Showing NP-Card for hypoglaunine c (NP0288337)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-09 17:59:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-09 17:59:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0288337 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | hypoglaunine c | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | hypoglaunine c is found in Tripterygium hypoglaucum and Tripterygium wilfordii. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0288337 (hypoglaunine c)
Mrv1652309092219592D
63 68 0 0 1 0 999 V2000
-3.0245 -2.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1491 -2.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7212 -3.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4170 -1.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9685 -1.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1824 -1.0786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7732 -0.4386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8004 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6342 0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4924 0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0621 1.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5911 0.3463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7708 1.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6533 2.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1664 2.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1186 2.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3719 0.5047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5044 -0.2339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1230 0.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0729 0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8419 0.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3642 1.7173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6889 -0.9104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4283 -0.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 0.4659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9461 1.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6671 1.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5086 1.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1662 0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5549 1.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6315 -0.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2548 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0345 0.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1909 -0.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5676 -1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6148 -1.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3800 -2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1264 -2.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9175 -2.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2293 -3.2511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4134 -2.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4594 -3.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5760 -2.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8999 -2.3801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0704 -2.4997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4502 -3.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3983 -4.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0658 -4.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2592 -4.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0067 -5.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5606 -6.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3671 -6.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6196 -5.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0657 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4620 -1.8644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4070 -2.4835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1918 -3.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6785 -3.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0932 -3.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1765 -1.5926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8544 -2.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8783 -1.1251 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 6 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 6 0 0 0
18 19 1 6 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
18 23 1 0 0 0 0
6 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 0 0 0 0
17 25 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
31 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
45 44 1 1 0 0 0
45 46 1 0 0 0 0
46 47 1 6 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
50 55 1 0 0 0 0
46 56 1 0 0 0 0
6 56 1 0 0 0 0
56 57 1 6 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 2 0 0 0 0
45 61 1 0 0 0 0
23 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 1 0 0 0
M END
3D MOL for NP0288337 (hypoglaunine c)
RDKit 3D
112117 0 0 0 0 0 0 0 0999 V2000
-3.2365 1.4262 3.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3635 0.5937 1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4440 -0.0401 1.6500 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3551 0.4746 0.9708 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4985 -0.3047 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3768 -0.4086 -1.1260 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8540 -1.4744 -2.0226 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2372 -1.2705 -2.3237 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7138 -1.0676 -3.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1761 -0.8681 -3.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 -1.0534 -4.5615 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 -2.8102 -1.3444 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0630 -3.3188 -0.9762 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7038 -4.3642 -1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0441 -4.7828 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1346 -4.9610 -2.5058 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7542 -3.0476 -0.2809 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3583 -1.7266 0.4493 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4774 -1.8816 1.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1241 -1.6957 2.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0108 -1.8564 4.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0690 -1.3611 3.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0449 -0.9995 -0.7289 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4969 -1.9853 -1.5984 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5995 -3.1763 -1.0268 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4202 -4.1547 -2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6409 -3.7015 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9561 -3.2937 -0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9540 -3.2269 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8857 -4.1779 0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2453 -2.2753 1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0796 -2.8804 3.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2652 -2.2592 4.2930 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6351 -0.9740 4.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8160 -0.3298 3.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6285 -0.9634 1.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0207 -0.1076 0.6970 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6014 0.0453 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5650 1.2120 0.4634 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3843 1.6566 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2501 2.0405 1.4429 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2854 1.8106 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5493 3.1408 0.0979 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0042 1.6200 0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8001 1.1256 -0.0851 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2726 1.8884 -0.8305 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8525 2.9273 -0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7389 4.2577 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0290 4.5823 -1.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4092 5.2380 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2000 4.8626 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8350 5.8096 2.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6794 7.1487 1.