Showing NP-Card for beta-D-glucopyranosyl-15alpha-(3-hydroxyl-3-methylbutanoyloxy)-ent-16-kau+ (NP0042409)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-21 00:04:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:17:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0042409 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | beta-D-glucopyranosyl-15alpha-(3-hydroxyl-3-methylbutanoyloxy)-ent-16-kau+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | beta-D-glucopyranosyl-15alpha-(3-hydroxyl-3-methylbutanoyloxy)-ent-16-kau+ is found in Mikania micrantha. beta-D-glucopyranosyl-15alpha-(3-hydroxyl-3-methylbutanoyloxy)-ent-16-kau+ was first documented in 2013 (Xu, Q., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0042409 (beta-D-glucopyranosyl-15alpha-(3-hydroxyl-3-methylbutanoyloxy)-ent-16-kau+)
Mrv1652306212102043D
89 93 0 0 0 0 999 V2000
4.4246 3.7441 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3518 2.9522 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9553 1.8345 0.5084 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9664 0.8232 0.3776 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3512 0.2061 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8834 0.4117 2.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4148 -0.8205 1.2224 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3115 -1.1290 2.4317 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0615 0.1048 2.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3241 -2.2123 2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5300 -1.6727 3.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5694 1.3503 -0.0636 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3275 -0.1356 0.2353 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0807 -0.6122 -0.0983 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1207 0.1952 0.6963 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0830 1.7159 0.2966 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5974 1.9691 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0279 2.4814 1.2773 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4344 1.8963 1.3811 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4143 0.4151 1.7352 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5518 -0.4488 0.7775 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4901 -1.8658 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1974 -0.6598 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 -1.1351 -1.5735 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5116 -0.3353 -0.6171 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1793 -0.4391 -1.8874 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3284 0.4153 -1.8077 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1107 0.4186 -3.0056 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2316 1.4587 -2.8714 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9248 1.6550 -4.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6836 -0.9832 -3.2515 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4748 -1.0229 -4.4444 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5300 -1.9751 -3.3714 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0695 -3.2993 -3.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6008 -1.9071 -2.1569 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5177 -2.8147 -2.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 2.2595 0.4975 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5937 3.7562 0.1155 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2384 4.0053 -1.2552 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3621 3.0166 -1.5727 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8004 1.5982 -1.5663 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6483 4.5180 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1030 3.6343 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 2.2119 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8882 -1.7252 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0321 -0.4544 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3762 0.8671 3.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6754 0.5556 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7154 -0.1606 3.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8128 -3.1271 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9819 -1.8798 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9453 -2.4930 2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8663 -0.9979 3.