Showing NP-Card for (E)-Aldosecologanin (NP0138088)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-05-31 16:46:14 UTC | |||||||||||||||
| Updated at | 2022-05-31 16:46:14 UTC | |||||||||||||||
| NP-MRD ID | NP0138088 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | (E)-Aldosecologanin | |||||||||||||||
| Description | AKOS032962496 belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review very few articles have been published on AKOS032962496. | |||||||||||||||
| Structure |  MOL for NP0138088 ((E)-Aldosecologanin)
Mrv1652305312218462D
70 73 0 0 1 0 999 V2000
-0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4302 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7158 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2868 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0013 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 0 0 0
2 3 1 0 0 0 0
4 3 1 6 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 6 0 0 0
9 11 1 1 0 0 0
12 11 1 6 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 6 0 0 0
17 18 1 0 0 0 0
15 19 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 1 0 0 0
19 22 1 0 0 0 0
22 23 1 1 0 0 0
22 24 1 6 0 0 0
22 25 1 0 0 0 0
12 25 1 0 0 0 0
25 26 1 6 0 0 0
25 27 1 6 0 0 0
9 28 1 0 0 0 0
4 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 1 0 0 0
30 31 2 0 0 0 0
6 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
2 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
39 36 1 1 0 0 0
39 40 1 6 0 0 0
39 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 1 0 0 0
44 46 1 6 0 0 0
47 46 1 6 0 0 0
47 48 1 1 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 1 0 0 0
50 52 1 6 0 0 0
52 53 1 0 0 0 0
50 54 1 0 0 0 0
54 55 1 6 0 0 0
54 56 1 1 0 0 0
54 57 1 0 0 0 0
57 58 1 1 0 0 0
57 59 1 6 0 0 0
57 60 1 0 0 0 0
47 60 1 0 0 0 0
60 61 1 6 0 0 0
60 62 1 6 0 0 0
44 63 1 0 0 0 0
39 63 1 0 0 0 0
63 64 1 6 0 0 0
63 65 1 6 0 0 0
65 66 2 0 0 0 0
41 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
M END
3D MOL for NP0138088 ((E)-Aldosecologanin)
RDKit 3D
99102 0 0 0 0 0 0 0 0999 V2000
-2.3056 -1.3895 -2.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3926 -0.7739 -2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4422 0.3923 -1.2001 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2879 0.1671 0.0353 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6143 -0.1080 -0.2775 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0139 -1.3526 0.2069 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3264 -2.1592 -0.8605 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5933 -1.9893 -1.3647 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8715 -0.6177 -1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9872 -0.3197 -2.9470 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6691 -2.3977 -0.3787 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2347 -3.6375 -0.7213 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0096 -2.5235 0.9844 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9635 -2.6467 1.9835 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1359 -1.2947 1.1988 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6640 -1.3804 2.5239 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2476 1.3358 0.8183 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3748 2.4052 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 2.2329 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4125 3.3367 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3893 3.1548 -1.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6947 4.5780 0.0947 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8644 5.6789 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0784 0.8384 -0.7306 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5566 0.0346 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2537 0.5838 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8763 -0.0189 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8670 -1.4217 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 -2.0278 0.5268 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1305 0.4428 1.5082 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3903 1.3721 2.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5745 2.2810 3.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3699 2.4422 3.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1718 3.0837 4.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 4.0014 5.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7317 1.3742 2.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5516 0.5021 2.2614 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4972 0.3518 0.8495 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9037 -0.8998 0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0643 -0.7962 -0.3002 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9055 -1.5266 -1.4413 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9986 -1.7361 -2.2218 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9582 -3.1796 -2.