Showing NP-Card for fistulosaponin D (NP0035325)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 18:48:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:06:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0035325 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | fistulosaponin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | fistulosaponin D is found in Allium fistulosum. fistulosaponin D was first documented in 2010 (Lai, W., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0035325 (fistulosaponin D)
Mrv1652306202120483D
158166 0 0 0 0 999 V2000
5.1767 -4.3500 7.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6721 -3.1284 8.2947 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4872 -2.4326 7.5876 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6881 -2.1030 6.1033 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8632 -0.9078 5.6045 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1664 0.2559 6.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2458 -0.6527 4.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1929 0.1199 3.6761 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0844 -0.0691 2.1585 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5863 -0.2792 1.9623 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0813 -0.7931 0.6104 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4747 0.1731 -0.5181 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2792 -0.0594 -1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3805 -0.8234 -1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0381 -1.0159 -3.2500 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5215 -0.6539 -3.2251 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0480 -0.8875 -4.5289 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3460 -0.3165 -4.7209 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1400 -1.2971 -5.3915 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4879 -0.8612 -5.5929 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2607 -2.0117 -6.2522 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6089 -1.6337 -6.5240 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5365 0.4108 -6.4579 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8602 0.9549 -6.5566 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6372 1.4978 -5.8601 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5708 2.6036 -6.7785 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2303 0.9646 -5.5810 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4793 1.9783 -4.8813 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1364 2.1075 -5.3651 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3066 2.4868 -4.2599 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5821 3.7768 -3.6822 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3315 3.6169 -2.3474 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6566 3.1078 -2.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2585 4.7609 -4.6477 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9856 6.1103 -4.2513 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6886 4.5154 -6.0411 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1809 5.5219 -6.9447 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0498 3.1106 -6.5474 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0027 2.7661 -7.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4311 1.9283 -8.5581 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7332 0.6268 -8.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1232 -0.2944 -9.1003 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5857 -1.6001 -8.4386 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8833 -1.4045 -7.8714 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9320 -0.5232 -10.0362 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2574 -1.4303 -11.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5140 0.8188 -10.6418 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3334 0.6416 -11.4480 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2631 1.8768 -9.5677 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0752 3.1502 -10.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1691 -1.4691 -2.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1719 -2.1649 -2.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5637 -1.2816 -0.7237 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0341 -1.5281 -0.7000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7654 -3.0463 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4663 -0.9543 0.6598 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9546 -1.7168 1.9226 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3303 -1.2104 3.2343 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2027 -1.1858 3.1531 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7410 -2.6336 3.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8873 -0.3975 4.3073 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3409 -1.1566 5.5591 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5659 -0.7014 6.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8040 -2.1351 8.6186 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4860 -1.7402 7.4323 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9605 -0.3929 7.4841 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8587 0.5164 7.3852 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2974 1.8851 7.4359 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0779 2.8183 7.4635 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4521 4.1614 7.7546 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2028 2.1962 6.2308 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6798 3.5457 6.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3920 1.2342 6.2247 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1688 1.4590 5.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9079 -0.2120 6.2831 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0476 -1.0803 6.3764 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3591 -5.0558 7.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6122 -4.0827 6.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9468 -4.8727 8.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2886 -3.4840 9.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6059 -3.0819 7.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 -1.5258 8.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7374 -1.8808 5.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4640 -2.9888 5.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1118 0.1916 6.