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 -0.7625 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5071 -0.3237 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2451 -0.5457 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1326 -1.6744 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7610 0.1655 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0905 1.3607 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4897 3.0181 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 1.7549 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5872 2.4812 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1251 3.5329 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9869 2.4395 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9891 2.0604 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4464 0.0457 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0199 0.3190 2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 -2.5926 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9353 -1.8650 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4985 -2.2458 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5202 -0.0585 -2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4817 0.7167 -3.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9528 1.1622 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8164 2.4229 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0966 0.7641 -4.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3361 -1.2827 -2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6083 -1.9782 -4.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9657 -1.7891 -4.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3039 -3.8988 -3.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1142 -2.3083 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6648 -2.3558 -2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5421 2.2318 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2444 4.2103 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3367 4.3264 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 5.0329 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4761 3.9436 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8348 3.2513 -2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5387 0.8944 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9089 1.5057 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
35 36 1 0 0 0 0
37 12 1 0 0 0 0
12 41 1 0 0 0 0
40 39 1 0 0 0 0
39 38 1 0 0 0 0
38 37 1 0 0 0 0
29 30 1 0 0 0 0
21 23 1 6 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
40 41 1 0 0 0 0
26 35 1 0 0 0 0
35 33 1 0 0 0 0
33 31 1 0 0 0 0
16 17 1 6 0 0 0
31 28 1 0 0 0 0
15 58 1 1 0 0 0
19 18 1 0 0 0 0
37 82 1 1 0 0 0
20 21 1 0 0 0 0
40 2 1 0 0 0 0
21 15 1 0 0 0 0
12 3 1 0 0 0 0
2 3 1 0 0 0 0
16 18 1 0 0 0 0
2 1 2 3 0 0 0
16 15 1 0 0 0 0
40 87 1 6 0 0 0
28 27 1 0 0 0 0
3 4 1 0 0 0 0
23 25 1 0 0 0 0
27 26 1 0 0 0 0
23 24 2 0 0 0 0
4 5 1 0 0 0 0
31 32 1 0 0 0 0
5 7 1 0 0 0 0
16 37 1 0 0 0 0
7 8 1 0 0 0 0
15 14 1 0 0 0 0
8 9 1 0 0 0 0
14 13 1 0 0 0 0
8 10 1 0 0 0 0
12 13 1 6 0 0 0
8 11 1 1 0 0 0
33 34 1 0 0 0 0
5 6 2 0 0 0 0
28 29 1 0 0 0 0
26 25 1 0 0 0 0
26 71 1 6 0 0 0
31 76 1 1 0 0 0
32 77 1 0 0 0 0
33 78 1 6 0 0 0
34 79 1 0 0 0 0
35 80 1 1 0 0 0
36 81 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
28 72 1 6 0 0 0
30 75 1 0 0 0 0
19 64 1 0 0 0 0
19 65 1 0 0 0 0
20 66 1 0 0 0 0
20 67 1 0 0 0 0
18 62 1 0 0 0 0
18 63 1 0 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
13 54 1 0 0 0 0
13 55 1 0 0 0 0
39 85 1 0 0 0 0
39 86 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
22 68 1 0 0 0 0
22 69 1 0 0 0 0
22 70 1 0 0 0 0
41 88 1 0 0 0 0
41 89 1 0 0 0 0
17 59 1 0 0 0 0
17 60 1 0 0 0 0
17 61 1 0 0 0 0
3 44 1 1 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
9 49 1 0 0 0 0
10 50 1 0 0 0 0
10 51 1 0 0 0 0
10 52 1 0 0 0 0
11 53 1 0 0 0 0
M END
3D MOL for NP0042409 (beta-D-glucopyranosyl-15alpha-(3-hydroxyl-3-methylbutanoyloxy)-ent-16-kau+)
RDKit 3D
89 93 0 0 0 0 0 0 0 0999 V2000
4.4246 3.7441 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3518 2.9522 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9553 1.8345 0.5084 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9664 0.8232 0.3776 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3512 0.2061 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8834 0.4117 2.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4148 -0.8205 1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3115 -1.1290 2.4317 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0615 0.1048 2.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3241 -2.2123 2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5300 -1.6727 3.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5694 1.3503 -0.0636 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3275 -0.1356 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 -0.6122 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 0.1952 0.6963 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0830 1.7159 0.2966 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5974 1.9691 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0279 2.4814 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4344 1.8963 1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4143 0.4151 1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5518 -0.4488 0.7775 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4901 -1.8658 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1974 -0.6598 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 -1.1351 -1.5735 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5116 -0.3353 -0.6171 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1793 -0.4391 -1.8874 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3284 0.4153 -1.8077 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1107 0.4186 -3.0056 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2316 1.4587 -2.