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8997 7.5472 0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2752 6.6039 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2573 1.0105 -1.6100 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5063 1.7199 -1.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2344 2.2858 -2.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5224 3.0154 -2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8216 2.2017 -3.5867 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9501 -0.0071 -1.0540 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3590 -0.4502 -1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7451 0.3642 -2.4015 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8298 2.3544 3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5677 0.8318 4.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1879 1.6814 3.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3110 0.2072 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0309 -1.2468 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3158 -1.4298 -2.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5746 -0.0640 -3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7410 -1.7918 -3.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3793 -0.6741 -4.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5222 -3.5120 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4837 -4.0102 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 -5.7292 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6919 -5.0527 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9863 -3.8482 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3098 -1.3986 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7830 -1.0609 3.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4204 -1.6708 4.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4031 -2.8743 4.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4683 -4.5686 -2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2225 -3.6650 -3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1781 -5.0159 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2350 -3.8660 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7142 -4.8359 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8126 -3.9468 3.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7792 -0.4856 5.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1149 0.6953 3.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9498 -0.7604 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9166 -0.8497 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0268 -0.0479 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8569 0.9306 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8921 2.5381 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4263 1.8452 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2653 0.8029 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2830 2.9567 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3692 0.6565 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3253 2.3971 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3409 3.8321 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4406 5.4936 3.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2007 7.8447 2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8004 8.6086 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6546 6.8629 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1938 1.1218 -2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7762 3.0501 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2864 2.4988 -2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4020 4.0462 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9463 0.3569 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6883 -0.8062 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3068 -1.3348 -1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8475 -0.4196 -2.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
38 37 1 0
37 36 1 0
36 35 2 0
35 34 1 0
34 33 2 0
33 32 1 0
32 31 2 0
31 29 1 0
29 30 2 0
29 28 1 0
28 27 1 0
27 25 1 0
25 26 1 6
25 24 1 0
23 24 1 6
23 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 2 0
18 17 1 0
17 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 2 0
12 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 6 1 0
6 5 1 1
5 4 1 0
4 2 1 0
2 1 1 0
2 3 2 0
6 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 2 0
56 46 1 0
46 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 2 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
46 45 1 0
45 44 1 0
44 42 1 0
42 43 2 0
42 39 1 0
39 40 1 0
39 41 1 1
45 61 1 0
61 62 1 0
61 63 1 6
39 37 1 0
31 36 1 0
17 25 1 0
55 50 1 0
6 23 1 0
61 23 1 0
38 91 1 0
38 92 1 0
38 93 1 0
37 90 1 6
35 89 1 0
34 88 1 0
32 87 1 0
27 85 1 0
27 86 1 0
26 82 1 0
26 83 1 0
26 84 1 0
18 78 1 1
21 79 1 0
21 80 1 0
21 81 1 0
17 77 1 1
12 73 1 6
15 74 1 0
15 75 1 0
15 76 1 0
7 69 1 6
10 70 1 0
10 71 1 0
10 72 1 0
5 67 1 0
5 68 1 0
1 64 1 0
1 65 1 0
1 66 1 0
56105 1 6
59106 1 0
59107 1 0
59108 1 0
46 99 1 6
51100 1 0
52101 1 0
53102 1 0
54103 1 0
55104 1 0
45 98 1 1
40 94 1 0
40 95 1 0
40 96 1 0
41 97 1 0
62109 1 0
62110 1 0
62111 1 0
63112 1 0
M END
3D SDF for NP0288337 (hypoglaunine c)
Mrv1652309092219592D
63 68 0 0 1 0 999 V2000
-3.0245 -2.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1491 -2.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7212 -3.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4170 -1.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9685 -1.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1824 -1.0786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7732 -0.4386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8004 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6342 0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4924 0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0621 1.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5911 0.3463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7708 1.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6533 2.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1664 2.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1186 2.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3719 0.5047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5044 -0.2339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1230 0.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0729 0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8419 0.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3642 1.7173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6889 -0.9104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4283 -0.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 0.4659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9461 1.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6671 1.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5086 1.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1662 0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5549 1.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6315 -0.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2548 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0345 0.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1909 -0.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5676 -1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6148 -1.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3800 -2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1264 -2.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9175 -2.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2293 -3.2511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4134 -2.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4594 -3.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5760 -2.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8999 -2.3801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0704 -2.4997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4502 -3.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3983 -4.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0658 -4.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2592 -4.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0067 -5.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5606 -6.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3671 -6.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6196 -5.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0657 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4620 -1.8644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4070 -2.4835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1918 -3.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6785 -3.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0932 -3.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1765 -1.5926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8544 -2.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8783 -1.1251 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 6 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 6 0 0 0