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3565 1.1758 3.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4376 0.8206 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 -0.9210 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1136 0.7062 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 -1.7615 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5474 0.0691 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3083 1.2138 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1254 0.4391 -2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5393 -0.4183 -4.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9111 -2.0563 -3.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6364 0.4044 -2.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8109 -0.0821 -3.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9590 -0.6566 -4.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2630 -2.8868 -5.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7834 -2.3112 -7.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0592 -2.4378 -6.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2036 0.1927 -7.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4612 0.1878 -6.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0783 1.9031 -4.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5046 2.7942 -7.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7533 0.7481 -6.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7562 1.1279 -5.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5964 4.1819 -3.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7921 2.9112 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3980 4.5752 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6820 2.6119 -3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3486 4.6497 -4.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2238 6.6501 -5.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5999 4.6587 -6.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 5.3261 -7.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0014 3.1570 -7.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3155 2.3765 -9.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9744 0.1318 -9.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8994 -1.8928 -7.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6709 -2.4181 -9.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8963 -1.8611 -7.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0867 -0.9540 -9.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6039 -1.2825 -11.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2838 1.1694 -11.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3951 0.3545 -10.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3265 1.6572 -9.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4637 2.9986 -10.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8049 -0.2562 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0793 -1.9577 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6983 -3.2785 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2922 -3.6220 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1107 -3.4437 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8687 0.0667 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0434 -1.6269 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7428 -2.7860 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7165 -0.2035 3.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6598 -1.8422 4.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3261 -3.2818 3.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4709 -3.0978 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8314 -2.6849 3.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2628 0.4686 4.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1562 -2.2277 5.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5026 -0.9071 6.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6756 0.3733 6.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8986 -1.2308 7.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5380 -2.6100 9.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3899 -1.2713 9.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5021 -0.2471 8.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8578 2.0508 8.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3675 2.4902 8.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5449 2.8001 6.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2248 4.3698 7.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6408 2.0824 5.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3830 3.5846 5.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0648 1.4517 7.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7931 0.7060 4.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3959 -0.4711 5.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6761 -1.9779 6.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
23 20 1 0 0 0 0
20 19 1 0 0 0 0
19 18 1 0 0 0 0
23 24 1 0 0 0 0
8 7 1 0 0 0 0
7 5 1 0 0 0 0
5 62 1 0 0 0 0
62 61 1 0 0 0 0
25 26 1 0 0 0 0
5 4 1 0 0 0 0
27 28 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
43 44 1 0 0 0 0
2 64 1 0 0 0 0
21 22 1 0 0 0 0
64 65 1 0 0 0 0
51 16 1 0 0 0 0
62 63 1 0 0 0 0
40 49 1 0 0 0 0
51 52 2 0 0 0 0
16 17 1 0 0 0 0
49 47 1 0 0 0 0
54 55 1 6 0 0 0
47 45 1 0 0 0 0
11 90 1 6 0 0 0
45 42 1 0 0 0 0
59 60 1 6 0 0 0
51 53 1 0 0 0 0
2 1 1 0 0 0 0
16 15 1 0 0 0 0
10 89 1 1 0 0 0
15 14 1 0 0 0 0
8 86 1 6 0 0 0
54 53 1 0 0 0 0
56133 1 1 0 0 0
54 14 1 0 0 0 0
61141 1 1 0 0 0
42 41 1 0 0 0 0
41 40 1 0 0 0 0
45 46 1 0 0 0 0
54 56 1 0 0 0 0
14 13 2 0 0 0 0
13 12 1 0 0 0 0
12 11 1 0 0 0 0
56 11 1 0 0 0 0
47 48 1 0 0 0 0
49 50 1 0 0 0 0
29 38 1 0 0 0 0
38 36 1 0 0 0 0
36 34 1 0 0 0 0
34 31 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
38 39 1 0 0 0 0
56 57 1 0 0 0 0
11 10 1 0 0 0 0
59 58 1 0 0 0 0
58 57 1 0 0 0 0
59 10 1 0 0 0 0
18 27 1 0 0 0 0
27 25 1 0 0 0 0
25 23 1 0 0 0 0
10 9 1 0 0 0 0
66 75 1 0 0 0 0
75 73 1 0 0 0 0
73 71 1 0 0 0 0
71 68 1 0 0 0 0
68 67 1 0 0 0 0
67 66 1 0 0 0 0
71 72 1 0 0 0 0
73 74 1 0 0 0 0
75 76 1 0 0 0 0
9 8 1 0 0 0 0
69 70 1 0 0 0 0
61 59 1 0 0 0 0
5 6 1 1 0 0 0
61 8 1 0 0 0 0
32 33 1 0 0 0 0
40 39 1 0 0 0 0
42 43 1 0 0 0 0
18 17 1 0 0 0 0
20 21 1 0 0 0 0
31 32 1 0 0 0 0
29 28 1 0 0 0 0
68 69 1 0 0 0 0
66 65 1 0 0 0 0
40117 1 6 0 0 0
45122 1 1 0 0 0
46123 1 0 0 0 0
47124 1 6 0 0 0
48125 1 0 0 0 0
49126 1 1 0 0 0
50127 1 0 0 0 0
43119 1 0 0 0 0
43120 1 0 0 0 0
42118 1 6 0 0 0
44121 1 0 0 0 0
24103 1 0 0 0 0
18 97 1 1 0 0 0
23102 1 6 0 0 0
25104 1 1 0 0 0
26105 1 0 0 0 0
27106 1 6 0 0 0
21 99 1 0 0 0 0