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9248 1.6550 -4.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6836 -0.9832 -3.2515 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4748 -1.0229 -4.4444 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5300 -1.9751 -3.3714 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0695 -3.2993 -3.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6008 -1.9071 -2.1569 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5177 -2.8147 -2.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 2.2595 0.4975 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5937 3.7562 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2384 4.0053 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3621 3.0166 -1.5727 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8004 1.5982 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6483 4.5180 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1030 3.6343 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 2.2119 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8882 -1.7252 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0321 -0.4544 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3762 0.8671 3.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6754 0.5556 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7154 -0.1606 3.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8128 -3.1271 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9819 -1.8798 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9453 -2.4930 2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8663 -0.9979 3.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 -0.7625 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5071 -0.3237 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2451 -0.5457 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1326 -1.6744 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7610 0.1655 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0905 1.3607 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4897 3.0181 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 1.7549 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5872 2.4812 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1251 3.5329 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9869 2.4395 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9891 2.0604 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4464 0.0457 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0199 0.3190 2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 -2.5926 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9353 -1.8650 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4985 -2.2458 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5202 -0.0585 -2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4817 0.7167 -3.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9528 1.1622 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8164 2.4229 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0966 0.7641 -4.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3361 -1.2827 -2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6083 -1.9782 -4.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9657 -1.7891 -4.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3039 -3.8988 -3.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1142 -2.3083 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6648 -2.3558 -2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5421 2.2318 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2444 4.2103 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3367 4.3264 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 5.0329 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4761 3.9436 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8348 3.2513 -2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5387 0.8944 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9089 1.5057 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
35 36 1 0
37 12 1 0
12 41 1 0
40 39 1 0
39 38 1 0
38 37 1 0
29 30 1 0
21 23 1 6
19 20 1 0
21 22 1 0
40 41 1 0
26 35 1 0
35 33 1 0
33 31 1 0
16 17 1 6
31 28 1 0
15 58 1 1
19 18 1 0
37 82 1 1
20 21 1 0
40 2 1 0
21 15 1 0
12 3 1 0
2 3 1 0
16 18 1 0
2 1 2 3
16 15 1 0
40 87 1 6
28 27 1 0
3 4 1 0
23 25 1 0
27 26 1 0
23 24 2 0
4 5 1 0
31 32 1 0
5 7 1 0
16 37 1 0
7 8 1 0
15 14 1 0
8 9 1 0
14 13 1 0
8 10 1 0
12 13 1 6
8 11 1 1
33 34 1 0
5 6 2 0
28 29 1 0
26 25 1 0
26 71 1 6
31 76 1 1
32 77 1 0
33 78 1 6
34 79 1 0
35 80 1 1
36 81 1 0
29 73 1 0
29 74 1 0
28 72 1 6
30 75 1 0
19 64 1 0
19 65 1 0
20 66 1 0
20 67 1 0
18 62 1 0