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9720 -4.0787 -1.6610 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3270 -1.3686 -1.6826 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8780 -0.2467 -2.3418 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4440 -1.2353 -0.2068 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4869 -1.9754 0.3475 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1513 -1.4980 0.5267 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1638 -0.8753 1.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1319 0.6403 0.3377 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0228 2.0198 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 2.1918 -1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3390 -1.0612 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3570 -2.2355 -3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3729 -1.1236 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9125 1.2572 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9261 -0.7140 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1581 -1.8561 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6853 -2.6944 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8851 -0.6747 -2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9401 0.1741 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5857 0.5986 -2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4712 -1.6263 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9439 -3.5011 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3694 -3.4393 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0374 -2.1354 2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6162 3.3585 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3395 5.9023 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1614 5.4237 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5042 6.5428 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3653 0.8946 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5356 -1.0311 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2660 0.1878 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 1.6244 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0523 -1.9430 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6313 -0.5771 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3553 3.8045 4.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6237 5.0042 4.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7458 4.0715 6.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0333 2.0329 3.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1976 1.1072 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3935 0.2366 -0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8413 -1.1191 -3.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7858 -3.3654 -3.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0097 -3.3712 -3.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5435 -4.8776 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0329 -2.2055 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7763 0.5187 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7037 -0.1618 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1674 -2.2485 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9320 -2.5728 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0997 -1.5615 2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8223 -0.0664 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2082 2.9005 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4875 1.3616 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6054 3.1939 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
26 25 1 0
25 24 1 0
24 19 1 0
19 18 2 0
18 17 1 0
17 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
8 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
4 3 1 0
3 2 1 0
2 1 2 3
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
26 27 2 0
27 28 1 0
28 29 2 0
27 30 1 0
30 31 1 0
31 36 2 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
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43 44 1 0
42 45 1 0
45 46 1 0
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47 48 1 0
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49 50 1 0
38 51 1 0
51 52 1 0
52 53 2 3
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
3 24 1 0
51 30 1 0
15 6 1 0
49 40 1 0
26 77 1 0
25 75 1 0
25 76 1 0
24 74 1 6
18 70 1 0
4 58 1 1
6 59 1 1
8 60 1 6
9 61 1 0
9 62 1 0
10 63 1 0
11 64 1 1
12 65 1 0
13 66 1 6
14 67 1 0
15 68 1 1
16 69 1 0
3 57 1 6
2 56 1 0
1 54 1 0
1 55 1 0
23 71 1 0
23 72 1 0
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28 78 1 0
30 79 1 1
36 83 1 0