21100 1 0 0 0 0
20 98 1 1 0 0 0
22101 1 0 0 0 0
16 96 1 1 0 0 0
15 94 1 0 0 0 0
15 95 1 0 0 0 0
53128 1 0 0 0 0
53129 1 0 0 0 0
13 93 1 0 0 0 0
58136 1 0 0 0 0
58137 1 0 0 0 0
57134 1 0 0 0 0
57135 1 0 0 0 0
9 87 1 0 0 0 0
9 88 1 0 0 0 0
62142 1 6 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
3 81 1 0 0 0 0
3 82 1 0 0 0 0
2 80 1 1 0 0 0
64146 1 0 0 0 0
64147 1 0 0 0 0
63143 1 0 0 0 0
63144 1 0 0 0 0
63145 1 0 0 0 0
55130 1 0 0 0 0
55131 1 0 0 0 0
55132 1 0 0 0 0
60138 1 0 0 0 0
60139 1 0 0 0 0
60140 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
12 91 1 0 0 0 0
12 92 1 0 0 0 0
29107 1 6 0 0 0
34112 1 6 0 0 0
35113 1 0 0 0 0
36114 1 1 0 0 0
37115 1 0 0 0 0
38116 1 6 0 0 0
32109 1 0 0 0 0
32110 1 0 0 0 0
31108 1 1 0 0 0
66148 1 1 0 0 0
71153 1 6 0 0 0
72154 1 0 0 0 0
73155 1 1 0 0 0
74156 1 0 0 0 0
75157 1 6 0 0 0
76158 1 0 0 0 0
69150 1 0 0 0 0
69151 1 0 0 0 0
68149 1 1 0 0 0
70152 1 0 0 0 0
6 85 1 0 0 0 0
33111 1 0 0 0 0
M END
3D MOL for NP0035325 (fistulosaponin D)
RDKit 3D
158166 0 0 0 0 0 0 0 0999 V2000
5.1767 -4.3500 7.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6721 -3.1284 8.2947 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4872 -2.4326 7.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6881 -2.1030 6.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8632 -0.9078 5.6045 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1664 0.2559 6.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2458 -0.6527 4.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1929 0.1199 3.6761 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0844 -0.0691 2.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 -0.2792 1.9623 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0813 -0.7931 0.6104 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4747 0.1731 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2792 -0.0594 -1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3805 -0.8234 -1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0381 -1.0159 -3.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5215 -0.6539 -3.2251 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0480 -0.8875 -4.5289 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3460 -0.3165 -4.7209 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1400 -1.2971 -5.3915 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4879 -0.8612 -5.5929 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2607 -2.0117 -6.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6089 -1.6337 -6.5240 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5365 0.4108 -6.4579 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8602 0.9549 -6.5566 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6372 1.4978 -5.8601 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5708 2.6036 -6.7785 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2303 0.9646 -5.5810 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4793 1.9783 -4.8813 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1364 2.1075 -5.3651 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3066 2.4868 -4.2599 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5821 3.7768 -3.6822 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3315 3.6169 -2.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6566 3.1078 -2.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2585 4.7609 -4.6477 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9856 6.1103 -4.2513 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6886 4.5154 -6.0411 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1809 5.5219 -6.9447 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0498 3.1106 -6.5474 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0027 2.7661 -7.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4311 1.9283 -8.5581 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7332 0.6268 -8.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1232 -0.2944 -9.1003 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5857 -1.6001 -8.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8833 -1.4045 -7.8714 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9320 -0.5232 -10.0362 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2574 -1.4303 -11.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5140 0.8188 -10.6418 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3334 0.6416 -11.4480 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2631 1.8768 -9.5677 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0752 3.1502 -10.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1691 -1.4691 -2.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1719 -2.1649 -2.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5637 -1.2816 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0341 -1.5281 -0.7000 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.3409 -1.1566 5.5591 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.8040 -2.1351 8.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4860 -1.7402 7.4323 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.8587 0.5164 7.3852 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2974 1.8851 7.4359 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0779 2.8183 7.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7374 -1.8808 5.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1118 0.1916 6.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3565 1.1758 3.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6759 -0.9210 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1136 0.7062 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5474 0.0691 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5380 -2.6100 9.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3899 -1.2713 9.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5021 -0.2471 8.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3675 2.4902 8.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5449 2.8001 6.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2248 4.3698 7.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6408 2.0824 5.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3830 3.5846 5.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.3959 -0.4711 5.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6761 -1.9779 6.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
23 20 1 0
20 19 1 0
19 18 1 0
23 24 1 0
8 7 1 0
7 5 1 0
5 62 1 0
62 61 1 0
25 26 1 0
5 4 1 0
27 28 1 0
4 3 1 0
3 2 1 0
43 44 1 0
2 64 1 0
21 22 1 0
64 65 1 0
51 16 1 0
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40 49 1 0