18 63 1 0
14 56 1 0
14 57 1 0
13 54 1 0
13 55 1 0
39 85 1 0
39 86 1 0
38 83 1 0
38 84 1 0
22 68 1 0
22 69 1 0
22 70 1 0
41 88 1 0
41 89 1 0
17 59 1 0
17 60 1 0
17 61 1 0
3 44 1 1
1 42 1 0
1 43 1 0
7 45 1 0
7 46 1 0
9 47 1 0
9 48 1 0
9 49 1 0
10 50 1 0
10 51 1 0
10 52 1 0
11 53 1 0
M END
3D SDF for NP0042409 (beta-D-glucopyranosyl-15alpha-(3-hydroxyl-3-methylbutanoyloxy)-ent-16-kau+)
Mrv1652306212102043D
89 93 0 0 0 0 999 V2000
4.4246 3.7441 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3518 2.9522 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9553 1.8345 0.5084 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9664 0.8232 0.3776 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3512 0.2061 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8834 0.4117 2.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4148 -0.8205 1.2224 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3115 -1.1290 2.4317 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0615 0.1048 2.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3241 -2.2123 2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5300 -1.6727 3.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5694 1.3503 -0.0636 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3275 -0.1356 0.2353 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0807 -0.6122 -0.0983 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1207 0.1952 0.6963 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0830 1.7159 0.2966 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5974 1.9691 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0279 2.4814 1.2773 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4344 1.8963 1.3811 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4143 0.4151 1.7352 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5518 -0.4488 0.7775 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4901 -1.8658 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1974 -0.6598 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 -1.1351 -1.5735 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5116 -0.3353 -0.6171 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1793 -0.4391 -1.8874 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3284 0.4153 -1.8077 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1107 0.4186 -3.0056 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2316 1.4587 -2.8714 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9248 1.6550 -4.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6836 -0.9832 -3.2515 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4748 -1.0229 -4.4444 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5300 -1.9751 -3.3714 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0695 -3.2993 -3.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6008 -1.9071 -2.1569 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5177 -2.8147 -2.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 2.2595 0.4975 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5937 3.7562 0.1155 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2384 4.0053 -1.2552 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3621 3.0166 -1.5727 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8004 1.5982 -1.5663 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6483 4.5180 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1030 3.6343 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 2.2119 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8882 -1.7252 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0321 -0.4544 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3762 0.8671 3.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6754 0.5556 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7154 -0.1606 3.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8128 -3.1271 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9819 -1.8798 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9453 -2.4930 2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8663 -0.9979 3.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 -0.7625 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5071 -0.3237 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2451 -0.5457 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1326 -1.6744 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7610 0.1655 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0905 1.3607 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4897 3.0181 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 1.7549 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5872 2.4812 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1251 3.5329 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9869 2.4395 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9891 2.0604 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4464 0.0457 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0199 0.3190 2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 -2.5926 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9353 -1.8650 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4985 -2.2458 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5202 -0.0585 -2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4817 0.7167 -3.