Showing NP-Card for 7-epimekongensine, (rel)- (NP0214756)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-05 14:09:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-05 14:09:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0214756 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 7-epimekongensine, (rel)- | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0214756 (7-epimekongensine, (rel)-)
Mrv1652309052216092D
66 71 0 0 1 0 999 V2000
4.1546 -0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0571 0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8127 -1.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3023 -0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6174 0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2068 0.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0482 0.5696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3627 -0.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4731 -1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0217 -2.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5942 -2.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 1.0350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0734 1.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3648 2.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2957 3.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2928 3.7551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4569 1.9682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7220 1.7926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3979 1.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2740 1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7870 2.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8467 0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6714 0.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0625 -0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6289 -0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8043 -0.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4132 -0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0258 1.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2230 2.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1010 2.7399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7004 3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8627 3.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7148 3.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1797 2.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7492 3.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3872 1.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1799 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7741 1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5756 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7828 0.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1886 0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6442 0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 -0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9949 -0.4172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4340 -1.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 -1.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9232 -2.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 -3.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5501 -3.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1992 0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3506 -0.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4856 0.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3237 1.1906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2604 0.3852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1890 0.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0473 0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7852 0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4834 1.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5386 0.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0056 -0.8113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6912 -1.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7108 -2.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5080 -1.7476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1961 1.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6655 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0789 2.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
6 5 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 1 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
7 12 1 0 0 0 0
12 13 1 6 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
12 17 1 0 0 0 0
17 18 1 1 0 0 0
18 19 1 1 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
22 27 1 0 0 0 0
18 28 1 0 0 0 0
6 28 1 0 0 0 0
28 29 1 6 0 0 0
29 30 1 0 0 0 0
17 30 1 0 0 0 0
30 31 1 6 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
36 41 1 0 0 0 0
41 42 1 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
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
44 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
53 52 1 6 0 0 0
53 54 1 0 0 0 0
54 55 1 1 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 2 0 0 0 0
54 59 1 0 0 0 0
6 59 1 0 0 0 0
59 60 1 1 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 2 0 0 0 0
53 64 1 0 0 0 0
28 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 6 0 0 0
M END
3D MOL for NP0214756 (7-epimekongensine, (rel)-)
RDKit 3D
117122 0 0 0 0 0 0 0 0999 V2000
1.0812 3.6387 -4.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2787 2.5012 -3.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3998 1.9314 -3.3982 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2361 2.1618 -2.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4300 1.0676 -1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9057 0.9196 -0.8528 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9125 0.5922 -1.8919 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7388 1.7138 -2.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9157 2.3387 -3.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7693 3.5202 -3.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2879 1.8514 -4.2415 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6763 -0.6857 -1.7412 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9736 -1.3225 -2.9470 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2427 -1.5097 -3.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4343 -2.2033 -4.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2280 -1.1127 -2.7858 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0889 -1.6579 -0.8002 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0503 -0.8314 0.5204 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0443 -1.7928 1.4989 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1196 -1.9617 2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1696 -1.2474 2.2901 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0485 -3.0054 3.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0990 -3.2131 4.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0553 -4.1945 5.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9519 -4.9954 5.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8934 -4.8049 4.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9434 -3.8146 3.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7858 -0.0836 0.2606 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0774 -1.0576 -0.3131 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6723 -2.0244 -0.9183 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2082 -2.3543 -2.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3915 -3.3320 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7511 -3.2828 0.6272 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8434 -4.0673 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9388 -4.9412 1.7105 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0368 -4.0729 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5553 -5.2818 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6817 -5.2923 -1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3069 -4.1352 -1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7810 -2.9866 -1.3227 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6968 -2.9367 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2520 -1.5587 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4395 -0.8264 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1569 0.5828 0.8281 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0458 1.5121 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3489 0.9573 1.5522 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4496 2.2172 2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6720 2.6461 2.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4672 2.9806 1.9793 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9785 0.6514 1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1974 -0.1686 2.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9820 1.4533 1.5285 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6265 1.6409 1.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1939 2.6558 0.4738 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1219 3.9335 1.