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16 17 1 0
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47 45 1 0
11 90 1 6
45 42 1 0
59 60 1 6
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2 1 1 0
16 15 1 0
10 89 1 1
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54 53 1 0
56133 1 1
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14 13 2 0
13 12 1 0
12 11 1 0
56 11 1 0
47 48 1 0
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29 38 1 0
38 36 1 0
36 34 1 0
34 31 1 0
31 30 1 0
30 29 1 0
34 35 1 0
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18 27 1 0
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10 9 1 0
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76158 1 0
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69151 1 0
68149 1 1
70152 1 0
6 85 1 0
33111 1 0
M END
3D SDF for NP0035325 (fistulosaponin D)
Mrv1652306202120483D
158166 0 0 0 0 999 V2000
5.1767 -4.3500 7.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6721 -3.1284 8.2947 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4872 -2.4326 7.5876 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6881 -2.1030 6.1033 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8632 -0.9078 5.6045 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1664 0.2559 6.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2458 -0.6527 4.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1929 0.1199 3.6761 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0844 -0.0691 2.1585 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5863 -0.2792 1.9623 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0813 -0.7931 0.6104 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4747 0.1731 -0.5181 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2792 -0.0594 -1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3805 -0.8234 -1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0381 -1.0159 -3.2500 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5215 -0.6539 -3.2251 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0480 -0.8875 -4.5289 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3460 -0.3165 -4.7209 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1400 -1.2971 -5.3915 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4879 -0.8612 -5.5929 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2607 -2.0117 -6.2522 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6089 -1.6337 -6.5240 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5365 0.4108 -6.4579 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8602 0.9549 -6.5566 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6372 1.4978 -5.8601 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.2303 0.9646 -5.5810 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.1364 2.1075 -5.3651 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.6566 3.1078 -2.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7332 0.6268 -8.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1232 -0.2944 -9.1003 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5857 -1.6001 -8.4386 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8833 -1.4045 -7.8714 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9320 -0.5232 -10.0362 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2574 -1.4303 -11.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5140 0.8188 -10.6418 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3334 0.6416 -11.4480 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2631 1.8768 -9.5677 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0752 3.1502 -10.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1691 -1.4691 -2.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1719 -2.1649 -2.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5637 -1.2816 -0.7237 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.2027 -1.1858 3.1531 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7410 -2.6336 3.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8873 -0.3975 4.3073 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3409 -1.1566 5.5591 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5659 -0.7014 6.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8040 -2.1351 8.6186 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4860 -1.7402 7.4323 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9605 -0.3929 7.4841 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8587 0.5164 7.3852 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2974 1.8851 7.4359 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0779 2.8183 7.4635 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4521 4.1614 7.7546 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2028 2.1962 6.2308 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6798 3.5457 6.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3920 1.2342 6.2247 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1688 1.4590 5.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9079 -0.2120 6.2831 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0476 -1.0803 6.3764 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3591 -5.0558 7.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6122 -4.0827 6.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9468 -4.8727 8.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2886 -3.4840 9.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6059 -3.0819 7.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 -1.5258 8.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7374 -1.8808 5.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4640 -2.9888 5.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1118 0.1916 6.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3565 1.1758 3.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4376 0.8206 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 -0.9210 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1136 0.7062 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 -1.7615 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5474 0.0691 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3083 1.2138 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1254 0.4391 -2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.9590 -0.6566 -4.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2630 -2.8868 -5.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7834 -2.3112 -7.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0592 -2.4378 -6.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2036 0.1927 -7.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4612 0.1878 -6.