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9528 1.1622 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8164 2.4229 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0966 0.7641 -4.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3361 -1.2827 -2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6083 -1.9782 -4.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9657 -1.7891 -4.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3039 -3.8988 -3.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1142 -2.3083 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6648 -2.3558 -2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5421 2.2318 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2444 4.2103 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3367 4.3264 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 5.0329 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4761 3.9436 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8348 3.2513 -2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5387 0.8944 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9089 1.5057 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
35 36 1 0 0 0 0
37 12 1 0 0 0 0
12 41 1 0 0 0 0
40 39 1 0 0 0 0
39 38 1 0 0 0 0
38 37 1 0 0 0 0
29 30 1 0 0 0 0
21 23 1 6 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
40 41 1 0 0 0 0
26 35 1 0 0 0 0
35 33 1 0 0 0 0
33 31 1 0 0 0 0
16 17 1 6 0 0 0
31 28 1 0 0 0 0
15 58 1 1 0 0 0
19 18 1 0 0 0 0
37 82 1 1 0 0 0
20 21 1 0 0 0 0
40 2 1 0 0 0 0
21 15 1 0 0 0 0
12 3 1 0 0 0 0
2 3 1 0 0 0 0
16 18 1 0 0 0 0
2 1 2 3 0 0 0
16 15 1 0 0 0 0
40 87 1 6 0 0 0
28 27 1 0 0 0 0
3 4 1 0 0 0 0
23 25 1 0 0 0 0
27 26 1 0 0 0 0
23 24 2 0 0 0 0
4 5 1 0 0 0 0
31 32 1 0 0 0 0
5 7 1 0 0 0 0
16 37 1 0 0 0 0
7 8 1 0 0 0 0
15 14 1 0 0 0 0
8 9 1 0 0 0 0
14 13 1 0 0 0 0
8 10 1 0 0 0 0
12 13 1 6 0 0 0
8 11 1 1 0 0 0
33 34 1 0 0 0 0
5 6 2 0 0 0 0
28 29 1 0 0 0 0
26 25 1 0 0 0 0
26 71 1 6 0 0 0
31 76 1 1 0 0 0
32 77 1 0 0 0 0
33 78 1 6 0 0 0
34 79 1 0 0 0 0
35 80 1 1 0 0 0
36 81 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
28 72 1 6 0 0 0
30 75 1 0 0 0 0
19 64 1 0 0 0 0
19 65 1 0 0 0 0
20 66 1 0 0 0 0
20 67 1 0 0 0 0
18 62 1 0 0 0 0
18 63 1 0 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
13 54 1 0 0 0 0
13 55 1 0 0 0 0
39 85 1 0 0 0 0
39 86 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
22 68 1 0 0 0 0
22 69 1 0 0 0 0
22 70 1 0 0 0 0
41 88 1 0 0 0 0
41 89 1 0 0 0 0
17 59 1 0 0 0 0
17 60 1 0 0 0 0
17 61 1 0 0 0 0
3 44 1 1 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
9 49 1 0 0 0 0
10 50 1 0 0 0 0
10 51 1 0 0 0 0
10 52 1 0 0 0 0
11 53 1 0 0 0 0
M END
> <DATABASE_ID>
NP0042409
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]5([H])C(=C([H])[H])[C@]([H])(OC(=O)C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C5([H])[H])C([H])([H])C([H])([H])[C@]23[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C31H48O10/c1-16-17-7-8-20-29(4)10-6-11-30(5,27(37)41-26-24(36)23(35)22(34)18(15-32)39-26)19(29)9-12-31(20,13-17)25(16)40-21(33)14-28(2,3)38/h17-20,22-26,32,34-36,38H,1,6-15H2,2-5H3/t17-,18-,19+,20+,22-,23+,24-,25+,26+,29-,30-,31-/m1/s1
> <INCHI_KEY>
XSXPSVMPYIAGOS-CHGWGSRQSA-N
> <FORMULA>
C31H48O10
> <MOLECULAR_WEIGHT>
580.715
> <EXACT_MASS>
580.324747746
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
89
> <JCHEM_AVERAGE_POLARIZABILITY>
63.18553613725358
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10S,13R,15S)-15-[(3-hydroxy-3-methylbutanoyl)oxy]-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
> <ALOGPS_LOGP>
1.76
> <JCHEM_LOGP>
2.022900857666666
> <ALOGPS_LOGS>
-3.58
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.1900858381658
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195636790721405
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7421132891683904
> <JCHEM_POLAR_SURFACE_AREA>
162.98
> <JCHEM_REFRACTIVITY>
145.7664
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.53e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10S,13R,15S)-15-[(3-hydroxy-3-methylbutanoyl)oxy]-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0042409 (beta-D-glucopyranosyl-15alpha-(3-hydroxyl-3-methylbutanoyloxy)-ent-16-kau+)
RDKit 3D
89 93 0 0 0 0 0 0 0 0999 V2000
