0.100 3.645 1.356 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.669 1.067 3.474 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.942 2.756 3.938 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.222 4.072 0.789 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.841 4.504 1.796 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.372 4.073 2.534 0.00 0.00 H+0 HETATM 61 H UNK 0 2.260 2.462 1.409 0.00 0.00 H+0 HETATM 62 H UNK 0 1.241 0.627 2.419 0.00 0.00 H+0 HETATM 63 H UNK 0 1.461 3.581 -2.102 0.00 0.00 H+0 HETATM 64 H UNK 0 1.047 4.183 -0.499 0.00 0.00 H+0 HETATM 65 H UNK 0 2.690 3.720 -0.851 0.00 0.00 H+0 HETATM 66 H UNK 0 4.146 1.231 -0.125 0.00 0.00 H+0 HETATM 67 H UNK 0 6.111 -0.785 -2.195 0.00 0.00 H+0 HETATM 68 H UNK 0 4.104 -3.305 -3.797 0.00 0.00 H+0 HETATM 69 H UNK 0 6.053 -3.655 -5.731 0.00 0.00 H+0 HETATM 70 H UNK 0 5.974 0.393 -5.111 0.00 0.00 H+0 HETATM 71 H UNK 0 0.980 0.010 -4.990 0.00 0.00 H+0 HETATM 72 H UNK 0 2.548 -0.465 -5.597 0.00 0.00 H+0 HETATM 73 H UNK 0 1.589 -1.617 -4.625 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.305 0.236 -2.975 0.00 0.00 H+0 HETATM 75 H UNK 0 0.195 1.939 -3.236 0.00 0.00 H+0 HETATM 76 H UNK 0 0.071 0.295 -0.682 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 3 1 42 CONECT 3 5 2 4 CONECT 4 3 43 44 45 CONECT 5 7 3 6 CONECT 6 5 CONECT 7 8 5 CONECT 8 7 9 18 46 CONECT 9 10 8 47 48 CONECT 10 12 11 9 49 CONECT 11 10 50 CONECT 12 38 13 14 10 CONECT 13 12 51 52 53 CONECT 14 15 12 54 18 CONECT 15 20 14 16 55 CONECT 16 17 15 CONECT 17 16 18 56 57 CONECT 18 17 19 14 8 CONECT 19 18 58 59 60 CONECT 20 15 22 21 61 CONECT 21 20 62 CONECT 22 20 23 38 24 CONECT 23 22 63 64 65 CONECT 24 36 25 22 CONECT 25 24 26 66 CONECT 26 25 28 27 CONECT 27 26 67 CONECT 28 26 34 29 CONECT 29 28 33 30 CONECT 30 31 29 68 CONECT 31 32 30 69 CONECT 32 33 31 CONECT 33 29 32 70 CONECT 34 28 36 35 CONECT 35 34 71 72 73 CONECT 36 24 34 37 CONECT 37 36 38 74 75 CONECT 38 12 22 76 37 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 2 CONECT 43 4 CONECT 44 4 CONECT 45 4 CONECT 46 8 CONECT 47 9 CONECT 48 9 CONECT 49 10 CONECT 50 11 CONECT 51 13 CONECT 52 13 CONECT 53 13 CONECT 54 14 CONECT 55 15 CONECT 56 17 CONECT 57 17 CONECT 58 19 CONECT 59 19 CONECT 60 19 CONECT 61 20 CONECT 62 21 CONECT 63 23 CONECT 64 23 CONECT 65 23 CONECT 66 25 CONECT 67 27 CONECT 68 30 CONECT 69 31 CONECT 70 33 CONECT 71 35 CONECT 72 35 CONECT 73 35 CONECT 74 37 CONECT 75 37 CONECT 76 38 MASTER 0 0 0 0 0 0 0 0 76 0 162 0 END SMILES for NP0041437 (walsucochinoid B)[H]OC1=C([H])C2=C(C(=C1C1=C([H])OC([H])=C1[H])C([H])([H])[H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])OC([H])([H])[C@@]3(C([H])([H])[H])[C@@]2([H])[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]3([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0041437 (walsucochinoid B)InChI=1S/C31H38O7/c1-7-15(2)28(35)38-23-12-22(33)31(6)21-10-18-16(3)24(17-8-9-36-13-17)20(32)11-19(18)30(21,5)27(34)25-26(31)29(23,4)14-37-25/h7-9,11,13,21-23,25-27,32-34H,10,12,14H2,1-6H3/b15-7+/t21-,22-,23-,25+,26-,27+,29+,30-,31-/m0/s1 3D Structure for NP0041437 (walsucochinoid B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C31H38O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 522.6380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 522.26175 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,10R,11S,12R,15R,16S,18S,19R)-6-(furan-3-yl)-7,11,18-trihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{4,9}.0^{15,19}]nonadeca-4(9),5,7-trien-16-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,10R,11S,12R,15R,16S,18S,19R)-6-(furan-3-yl)-7,11,18-trihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{4,9}.0^{15,19}]nonadeca-4(9),5,7-trien-16-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C2=C(C(=C1C1=C([H])OC([H])=C1[H])C([H])([H])[H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])OC([H])([H])[C@@]3(C([H])([H])[H])[C@@]2([H])[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]3([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C31H38O7/c1-7-15(2)28(35)38-23-12-22(33)31(6)21-10-18-16(3)24(17-8-9-36-13-17)20(32)11-19(18)30(21,5)27(34)25-26(31)29(23,4)14-37-25/h7-9,11,13,21-23,25-27,32-34H,10,12,14H2,1-6H3/b15-7+/t21-,22-,23-,25+,26-,27+,29+,30-,31-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WMOJJLPFHFDDCC-SGEQVSQDSA-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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