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0783 1.9031 -4.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5046 2.7942 -7.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3951 0.3545 -10.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3261 -3.2818 3.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4709 -3.0978 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8314 -2.6849 3.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2628 0.4686 4.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1562 -2.2277 5.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5026 -0.9071 6.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6756 0.3733 6.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8986 -1.2308 7.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5380 -2.6100 9.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3899 -1.2713 9.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5021 -0.2471 8.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8578 2.0508 8.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3675 2.4902 8.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5449 2.8001 6.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2248 4.3698 7.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6408 2.0824 5.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3830 3.5846 5.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0648 1.4517 7.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7931 0.7060 4.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3959 -0.4711 5.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6761 -1.9779 6.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 1 0 0 0 0
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61141 1 1 0 0 0
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31 30 1 0 0 0 0
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38 39 1 0 0 0 0
56 57 1 0 0 0 0
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58 57 1 0 0 0 0
59 10 1 0 0 0 0
18 27 1 0 0 0 0
27 25 1 0 0 0 0
25 23 1 0 0 0 0
10 9 1 0 0 0 0
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73 71 1 0 0 0 0
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67 66 1 0 0 0 0
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61 59 1 0 0 0 0
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40 39 1 0 0 0 0
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18 17 1 0 0 0 0
20 21 1 0 0 0 0
31 32 1 0 0 0 0
29 28 1 0 0 0 0
68 69 1 0 0 0 0
66 65 1 0 0 0 0
40117 1 6 0 0 0
45122 1 1 0 0 0
46123 1 0 0 0 0
47124 1 6 0 0 0
48125 1 0 0 0 0
49126 1 1 0 0 0
50127 1 0 0 0 0
43119 1 0 0 0 0
43120 1 0 0 0 0
42118 1 6 0 0 0
44121 1 0 0 0 0
24103 1 0 0 0 0
18 97 1 1 0 0 0
23102 1 6 0 0 0
25104 1 1 0 0 0
26105 1 0 0 0 0
27106 1 6 0 0 0
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21100 1 0 0 0 0
20 98 1 1 0 0 0
22101 1 0 0 0 0
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53128 1 0 0 0 0
53129 1 0 0 0 0
13 93 1 0 0 0 0
58136 1 0 0 0 0
58137 1 0 0 0 0
57134 1 0 0 0 0
57135 1 0 0 0 0
9 87 1 0 0 0 0
9 88 1 0 0 0 0
62142 1 6 0 0 0
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55130 1 0 0 0 0
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55132 1 0 0 0 0
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60139 1 0 0 0 0
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31108 1 1 0 0 0
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69151 1 0 0 0 0
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70152 1 0 0 0 0
6 85 1 0 0 0 0
33111 1 0 0 0 0
M END
> <DATABASE_ID>
NP0035325
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])O[C@@]3([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])C([H])=C6C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C(=O)C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H82O25/c1-19(18-68-45-41(65)37(61)33(57)28(14-52)70-45)7-10-51(67)20(2)32-27(76-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)69-47-43(39(63)35(59)30(16-54)72-47)75-48-44(40(64)36(60)31(17-55)73-48)74-46-42(66)38(62)34(58)29(15-53)71-46/h5,19-20,22-24,26-48,52-55,57-67H,6-18H2,1-4H3/t19-,20+,22-,23+,24+,26-,27+,28-,29-,30-,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-/m1/s1
> <INCHI_KEY>
ACXKGAHADZRUQY-BUHNCUIHSA-N
> <FORMULA>
C51H82O25
> <MOLECULAR_WEIGHT>
1095.192
> <EXACT_MASS>
1094.51451814
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
158
> <JCHEM_AVERAGE_POLARIZABILITY>
114.14497440479695
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2S,4S,6R,7S,8R,9S,12S,13R,16R)-16-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-15-one
> <ALOGPS_LOGP>
-1.00
> <JCHEM_LOGP>
-3.9813058199999984
> <ALOGPS_LOGS>
-2.59
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.035462702831751
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.55450508868055
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486746532022707
> <JCHEM_POLAR_SURFACE_AREA>
403.5900000000001
> <JCHEM_REFRACTIVITY>
253.89330000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.85e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,6R,7S,8R,9S,12S,13R,16R)-16-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-15-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0035325 (fistulosaponin D)
RDKit 3D
158166 0 0 0 0 0 0 0 0999 V2000
5.1767 -4.3500 7.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6721 -3.1284 8.2947 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4872 -2.4326 7.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6881 -2.1030 6.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8632 -0.9078 5.6045 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1664 0.2559 6.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2458 -0.6527 4.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1929 0.1199 3.6761 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0844 -0.0691 2.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 -0.2792 1.9623 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0813 -0.7931 0.6104 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4747 0.1731 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2792 -0.0594 -1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3805 -0.8234 -1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0381 -1.0159 -3.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5215 -0.6539 -3.2251 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0480 -0.8875 -4.5289 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3460 -0.3165 -4.7209 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1400 -1.2971 -5.3915 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4879 -0.8612 -5.5929 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2607 -2.0117 -6.