4.4246 3.7441 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3518 2.9522 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9553 1.8345 0.5084 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9664 0.8232 0.3776 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3512 0.2061 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8834 0.4117 2.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4148 -0.8205 1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3115 -1.1290 2.4317 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0615 0.1048 2.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3241 -2.2123 2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5300 -1.6727 3.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5694 1.3503 -0.0636 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3275 -0.1356 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 -0.6122 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 0.1952 0.6963 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0830 1.7159 0.2966 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5974 1.9691 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0279 2.4814 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4344 1.8963 1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4143 0.4151 1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5518 -0.4488 0.7775 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4901 -1.8658 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1974 -0.6598 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 -1.1351 -1.5735 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5116 -0.3353 -0.6171 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1793 -0.4391 -1.8874 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3284 0.4153 -1.8077 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1107 0.4186 -3.0056 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2316 1.4587 -2.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9248 1.6550 -4.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6836 -0.9832 -3.2515 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4748 -1.0229 -4.4444 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5300 -1.9751 -3.3714 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0695 -3.2993 -3.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6008 -1.9071 -2.1569 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5177 -2.8147 -2.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 2.2595 0.4975 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5937 3.7562 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2384 4.0053 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3621 3.0166 -1.5727 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8004 1.5982 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6483 4.5180 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1030 3.6343 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 2.2119 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8882 -1.7252 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0321 -0.4544 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3762 0.8671 3.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6754 0.5556 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7154 -0.1606 3.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8128 -3.1271 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9819 -1.8798 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9453 -2.4930 2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8663 -0.9979 3.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 -0.7625 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5071 -0.3237 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2451 -0.5457 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1326 -1.6744 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7610 0.1655 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0905 1.3607 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4897 3.0181 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 1.7549 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5872 2.4812 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1251 3.5329 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9869 2.4395 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9891 2.0604 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4464 0.0457 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0199 0.3190 2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 -2.5926 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9353 -1.8650 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4985 -2.2458 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5202 -0.0585 -2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4817 0.7167 -3.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9528 1.1622 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8164 2.4229 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0966 0.7641 -4.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3361 -1.2827 -2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6083 -1.9782 -4.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9657 -1.7891 -4.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3039 -3.8988 -3.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1142 -2.3083 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6648 -2.3558 -2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5421 2.2318 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2444 4.2103 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3367 4.3264 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 5.0329 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4761 3.9436 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8348 3.2513 -2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5387 0.8944 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9089 1.5057 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