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5719 5.0887 0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2646 6.4079 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5103 5.0087 -0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0745 2.3020 -0.2850 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1832 2.5563 0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0907 3.5865 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2699 3.7294 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8887 4.4018 -0.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2572 0.4280 1.5481 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2762 0.5937 2.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 -0.5786 2.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8992 3.2615 -5.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2974 4.3204 -3.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 4.2113 -4.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2959 1.1261 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5825 0.2194 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4332 0.4347 -2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5501 3.6868 -2.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2683 3.3236 -4.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1270 4.4163 -3.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6716 -0.3825 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4015 -1.9035 -5.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4070 -3.2930 -4.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5978 -1.9926 -5.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7729 -2.5141 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9717 -0.2165 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9653 -2.5833 4.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8868 -4.3545 5.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9019 -5.7715 6.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0166 -5.4457 4.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0968 -3.7057 2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9011 -2.2262 -2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3435 -3.4536 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7055 -1.8219 -3.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2517 -3.6309 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3732 -4.1917 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0928 -6.2289 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1193 -6.2296 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1965 -4.1276 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7262 -1.0593 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5022 -1.7402 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1836 -0.7492 -0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9011 -1.4439 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3825 2.3487 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0696 1.9148 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6721 0.9197 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3023 1.7268 3.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2436 3.3946 2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4039 3.0130 3.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4472 2.1815 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0322 2.8828 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4157 6.2211 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2042 7.0458 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2064 6.8930 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0689 3.0556 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8224 2.7884 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9593 4.0741 2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9183 4.5193 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0345 1.5626 3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2999 0.7393 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1654 -0.1432 3.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 -1.3088 2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
6 5 1 6
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 2 0
12 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
18 28 1 0
28 29 1 6
29 30 1 0
30 31 1 6
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 1 1
46 47 1 0
47 48 1 0
47 49 2 0
44 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 2 0
54 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 2 0
53 64 1 0
64 65 1 0
64 66 1 1
28 6 1 0
64 28 1 0
59 6 1 0
30 17 1 0
41 36 1 0
27 22 1 0
1 67 1 0
1 68 1 0
1 69 1 0
5 70 1 0
5 71 1 0
7 72 1 6
10 73 1 0
10 74 1 0
10 75 1 0
12 76 1 1
15 77 1 0
15 78 1 0
15 79 1 0
17 80 1 1
18 81 1 1
23 82 1 0
24 83 1 0
25 84 1 0
26 85 1 0
27 86 1 0
31 87 1 0
31 88 1 0
31 89 1 0
32 90 1 0
32 91 1 0
37 92 1 0
38 93 1 0
39 94 1 0
42 95 1 0
42 96 1 0
43 97 1 0
43 98 1 0
45 99 1 0
45100 1 0
45101 1 0
48102 1 0
48103 1 0
48104 1 0
53105 1 1
54106 1 6
57107 1 0
57108 1 0
57109 1 0
59110 1 6
62111 1 0
62112 1 0
62113 1 0
65114 1 0
65115 1 0
65116 1 0
66117 1 0
M END
3D SDF for NP0214756 (7-epimekongensine, (rel)-)
Mrv1652309052216092D
66 71 0 0 1 0 999 V2000
4.1546 -0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0571 0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8127 -1.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3023 -0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6174 0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2068 0.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0482 0.5696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3627 -0.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4731 -1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0217 -2.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5942 -2.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 1.0350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0734 1.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3648 2.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2957 3.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2928 3.7551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4569 1.9682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7220 1.7926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3979 1.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2740 1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7870 2.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8467 0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6714 0.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0625 -0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6289 -0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8043 -0.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4132 -0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0258 1.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2230 2.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1010 2.7399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7004 3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8627 3.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7148 3.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1797 2.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7492 3.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3872 1.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1799 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7741 1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5756 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7828 0.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1886 0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6442 0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 -0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9949 -0.4172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4340 -1.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 -1.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9232 -2.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 -3.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5501 -3.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1992 0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3506 -0.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4856 0.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3237 1.1906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2604 0.3852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1890 0.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0473 0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7852 0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4834 1.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5386 0.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0056 -0.8113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6912 -1.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7108 -2.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5080 -1.7476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1961 1.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6655 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0789 2.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
6 5 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 1 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
7 12 1 0 0 0 0
12 13 1 6 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
12 17 1 0 0 0 0
17 18 1 1 0 0 0