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6089 -1.6337 -6.5240 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5365 0.4108 -6.4579 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8602 0.9549 -6.5566 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6372 1.4978 -5.8601 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5708 2.6036 -6.7785 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2303 0.9646 -5.5810 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4793 1.9783 -4.8813 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1364 2.1075 -5.3651 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3066 2.4868 -4.2599 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5821 3.7768 -3.6822 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3315 3.6169 -2.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6566 3.1078 -2.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2585 4.7609 -4.6477 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9856 6.1103 -4.2513 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6886 4.5154 -6.0411 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1809 5.5219 -6.9447 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0498 3.1106 -6.5474 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0027 2.7661 -7.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4311 1.9283 -8.5581 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7332 0.6268 -8.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1232 -0.2944 -9.1003 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5857 -1.6001 -8.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8833 -1.4045 -7.8714 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9320 -0.5232 -10.0362 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.5140 0.8188 -10.6418 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3334 0.6416 -11.4480 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2631 1.8768 -9.5677 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0752 3.1502 -10.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1691 -1.4691 -2.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1719 -2.1649 -2.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5637 -1.2816 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0341 -1.5281 -0.7000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7654 -3.0463 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4663 -0.9543 0.6598 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9546 -1.7168 1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3303 -1.2104 3.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2027 -1.1858 3.1531 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7410 -2.6336 3.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8873 -0.3975 4.3073 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3409 -1.1566 5.5591 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5659 -0.7014 6.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8040 -2.1351 8.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4860 -1.7402 7.4323 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9605 -0.3929 7.4841 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8587 0.5164 7.3852 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2974 1.8851 7.4359 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0779 2.8183 7.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4521 4.1614 7.7546 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2028 2.1962 6.2308 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6798 3.5457 6.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3920 1.2342 6.2247 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1688 1.4590 5.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9079 -0.2120 6.2831 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0476 -1.0803 6.3764 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3591 -5.0558 7.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6122 -4.0827 6.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9468 -4.8727 8.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2886 -3.4840 9.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6059 -3.0819 7.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 -1.5258 8.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7374 -1.8808 5.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4640 -2.9888 5.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1118 0.1916 6.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3565 1.1758 3.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4376 0.8206 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 -0.9210 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1136 0.7062 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 -1.7615 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5474 0.0691 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3083 1.2138 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1254 0.4391 -2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5393 -0.4183 -4.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9111 -2.0563 -3.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6364 0.4044 -2.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8109 -0.0821 -3.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9590 -0.6566 -4.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2630 -2.8868 -5.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7834 -2.3112 -7.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0592 -2.4378 -6.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2036 0.1927 -7.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4612 0.1878 -6.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0783 1.9031 -4.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5046 2.7942 -7.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7533 0.7481 -6.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7562 1.1279 -5.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5964 4.1819 -3.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7921 2.9112 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3980 4.5752 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6820 2.6119 -3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3486 4.6497 -4.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2238 6.6501 -5.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7696 5.3261 -7.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0014 3.1570 -7.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3155 2.3765 -9.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9744 0.1318 -9.