35 36 1 0
37 12 1 0
12 41 1 0
40 39 1 0
39 38 1 0
38 37 1 0
29 30 1 0
21 23 1 6
19 20 1 0
21 22 1 0
40 41 1 0
26 35 1 0
35 33 1 0
33 31 1 0
16 17 1 6
31 28 1 0
15 58 1 1
19 18 1 0
37 82 1 1
20 21 1 0
40 2 1 0
21 15 1 0
12 3 1 0
2 3 1 0
16 18 1 0
2 1 2 3
16 15 1 0
40 87 1 6
28 27 1 0
3 4 1 0
23 25 1 0
27 26 1 0
23 24 2 0
4 5 1 0
31 32 1 0
5 7 1 0
16 37 1 0
7 8 1 0
15 14 1 0
8 9 1 0
14 13 1 0
8 10 1 0
12 13 1 6
8 11 1 1
33 34 1 0
5 6 2 0
28 29 1 0
26 25 1 0
26 71 1 6
31 76 1 1
32 77 1 0
33 78 1 6
34 79 1 0
35 80 1 1
36 81 1 0
29 73 1 0
29 74 1 0
28 72 1 6
30 75 1 0
19 64 1 0
19 65 1 0
20 66 1 0
20 67 1 0
18 62 1 0
18 63 1 0
14 56 1 0
14 57 1 0
13 54 1 0
13 55 1 0
39 85 1 0
39 86 1 0
38 83 1 0
38 84 1 0
22 68 1 0
22 69 1 0
22 70 1 0
41 88 1 0
41 89 1 0
17 59 1 0
17 60 1 0
17 61 1 0
3 44 1 1
1 42 1 0
1 43 1 0
7 45 1 0
7 46 1 0
9 47 1 0
9 48 1 0
9 49 1 0
10 50 1 0
10 51 1 0
10 52 1 0
11 53 1 0
M END
PDB for NP0042409 (beta-D-glucopyranosyl-15alpha-(3-hydroxyl-3-methylbutanoyloxy)-ent-16-kau+)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 4.425 3.744 -0.302 0.00 0.00 C+0 HETATM 2 C UNK 0 3.352 2.952 -0.436 0.00 0.00 C+0 HETATM 3 C UNK 0 2.955 1.835 0.508 0.00 0.00 C+0 HETATM 4 O UNK 0 3.966 0.823 0.378 0.00 0.00 O+0 HETATM 5 C UNK 0 4.351 0.206 1.525 0.00 0.00 C+0 HETATM 6 O UNK 0 3.883 0.412 2.638 0.00 0.00 O+0 HETATM 7 C UNK 0 5.415 -0.821 1.222 0.00 0.00 C+0 HETATM 8 C UNK 0 6.311 -1.129 2.432 0.00 0.00 C+0 HETATM 9 C UNK 0 7.061 0.105 2.943 0.00 0.00 C+0 HETATM 10 C UNK 0 7.324 -2.212 2.044 0.00 0.00 C+0 HETATM 11 O UNK 0 5.530 -1.673 3.499 0.00 0.00 O+0 HETATM 12 C UNK 0 1.569 1.350 -0.064 0.00 0.00 C+0 HETATM 13 C UNK 0 1.327 -0.136 0.235 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.081 -0.612 -0.098 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.121 0.195 0.696 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.083 1.716 0.297 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.597 1.969 -1.138 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.028 2.481 1.277 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.434 1.896 1.381 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.414 0.415 1.735 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.552 -0.449 0.778 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.490 -1.866 1.397 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.197 -0.660 -0.600 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.623 -1.135 -1.573 0.00 0.00 O+0 HETATM 25 O UNK 0 -4.512 -0.335 -0.617 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.179 -0.439 -1.887 0.00 0.00 C+0 HETATM 27 O UNK 0 -6.328 0.415 -1.808 0.00 0.00 O+0 HETATM 28 C UNK 0 -7.111 0.419 -3.006 0.00 0.00 C+0 HETATM 29 C UNK 0 -8.232 1.459 -2.871 0.00 0.00 C+0 HETATM 30 O UNK 0 -8.925 1.655 -4.099 0.00 0.00 O+0 HETATM 31 C UNK 0 -7.684 -0.983 -3.252 0.00 0.00 C+0 HETATM 32 O UNK 0 -8.475 -1.023 -4.444 0.00 0.00 O+0 HETATM 33 C UNK 0 -6.530 -1.975 -3.371 0.00 0.00 C+0 HETATM 34 O UNK 0 -7.069 -3.299 -3.514 0.00 0.00 O+0 HETATM 35 C UNK 0 -5.601 -1.907 -2.157 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.518 -2.815 -2.428 0.00 0.00 O+0 HETATM 37 C UNK 0 0.404 2.260 0.498 0.00 0.00 C+0 HETATM 38 C UNK 0 0.594 3.756 0.116 0.00 0.00 C+0 HETATM 39 C UNK 0 1.238 4.005 -1.255 0.00 0.00 C+0 HETATM 40 C UNK 0 2.362 3.017 -1.573 0.00 0.00 C+0 HETATM 41 C UNK 0 1.800 1.598 -1.566 0.00 0.00 C+0 HETATM 42 H UNK 0 4.648 4.518 -1.030 0.00 0.00 H+0 HETATM 43 H UNK 0 5.103 3.634 0.538 0.00 0.00 H+0 HETATM 44 H UNK 0 2.866 2.212 1.534 0.00 0.00 H+0 HETATM 45 H UNK 0 4.888 -1.725 0.896 0.00 0.00 H+0 HETATM 46 H UNK 0 6.032 -0.454 0.393 0.00 0.00 H+0 HETATM 47 H UNK 0 6.376 0.867 3.327 0.00 0.00 H+0 HETATM 48 H UNK 0 7.675 0.556 2.156 0.00 0.00 H+0 HETATM 49 H UNK 0 7.715 -0.161 3.782 0.00 0.00 H+0 HETATM 50 H UNK 0 6.813 -3.127 1.722 0.00 0.00 H+0 HETATM 51 H UNK 0 7.982 -1.880 1.234 0.00 0.00 H+0 HETATM 52 H UNK 0 7.945 -2.493 2.902 0.00 0.00 H+0 HETATM 53 H UNK 0 4.866 -0.998 3.752 0.00 0.00 H+0 HETATM 54 H UNK 0 2.042 -0.763 -0.312 0.00 0.00 H+0 HETATM 55 H UNK 0 1.507 -0.324 1.302 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.245 -0.546 -1.177 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.133 -1.674 0.159 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.761 0.166 1.739 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.091 1.361 -1.886 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.490 3.018 -1.426 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.662 1.755 -1.247 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.587 2.481 2.283 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.125 3.533 0.986 