38 84 1 6
40 85 1 6
42 86 1 6
43 87 1 0
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46 91 1 0
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48 93 1 0
49 94 1 1
50 95 1 0
51 96 1 6
52 97 1 0
53 98 1 0
53 99 1 0
35 80 1 0
35 81 1 0
35 82 1 0
M END
3D SDF for NP0138088 ((E)-Aldosecologanin)
Mrv1652305312218462D
70 73 0 0 1 0 999 V2000
-0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4289 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4302 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7158 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2868 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0013 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 0 0 0
2 3 1 0 0 0 0
4 3 1 6 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 6 0 0 0
9 11 1 1 0 0 0
12 11 1 6 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 6 0 0 0
17 18 1 0 0 0 0
15 19 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 1 0 0 0
19 22 1 0 0 0 0
22 23 1 1 0 0 0
22 24 1 6 0 0 0
22 25 1 0 0 0 0
12 25 1 0 0 0 0
25 26 1 6 0 0 0
25 27 1 6 0 0 0
9 28 1 0 0 0 0
4 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 1 0 0 0
30 31 2 0 0 0 0
6 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
2 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
39 36 1 1 0 0 0
39 40 1 6 0 0 0
39 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 1 0 0 0
44 46 1 6 0 0 0
47 46 1 6 0 0 0
47 48 1 1 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 1 0 0 0
50 52 1 6 0 0 0
52 53 1 0 0 0 0
50 54 1 0 0 0 0
54 55 1 6 0 0 0
54 56 1 1 0 0 0
54 57 1 0 0 0 0
57 58 1 1 0 0 0
57 59 1 6 0 0 0
57 60 1 0 0 0 0
47 60 1 0 0 0 0
60 61 1 6 0 0 0
60 62 1 6 0 0 0
44 63 1 0 0 0 0
39 63 1 0 0 0 0
63 64 1 6 0 0 0
63 65 1 6 0 0 0
65 66 2 0 0 0 0
41 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
M END
> <DATABASE_ID>
NP0138088
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C(C[C@]1([H])C(=CO[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])C=C)C(=O)OC)=C(C=O)[C@]1([H])C(=CO[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])C=C)C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C34H46O19/c1-5-15-17(18(29(44)46-3)12-48-31(15)52-33-27(42)25(40)23(38)20(10-36)50-33)8-7-14(9-35)22-16(6-2)32(49-13-19(22)30(45)47-4)53-34-28(43)26(41)24(39)21(11-37)51-34/h5-7,9,12-13,15-17,20-28,31-34,36-43H,1-2,8,10-11H2,3-4H3/t15-,16-,17+,20-,21-,22+,23-,24-,25+,26+,27-,28-,31+,32+,33+,34+/m1/s1
> <INCHI_KEY>
MWLKXILGJPSPKZ-XSVHLWJZSA-N
> <FORMULA>
C34H46O19
> <MOLECULAR_WEIGHT>
758.723
> <EXACT_MASS>
758.263329261
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
99
> <JCHEM_AVERAGE_POLARIZABILITY>
73.7980105674226
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (2S,3R,4S)-3-ethenyl-4-{3-[(2S,3R,4R)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-en-1-yl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
> <JCHEM_LOGP>
-2.4159649706666655
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.429545931102641
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.906900139480715
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084761564011
> <JCHEM_POLAR_SURFACE_AREA>
286.88999999999993
> <JCHEM_REFRACTIVITY>
175.3484
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
methyl (4S,5R,6S)-5-ethenyl-4-{3-[(2S,3R,4R)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-en-1-yl}-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0138088 ((E)-Aldosecologanin)HEADER PROTEIN 31-MAY-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 31-MAY-22 0 HETATM 1 H UNK 0 -1.334 -8.470 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.000 -9.240 0.000 0.00 0.00 C+0 HETATM 5 H UNK 0 1.334 -8.470 0.000 0.00 0.00 H+0 HETATM 6 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 0.000 -12.320 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 10 H UNK 0 -2.667 -10.780 0.000 0.00 0.00 H+0 HETATM 11 O UNK 0 -2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 13 H UNK 0 -4.001 -13.090 0.000 0.00 0.00 H+0 HETATM 14 O UNK 0 -1.334 -14.630 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 16 H UNK 0 -1.334 -17.710 0.000 0.00 0.00 H+0 HETATM 17 C UNK 0 -0.000 -16.940 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.000 -18.480 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 20 H UNK 0 -4.001 -17.710 0.000 0.00 0.00 H+0 HETATM 21 O UNK 0 -2.667 -18.480 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 23 H UNK 0 -5.335 -15.400 0.000 0.00 0.00 H+0 HETATM 24 O UNK 0 -5.335 -16.940 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 26 H UNK 0 -2.667 -15.400 0.000 0.00 0.00 H+0 HETATM 27 O UNK 0 -5.335 -13.860 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 29 H UNK 0 0.000 -10.780 0.000 0.00 0.00 H+0 HETATM 30 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 2.667 -7.700 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 1.334 -5.390 