18 19 1 1 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
22 27 1 0 0 0 0
18 28 1 0 0 0 0
6 28 1 0 0 0 0
28 29 1 6 0 0 0
29 30 1 0 0 0 0
17 30 1 0 0 0 0
30 31 1 6 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
36 41 1 0 0 0 0
41 42 1 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
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
44 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
53 52 1 6 0 0 0
53 54 1 0 0 0 0
54 55 1 1 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 2 0 0 0 0
54 59 1 0 0 0 0
6 59 1 0 0 0 0
59 60 1 1 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 2 0 0 0 0
53 64 1 0 0 0 0
28 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 6 0 0 0
M END
> <DATABASE_ID>
NP0214756
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)C4=CC=CC=C4)[C@@]11O[C@@]3(C)COC(=O)C3=CC=CN=C3CC[C@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]1(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C45H51NO20/c1-22(47)57-21-44-36(61-25(4)50)32(59-23(2)48)31-34(63-38(53)28-14-11-10-12-15-28)45(44)43(9,56)35(33(60-24(3)49)37(44)62-26(5)51)64-40(55)41(7,65-27(6)52)18-17-30-29(16-13-19-46-30)39(54)58-20-42(31,8)66-45/h10-16,19,31-37,56H,17-18,20-21H2,1-9H3/t31-,32+,33+,34?,35+,36-,37+,41+,42+,43+,44+,45+/m1/s1
> <INCHI_KEY>
ZOOHSIOMIRBBDY-GFDGPKGISA-N
> <FORMULA>
C45H51NO20
> <MOLECULAR_WEIGHT>
925.89
> <EXACT_MASS>
925.300443046
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
117
> <JCHEM_AVERAGE_POLARIZABILITY>
90.34328393762651
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,15S,18S,19R,20R,21S,22S,23S,24R,25R,26S)-15,19,20,22,23-pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-25-yl benzoate
> <JCHEM_LOGP>
1.1726170173333292
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735119163124303
> <JCHEM_PKA_STRONGEST_BASIC>
2.714854875685935
> <JCHEM_POLAR_SURFACE_AREA>
279.04999999999995
> <JCHEM_REFRACTIVITY>
214.27610000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,15S,18S,19R,20R,21S,22S,23S,24R,25R,26S)-15,19,20,22,23-pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-25-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0214756 (7-epimekongensine, (rel)-)HEADER PROTEIN 05-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 05-SEP-22 0 HETATM 1 C UNK 0 7.755 -0.179 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 5.707 0.057 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 5.250 -1.938 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 4.298 -0.000 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 3.019 0.238 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.253 1.510 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.823 1.063 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 4.410 -1.248 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 4.616 -3.187 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.640 -4.705 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 2.976 -3.958 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 4.972 1.932 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 5.737 3.620 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 6.281 5.210 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.019 5.640 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 6.146 7.009 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 4.586 3.674 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 3.214 3.346 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 4.476 2.731 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 6.112 2.507 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 7.069 3.873 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 7.181 1.096 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 8.720 1.050 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 9.450 -0.305 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 8.641 -1.616 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 7.101 -1.570 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.371 -0.214 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.915 3.142 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 2.283 4.802 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 3.922 5.114 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 3.174 6.585 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 5.344 5.903 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 6.934 5.852 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 7.802 4.512 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 8.865 6.158 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 8.189 2.954 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 9.669 3.380 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 10.778 2.312 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 10.408 0.817 0.000 0.00 0.00 C+0 HETATM 40 N UNK 0 8.928 0.391 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 7.819 1.459 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 6.802 0.118 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 5.370 -0.654 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 3.724 -0.779 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 2.677 -2.070 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 3.596 -2.919 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 3.590 -5.002 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 4.645 -6.359 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 2.894 -6.503 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 2.239 0.065 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 0.654 -0.669 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 0.906 1.393 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -0.604 2.222 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.486 0.719 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -2.220 0.771 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -3.822 1.190 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.199 0.356 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -4.636 2.552 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 1.005 0.299 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.010 -1.514 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -1.290 -2.749 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.327 -4.402 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.815 -3.262 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 0.366 3.421 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.242 3.871 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.147 5.005 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 CONECT 6 5 7 28 59 CONECT 7 6 8 12 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 CONECT 12 7 13 17 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 CONECT 17 12 18 30 CONECT 18 17 19 28 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 27 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 22 CONECT 28 18 6 29 64 CONECT 29 28 30 CONECT 30 29 17 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 41 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 36 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 46 50 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 CONECT 50 44 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 54 64 CONECT 54 53 55 59 CONECT 55 54 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 CONECT 59 54 6 60 CONECT 60 59 61 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 CONECT 64 53 28 65 66 CONECT 65 64 CONECT 66 64 MASTER 0 0 0 0 0 0 0 0 66 0 142 0 END SMILES for NP0214756 (7-epimekongensine, (rel)-)CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)C4=CC=CC=C4)[C@@]11O[C@@]3(C)COC(=O)C3=CC=CN=C3CC[C@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]1(C)O INCHI for NP0214756 (7-epimekongensine, (rel)-)InChI=1S/C45H51NO20/c1-22(47)57-21-44-36(61-25(4)50)32(59-23(2)48)31-34(63-38(53)28-14-11-10-12-15-28)45(44)43(9,56)35(33(60-24(3)49)37(44)62-26(5)51)64-40(55)41(7,65-27(6)52)18-17-30-29(16-13-19-46-30)39(54)58-20-42(31,8)66-45/h10-16,19,31-37,56H,17-18,20-21H2,1-9H3/t31-,32+,33+,34?,35+,36-,37+,41+,42+,43+,44+,45+/m1/s1 3D Structure for NP0214756 (7-epimekongensine, (rel)-) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C45H51NO20 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 925.8900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 925.30044 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,15S,18S,19R,20R,21S,22S,23S,24R,25R,26S)-15,19,20,22,23-pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-25-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,15S,18S,19R,20R,21S,22S,23S,24R,25R,26S)-15,19,20,22,23-pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-25-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)C4=CC=CC=C4)[C@@]11O[C@@]3(C)COC(=O)C3=CC=CN=C3CC[C@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]1(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H51NO20/c1-22(47)57-21-44-36(61-25(4)50)32(59-23(2)48)31-34(63-38(53)28-14-11-10-12-15-28)45(44)43(9,56)35(33(60-24(3)49)37(44)62-26(5)51)64-40(55)41(7,65-27(6)52)18-17-30-29(16-13-19-46-30)39(54)58-20-42(31,8)66-45/h10-16,19,31-37,56H,17-18,20-21H2,1-9H3/t31-,32+,33+,34?,35+,36-,37+,41+,42+,43+,44+,45+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZOOHSIOMIRBBDY-GFDGPKGISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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