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8994 -1.8928 -7.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6709 -2.4181 -9.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2838 1.1694 -11.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3951 0.3545 -10.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3265 1.6572 -9.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3261 -3.2818 3.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4709 -3.0978 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8314 -2.6849 3.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2628 0.4686 4.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1562 -2.2277 5.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6756 0.3733 6.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8986 -1.2308 7.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5380 -2.6100 9.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3899 -1.2713 9.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5021 -0.2471 8.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8578 2.0508 8.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3675 2.4902 8.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5449 2.8001 6.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2248 4.3698 7.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6408 2.0824 5.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3830 3.5846 5.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0648 1.4517 7.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7931 0.7060 4.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3959 -0.4711 5.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6761 -1.9779 6.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
23 20 1 0
20 19 1 0
19 18 1 0
23 24 1 0
8 7 1 0
7 5 1 0
5 62 1 0
62 61 1 0
25 26 1 0
5 4 1 0
27 28 1 0
4 3 1 0
3 2 1 0
43 44 1 0
2 64 1 0
21 22 1 0
64 65 1 0
51 16 1 0
62 63 1 0
40 49 1 0
51 52 2 0
16 17 1 0
49 47 1 0
54 55 1 6
47 45 1 0
11 90 1 6
45 42 1 0
59 60 1 6
51 53 1 0
2 1 1 0
16 15 1 0
10 89 1 1
15 14 1 0
8 86 1 6
54 53 1 0
56133 1 1
54 14 1 0
61141 1 1
42 41 1 0
41 40 1 0
45 46 1 0
54 56 1 0
14 13 2 0
13 12 1 0
12 11 1 0
56 11 1 0
47 48 1 0
49 50 1 0
29 38 1 0
38 36 1 0
36 34 1 0
34 31 1 0
31 30 1 0
30 29 1 0
34 35 1 0
36 37 1 0
38 39 1 0
56 57 1 0
11 10 1 0
59 58 1 0
58 57 1 0
59 10 1 0
18 27 1 0
27 25 1 0
25 23 1 0
10 9 1 0
66 75 1 0
75 73 1 0
73 71 1 0
71 68 1 0
68 67 1 0
67 66 1 0
71 72 1 0
73 74 1 0
75 76 1 0
9 8 1 0
69 70 1 0
61 59 1 0
5 6 1 1
61 8 1 0
32 33 1 0
40 39 1 0
42 43 1 0
18 17 1 0
20 21 1 0
31 32 1 0
29 28 1 0
68 69 1 0
66 65 1 0
40117 1 6
45122 1 1
46123 1 0
47124 1 6
48125 1 0
49126 1 1
50127 1 0
43119 1 0
43120 1 0
42118 1 6
44121 1 0
24103 1 0
18 97 1 1
23102 1 6
25104 1 1
26105 1 0
27106 1 6
21 99 1 0
21100 1 0
20 98 1 1
22101 1 0
16 96 1 1
15 94 1 0
15 95 1 0
53128 1 0
53129 1 0
13 93 1 0
58136 1 0
58137 1 0
57134 1 0
57135 1 0
9 87 1 0
9 88 1 0
62142 1 6
4 83 1 0
4 84 1 0
3 81 1 0
3 82 1 0
2 80 1 1
64146 1 0
64147 1 0
63143 1 0
63144 1 0
63145 1 0
55130 1 0
55131 1 0
55132 1 0
60138 1 0
60139 1 0
60140 1 0
1 77 1 0
1 78 1 0
1 79 1 0
12 91 1 0
12 92 1 0
29107 1 6
34112 1 6
35113 1 0
36114 1 1
37115 1 0
38116 1 6
32109 1 0
32110 1 0
31108 1 1
66148 1 1
71153 1 6
72154 1 0
73155 1 1
74156 1 0
75157 1 6
76158 1 0
69150 1 0
69151 1 0
68149 1 1
70152 1 0
6 85 1 0
33111 1 0
M END
PDB for NP0035325 (fistulosaponin D)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 5.177 -4.350 7.527 0.00 0.00 C+0 HETATM 2 C UNK 0 4.672 -3.128 8.295 0.00 0.00 C+0 HETATM 3 C UNK 0 3.487 -2.433 7.588 0.00 0.00 C+0 HETATM 4 C UNK 0 3.688 -2.103 6.103 0.00 0.00 C+0 HETATM 5 C UNK 0 2.863 -0.908 5.604 0.00 0.00 C+0 HETATM 6 O UNK 0 3.166 0.256 6.361 0.00 0.00 O+0 HETATM 7 O UNK 0 3.246 -0.653 4.244 0.00 0.00 O+0 HETATM 8 C UNK 0 2.193 0.120 3.676 0.00 0.00 C+0 HETATM 9 C UNK 0 2.084 -0.069 2.159 0.00 0.00 C+0 HETATM 10 C UNK 0 0.586 -0.279 1.962 0.00 0.00 C+0 HETATM 11 C UNK 0 0.081 -0.793 0.610 0.00 0.00 C+0 HETATM 12 C UNK 0 0.475 0.173 -0.518 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.279 -0.059 -1.790 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.381 -0.823 -1.899 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.038 -1.016 -3.250 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.522 -0.654 -3.225 0.00 0.00 C+0 HETATM 17 O UNK 0 -4.048 -0.888 -4.529 0.00 0.00 O+0 HETATM 18 C UNK 0 -5.346 -0.317 -4.721 0.00 0.00 C+0 HETATM 19 O UNK 0 -6.140 -1.297 -5.391 0.00 0.00 O+0 HETATM 20 C UNK 0 -7.488 -0.861 -5.593 0.00 0.00 C+0 HETATM 21 C UNK 0 -8.261 -2.012 -6.252 0.00 0.00 C+0 HETATM 22 O UNK 0 -9.609 -1.634 -6.524 0.00 0.00 O+0 HETATM 23 C UNK 0 -7.537 0.411 -6.458 0.00 0.00 C+0 HETATM 24 O UNK 0 -8.860 0.955 -6.557 0.00 0.00 O+0 HETATM 25 C UNK 0 -6.637 1.498 -5.860 0.00 0.00 C+0 HETATM 26 O UNK 0 -6.571 2.604 -6.779 0.00 0.00 O+0 HETATM 27 C UNK 0 -5.230 0.965 -5.581 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.479 1.978 -4.881 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.136 2.107 -5.365 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.307 2.487 -4.260 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.582 3.777 -3.682 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.332 3.617 -2.347 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.657 3.108 -2.489 0.00 0.00 O+0 HETATM 34 C UNK 0 -3.259 4.761 -4.648 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.986 6.110 -4.251 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.689 4.515 -6.041 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.181 5.522 -6.945 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.050 3.111 -6.547 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.003 2.766 -7.477 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.431 1.928 -8.558 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.733 0.627 -8.063 0.00 0.00 O+0 HETATM 42 C UNK 0 -3.123 -0.294 -9.100 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.586 -1.600 -8.439 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.883 -1.405 -7.871 0.00 0.00 O+0 HETATM 45 C UNK 0 -1.932 -0.523 -10.036 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.257 -1.430 -11.089 0.00 0.00 O+0 HETATM 47 C UNK 0 -1.514 0.819 -10.642 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.333 0.642 -11.448 0.00 0.00 O+0 HETATM 49 C UNK 0 -1.263 1.877 -9.568 0.00 0.00 C+0 HETATM 50 O UNK 0 -1.075 3.150 -10.208 0.00 0.00 O+0 HETATM 51 C UNK 0 -4.169 -1.469 -2.099 0.00 0.00 C+0 HETATM 52 O UNK 0 -5.172 -2.165 -2.263 0.00 0.00 O+0 HETATM 53 C UNK 0 -3.564 -1.282 -0.724 