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 40 H UNK 0 -2.667 -6.160 0.000 0.00 0.00 H+0 HETATM 41 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 45 H UNK 0 -5.335 -6.160 0.000 0.00 0.00 H+0 HETATM 46 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 48 H UNK 0 -6.668 -3.850 0.000 0.00 0.00 H+0 HETATM 49 O UNK 0 -9.336 -5.390 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 51 H UNK 0 -12.003 -3.850 0.000 0.00 0.00 H+0 HETATM 52 C UNK 0 -12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -12.003 -6.930 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 55 H UNK 0 -10.669 -1.540 0.000 0.00 0.00 H+0 HETATM 56 O UNK 0 -12.003 -2.310 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 58 H UNK 0 -8.002 -1.540 0.000 0.00 0.00 H+0 HETATM 59 O UNK 0 -9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 61 H UNK 0 -9.336 -3.850 0.000 0.00 0.00 H+0 HETATM 62 O UNK 0 -6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 64 H UNK 0 -4.001 -3.850 0.000 0.00 0.00 H+0 HETATM 65 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -1.334 -0.770 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 0.000 -3.080 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 36 CONECT 3 2 4 CONECT 4 3 5 6 28 CONECT 5 4 CONECT 6 4 7 32 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 11 28 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 14 25 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 17 19 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 CONECT 19 15 20 21 22 CONECT 20 19 CONECT 21 19 CONECT 22 19 23 24 25 CONECT 23 22 CONECT 24 22 CONECT 25 22 12 26 27 CONECT 26 25 CONECT 27 25 CONECT 28 9 4 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 CONECT 32 6 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 CONECT 36 2 37 39 CONECT 37 36 38 CONECT 38 37 CONECT 39 36 40 41 63 CONECT 40 39 CONECT 41 39 42 67 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 46 63 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 49 60 CONECT 48 47 CONECT 49 47 50 CONECT 50 49 51 52 54 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 CONECT 54 50 55 56 57 CONECT 55 54 CONECT 56 54 CONECT 57 54 58 59 60 CONECT 58 57 CONECT 59 57 CONECT 60 57 47 61 62 CONECT 61 60 CONECT 62 60 CONECT 63 44 39 64 65 CONECT 64 63 CONECT 65 63 66 CONECT 66 65 CONECT 67 41 68 69 CONECT 68 67 CONECT 69 67 70 CONECT 70 69 MASTER 0 0 0 0 0 0 0 0 70 0 146 0 END SMILES for NP0138088 ((E)-Aldosecologanin)[H]C(C[C@]1([H])C(=CO[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])C=C)C(=O)OC)=C(C=O)[C@]1([H])C(=CO[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])C=C)C(=O)OC INCHI for NP0138088 ((E)-Aldosecologanin)InChI=1S/C34H46O19/c1-5-15-17(18(29(44)46-3)12-48-31(15)52-33-27(42)25(40)23(38)20(10-36)50-33)8-7-14(9-35)22-16(6-2)32(49-13-19(22)30(45)47-4)53-34-28(43)26(41)24(39)21(11-37)51-34/h5-7,9,12-13,15-17,20-28,31-34,36-43H,1-2,8,10-11H2,3-4H3/t15-,16-,17+,20-,21-,22+,23-,24-,25+,26+,27-,28-,31+,32+,33+,34+/m1/s1 3D Structure for NP0138088 ((E)-Aldosecologanin) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C34H46O19 | |||||||||||||||
| Average Mass | 758.7230 Da | |||||||||||||||
| Monoisotopic Mass | 758.26333 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | 471271-55-3 | |||||||||||||||
| SMILES | [H]C(C[C@]1([H])C(=CO[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])C=C)C(=O)OC)=C(C=O)[C@]1([H])C(=CO[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])C=C)C(=O)OC | |||||||||||||||
| InChI Identifier | InChI=1S/C34H46O19/c1-5-15-17(18(29(44)46-3)12-48-31(15)52-33-27(42)25(40)23(38)20(10-36)50-33)8-7-14(9-35)22-16(6-2)32(49-13-19(22)30(45)47-4)53-34-28(43)26(41)24(39)21(11-37)51-34/h5-7,9,12-13,15-17,20-28,31-34,36-43H,1-2,8,10-11H2,3-4H3/t15-,16-,17+,20-,21-,22+,23-,24-,25+,26+,27-,28-,31+,32+,33+,34+/m1/s1 | |||||||||||||||
| InChI Key | MWLKXILGJPSPKZ-XSVHLWJZSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||
| Chemical Taxonomy | ||||||||||||||||
| Description | Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. | |||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||
| Class | Prenol lipids | |||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||
| Direct Parent | Terpene glycosides | |||||||||||||||
| Alternative Parents |
| |||||||||||||||
| Substituents |
| |||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||
| External Descriptors | Not Available | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
| |||||||||||||||
| Predicted Properties |
| |||||||||||||||
| External Links | ||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||
| BiGG ID | Not Available | |||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||
| METLIN ID | Not Available | |||||||||||||||
| PubChem Compound | 132587056 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | Not Available | |||||||||||||||