18 19 1 6 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
18 23 1 0 0 0 0
6 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 0 0 0 0
17 25 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
31 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
45 44 1 1 0 0 0
45 46 1 0 0 0 0
46 47 1 6 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
50 55 1 0 0 0 0
46 56 1 0 0 0 0
6 56 1 0 0 0 0
56 57 1 6 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 2 0 0 0 0
45 61 1 0 0 0 0
23 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 1 0 0 0
M END
> <DATABASE_ID>
NP0288337
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1C2=CC=NC=C2C(=O)OC[C@]2(C)O[C@]34[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)C2=CC=CC=C2)[C@H](OC(=O)C1(C)O)[C@]4(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C43H49NO19/c1-20-27-15-16-44-17-28(27)37(51)56-18-39(7)29-30(57-22(3)46)34(59-24(5)48)42(19-55-21(2)45)35(60-25(6)49)31(61-36(50)26-13-11-10-12-14-26)33(62-38(52)40(20,8)53)41(9,54)43(42,63-39)32(29)58-23(4)47/h10-17,20,29-35,53-54H,18-19H2,1-9H3/t20?,29-,30-,31+,32?,33+,34-,35+,39+,40?,41+,42-,43+/m1/s1
> <INCHI_KEY>
MOTYOVLJDKAHIA-ANYMNKGBSA-N
> <FORMULA>
C43H49NO19
> <MOLECULAR_WEIGHT>
883.853
> <EXACT_MASS>
883.289878362
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
112
> <JCHEM_AVERAGE_POLARIZABILITY>
86.11691999178242
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-18-yl benzoate
> <JCHEM_LOGP>
0.7779798066666648
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.846366375892202
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.088520718432777
> <JCHEM_PKA_STRONGEST_BASIC>
3.1754584368197722
> <JCHEM_POLAR_SURFACE_AREA>
272.97999999999996
> <JCHEM_REFRACTIVITY>
205.41900000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-18-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0288337 (hypoglaunine c)HEADER PROTEIN 09-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 09-SEP-22 0 HETATM 1 C UNK 0 -5.646 -4.162 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.012 -4.684 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 -3.213 -6.145 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 -2.645 -3.582 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.808 -2.283 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.340 -2.013 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.443 -0.819 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.361 -0.476 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.917 0.718 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.519 0.383 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -5.716 2.130 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.103 0.646 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.439 2.503 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.219 4.233 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.177 5.567 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.221 5.513 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 0.694 0.942 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.941 -0.437 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.230 0.976 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.003 1.546 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.438 0.845 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.547 3.206 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 1.286 -1.699 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 2.666 -0.741 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 2.306 0.870 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.766 2.430 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.112 2.242 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 4.683 2.228 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 5.910 1.246 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 6.636 2.712 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 6.779 -0.060 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 7.942 0.949 0.000 0.00 0.00 C+0 HETATM 33 N UNK 0 9.398 0.446 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 9.690 -1.066 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 8.526 -2.075 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 7.071 -1.572 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 6.748 -3.131 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.176 -3.898 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 5.836 -4.408 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 7.313 -5.242 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 6.028 -6.069 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 4.505 -5.239 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 4.591 -6.872 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 2.942 -5.400 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 1.680 -4.443 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 0.131 -4.666 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 0.840 -6.235 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 0.743 -7.932 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 1.990 -8.947 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -0.484 -9.066 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.013 -10.532 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.046 -11.674 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.552 -11.349 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.023 -9.883 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.989 -8.742 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.862 -3.480 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -2.626 -4.636 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -4.091 -5.884 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.133 -7.399 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -5.774 -6.236 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 2.196 -2.973 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 3.462 -3.832 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 3.506 -2.100 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 23 56 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 25 CONECT 18 17 19 23 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 CONECT 23 18 6 24 61 CONECT 24 23 25 CONECT 25 24 17 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 36 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 31 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 42 CONECT 40 39 CONECT 41 39 CONECT 42 39 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 61 CONECT 46 45 47 56 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 55 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 50 CONECT 56 46 6 57 CONECT 57 56 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 CONECT 61 45 23 62 63 CONECT 62 61 CONECT 63 61 MASTER 0 0 0 0 0 0 0 0 63 0 136 0 END SMILES for NP0288337 (hypoglaunine c)CC1C2=CC=NC=C2C(=O)OC[C@]2(C)O[C@]34[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)C2=CC=CC=C2)[C@H](OC(=O)C1(C)O)[C@]4(C)O INCHI for NP0288337 (hypoglaunine c)InChI=1S/C43H49NO19/c1-20-27-15-16-44-17-28(27)37(51)56-18-39(7)29-30(57-22(3)46)34(59-24(5)48)42(19-55-21(2)45)35(60-25(6)49)31(61-36(50)26-13-11-10-12-14-26)33(62-38(52)40(20,8)53)41(9,54)43(42,63-39)32(29)58-23(4)47/h10-17,20,29-35,53-54H,18-19H2,1-9H3/t20?,29-,30-,31+,32?,33+,34-,35+,39+,40?,41+,42-,43+/m1/s1 3D Structure for NP0288337 (hypoglaunine c) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C43H49NO19 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 883.8530 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 883.28988 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-18-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-18-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1C2=CC=NC=C2C(=O)OC[C@]2(C)O[C@]34[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)C2=CC=CC=C2)[C@H](OC(=O)C1(C)O)[C@]4(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C43H49NO19/c1-20-27-15-16-44-17-28(27)37(51)56-18-39(7)29-30(57-22(3)46)34(59-24(5)48)42(19-55-21(2)45)35(60-25(6)49)31(61-36(50)26-13-11-10-12-14-26)33(62-38(52)40(20,8)53)41(9,54)43(42,63-39)32(29)58-23(4)47/h10-17,20,29-35,53-54H,18-19H2,1-9H3/t20?,29-,30-,31+,32?,33+,34-,35+,39+,40?,41+,42-,43+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MOTYOVLJDKAHIA-ANYMNKGBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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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