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.987 2.439 2.158 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.989 2.060 0.452 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.446 0.046 1.784 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.020 0.319 2.757 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.020 -2.593 0.727 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.935 -1.865 2.342 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.498 -2.246 1.603 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.520 -0.059 -2.679 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.482 0.717 -3.856 0.00 0.00 H+0 HETATM 73 H UNK 0 -8.953 1.162 -2.102 0.00 0.00 H+0 HETATM 74 H UNK 0 -7.816 2.423 -2.559 0.00 0.00 H+0 HETATM 75 H UNK 0 -9.097 0.764 -4.474 0.00 0.00 H+0 HETATM 76 H UNK 0 -8.336 -1.283 -2.422 0.00 0.00 H+0 HETATM 77 H UNK 0 -8.608 -1.978 -4.625 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.966 -1.789 -4.294 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.304 -3.899 -3.391 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.114 -2.308 -1.275 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.665 -2.356 -2.269 0.00 0.00 H+0 HETATM 82 H UNK 0 0.542 2.232 1.591 0.00 0.00 H+0 HETATM 83 H UNK 0 1.244 4.210 0.876 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.337 4.326 0.180 0.00 0.00 H+0 HETATM 85 H UNK 0 1.622 5.033 -1.284 0.00 0.00 H+0 HETATM 86 H UNK 0 0.476 3.944 -2.040 0.00 0.00 H+0 HETATM 87 H UNK 0 2.835 3.251 -2.532 0.00 0.00 H+0 HETATM 88 H UNK 0 2.539 0.894 -1.975 0.00 0.00 H+0 HETATM 89 H UNK 0 0.909 1.506 -2.185 0.00 0.00 H+0 CONECT 1 2 42 43 CONECT 2 40 3 1 CONECT 3 12 2 4 44 CONECT 4 3 5 CONECT 5 4 7 6 CONECT 6 5 CONECT 7 5 8 45 46 CONECT 8 7 9 10 11 CONECT 9 8 47 48 49 CONECT 10 8 50 51 52 CONECT 11 8 53 CONECT 12 37 41 3 13 CONECT 13 14 12 54 55 CONECT 14 15 13 56 57 CONECT 15 58 21 16 14 CONECT 16 17 18 15 37 CONECT 17 16 59 60 61 CONECT 18 19 16 62 63 CONECT 19 20 18 64 65 CONECT 20 19 21 66 67 CONECT 21 23 22 20 15 CONECT 22 21 68 69 70 CONECT 23 21 25 24 CONECT 24 23 CONECT 25 23 26 CONECT 26 35 27 25 71 CONECT 27 28 26 CONECT 28 31 27 29 72 CONECT 29 30 28 73 74 CONECT 30 29 75 CONECT 31 33 28 32 76 CONECT 32 31 77 CONECT 33 35 31 34 78 CONECT 34 33 79 CONECT 35 36 26 33 80 CONECT 36 35 81 CONECT 37 12 38 82 16 CONECT 38 39 37 83 84 CONECT 39 40 38 85 86 CONECT 40 39 41 2 87 CONECT 41 12 40 88 89 CONECT 42 1 CONECT 43 1 CONECT 44 3 CONECT 45 7 CONECT 46 7 CONECT 47 9 CONECT 48 9 CONECT 49 9 CONECT 50 10 CONECT 51 10 CONECT 52 10 CONECT 53 11 CONECT 54 13 CONECT 55 13 CONECT 56 14 CONECT 57 14 CONECT 58 15 CONECT 59 17 CONECT 60 17 CONECT 61 17 CONECT 62 18 CONECT 63 18 CONECT 64 19 CONECT 65 19 CONECT 66 20 CONECT 67 20 CONECT 68 22 CONECT 69 22 CONECT 70 22 CONECT 71 26 CONECT 72 28 CONECT 73 29 CONECT 74 29 CONECT 75 30 CONECT 76 31 CONECT 77 32 CONECT 78 33 CONECT 79 34 CONECT 80 35 CONECT 81 36 CONECT 82 37 CONECT 83 38 CONECT 84 38 CONECT 85 39 CONECT 86 39 CONECT 87 40 CONECT 88 41 CONECT 89 41 MASTER 0 0 0 0 0 0 0 0 89 0 186 0 END 3D PDB for NP0042409 (beta-D-glucopyranosyl-15alpha-(3-hydroxyl-3-methylbutanoyloxy)-ent-16-kau+)SMILES for NP0042409 (beta-D-glucopyranosyl-15alpha-(3-hydroxyl-3-methylbutanoyloxy)-ent-16-kau+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]5([H])C(=C([H])[H])[C@]([H])(OC(=O)C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C5([H])[H])C([H])([H])C([H])([H])[C@]23[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0042409 (beta-D-glucopyranosyl-15alpha-(3-hydroxyl-3-methylbutanoyloxy)-ent-16-kau+)InChI=1S/C31H48O10/c1-16-17-7-8-20-29(4)10-6-11-30(5,27(37)41-26-24(36)23(35)22(34)18(15-32)39-26)19(29)9-12-31(20,13-17)25(16)40-21(33)14-28(2,3)38/h17-20,22-26,32,34-36,38H,1,6-15H2,2-5H3/t17-,18-,19+,20+,22-,23+,24-,25+,26+,29-,30-,31-/m1/s1 Structure for NP0042409 (beta-D-glucopyranosyl-15alpha-(3-hydroxyl-3-methylbutanoyloxy)-ent-16-kau+)3D Structure for NP0042409 (beta-D-glucopyranosyl-15alpha-(3-hydroxyl-3-methylbutanoyloxy)-ent-16-kau+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C31H48O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 580.7150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 580.32475 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10S,13R,15S)-15-[(3-hydroxy-3-methylbutanoyl)oxy]-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10S,13R,15S)-15-[(3-hydroxy-3-methylbutanoyl)oxy]-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]5([H])C(=C([H])[H])[C@]([H])(OC(=O)C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C5([H])[H])C([H])([H])C([H])([H])[C@]23[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C31H48O10/c1-16-17-7-8-20-29(4)10-6-11-30(5,27(37)41-26-24(36)23(35)22(34)18(15-32)39-26)19(29)9-12-31(20,13-17)25(16)40-21(33)14-28(2,3)38/h17-20,22-26,32,34-36,38H,1,6-15H2,2-5H3/t17-,18-,19+,20+,22-,23+,24-,25+,26+,29-,30-,31-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XSXPSVMPYIAGOS-CHGWGSRQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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