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.034 -1.528 -0.700 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.765 -3.046 -0.833 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.466 -0.954 0.660 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.955 -1.717 1.923 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.330 -1.210 3.234 0.00 0.00 C+0 HETATM 59 C UNK 0 0.203 -1.186 3.153 0.00 0.00 C+0 HETATM 60 C UNK 0 0.741 -2.634 3.013 0.00 0.00 C+0 HETATM 61 C UNK 0 0.887 -0.398 4.307 0.00 0.00 C+0 HETATM 62 C UNK 0 1.341 -1.157 5.559 0.00 0.00 C+0 HETATM 63 C UNK 0 0.566 -0.701 6.794 0.00 0.00 C+0 HETATM 64 C UNK 0 5.804 -2.135 8.619 0.00 0.00 C+0 HETATM 65 O UNK 0 6.486 -1.740 7.432 0.00 0.00 O+0 HETATM 66 C UNK 0 6.960 -0.393 7.484 0.00 0.00 C+0 HETATM 67 O UNK 0 5.859 0.516 7.385 0.00 0.00 O+0 HETATM 68 C UNK 0 6.297 1.885 7.436 0.00 0.00 C+0 HETATM 69 C UNK 0 5.078 2.818 7.463 0.00 0.00 C+0 HETATM 70 O UNK 0 5.452 4.161 7.755 0.00 0.00 O+0 HETATM 71 C UNK 0 7.203 2.196 6.231 0.00 0.00 C+0 HETATM 72 O UNK 0 7.680 3.546 6.272 0.00 0.00 O+0 HETATM 73 C UNK 0 8.392 1.234 6.225 0.00 0.00 C+0 HETATM 74 O UNK 0 9.169 1.459 5.038 0.00 0.00 O+0 HETATM 75 C UNK 0 7.908 -0.212 6.283 0.00 0.00 C+0 HETATM 76 O UNK 0 9.048 -1.080 6.376 0.00 0.00 O+0 HETATM 77 H UNK 0 4.359 -5.056 7.346 0.00 0.00 H+0 HETATM 78 H UNK 0 5.612 -4.083 6.559 0.00 0.00 H+0 HETATM 79 H UNK 0 5.947 -4.873 8.104 0.00 0.00 H+0 HETATM 80 H UNK 0 4.289 -3.484 9.261 0.00 0.00 H+0 HETATM 81 H UNK 0 2.606 -3.082 7.672 0.00 0.00 H+0 HETATM 82 H UNK 0 3.246 -1.526 8.155 0.00 0.00 H+0 HETATM 83 H UNK 0 4.737 -1.881 5.893 0.00 0.00 H+0 HETATM 84 H UNK 0 3.464 -2.989 5.495 0.00 0.00 H+0 HETATM 85 H UNK 0 4.112 0.192 6.597 0.00 0.00 H+0 HETATM 86 H UNK 0 2.357 1.176 3.925 0.00 0.00 H+0 HETATM 87 H UNK 0 2.438 0.821 1.627 0.00 0.00 H+0 HETATM 88 H UNK 0 2.676 -0.921 1.806 0.00 0.00 H+0 HETATM 89 H UNK 0 0.114 0.706 2.116 0.00 0.00 H+0 HETATM 90 H UNK 0 0.544 -1.762 0.391 0.00 0.00 H+0 HETATM 91 H UNK 0 1.547 0.069 -0.721 0.00 0.00 H+0 HETATM 92 H UNK 0 0.308 1.214 -0.214 0.00 0.00 H+0 HETATM 93 H UNK 0 0.125 0.439 -2.670 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.539 -0.418 -4.024 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.911 -2.056 -3.575 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.636 0.404 -2.965 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.811 -0.082 -3.754 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.959 -0.657 -4.622 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.263 -2.887 -5.593 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.783 -2.311 -7.192 0.00 0.00 H+0 HETATM 101 H UNK 0 -10.059 -2.438 -6.844 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.204 0.193 -7.480 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.461 0.188 -6.692 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.078 1.903 -4.941 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.505 2.794 -7.004 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.753 0.748 -6.540 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.756 1.128 -5.666 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.596 4.182 -3.418 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.792 2.911 -1.707 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.398 4.575 -1.823 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.682 2.612 -3.332 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.349 4.650 -4.662 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.224 6.650 -5.033 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.600 4.659 -6.019 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.770 5.326 -7.809 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.001 3.157 -7.088 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.316 2.377 -9.030 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.974 0.132 -9.648 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.899 -1.893 -7.636 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.671 -2.418 -9.159 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.896 -1.861 -7.005 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.087 -0.954 -9.485 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.604 -1.283 -11.802 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.284 1.169 -11.341 0.00 0.00 H+0 HETATM 125 H UNK 0 0.395 0.355 -10.867 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.327 1.657 -9.040 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.464 2.999 -10.954 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.805 -0.256 -0.416 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.079 -1.958 -0.032 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.698 -3.279 -0.755 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.292 -3.622 -0.065 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.111 -3.444 -1.794 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.869 0.067 0.767 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.043 -1.627 2.009 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.743 -2.786 1.833 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.716 -0.204 3.439 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.660 -1.842 4.068 0.00 0.00 H+0 HETATM 138 H UNK 0 0.326 -3.282 3.793 0.00 0.00 H+0 HETATM 139 H UNK 0 0.471 -3.098 2.061 0.00 0.00 H+0 HETATM 140 H UNK 0 1.831 -2.685 3.088 0.00 0.00 H+0 HETATM 141 H UNK 0 0.263 0.469 4.566 0.00 0.00 H+0 HETATM 142 H UNK 0 1.156 -2.228 5.448 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.503 -0.907 6.667 0.00 0.00 H+0 HETATM 144 H UNK 0 0.676 0.373 6.973 0.00 0.00 H+0 HETATM 145 H UNK 0 0.899 -1.231 7.691 0.00 0.00 H+0 HETATM 146 H UNK 0 6.538 -2.610 9.280 0.00 0.00 H+0 HETATM 147 H UNK 0 5.390 -1.271 9.153 0.00 0.00 H+0 HETATM 148 H UNK 0 7.502 -0.247 8.428 0.00 0.00 H+0 HETATM 149 H UNK 0 6.858 2.051 8.367 0.00 0.00 H+0 HETATM 150 H UNK 0 4.367 2.490 8.230 0.00 0.00 H+0 HETATM 151 H UNK 0 4.545 2.800 6.507 0.00 0.00 H+0 HETATM 152 H UNK 0 6.225 4.370 7.186 0.00 0.00 H+0 HETATM 153 H UNK 0 6.641 2.082 5.295 0.00 0.00 H+0 HETATM 154 H UNK 0 8.383 3.585 5.589 0.00 0.00 H+0 HETATM 155 H UNK 0 9.065 1.452 7.064 0.00 0.00 H+0 HETATM 156 H UNK 0 9.793 0.706 4.994 0.00 0.00 H+0 HETATM 157 H UNK 0 7.396 -0.471 5.348 0.00 0.00 H+0 HETATM 158 H UNK 0 8.676 -1.978 6.495 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 3 64 1 80 CONECT 3 4 2 81 82 CONECT 4 5 3 83 84 CONECT 5 7 62 4 6 CONECT 6 5 85 CONECT 7 8 5 CONECT 8 7 86 9 61 CONECT 9 10 8 87 88 CONECT 10 89 11 59 9 CONECT 11 90 12 56 10 CONECT 12 13 11 91 92 CONECT 13 14 12 93 CONECT 14 15 54 13 CONECT 15 16 14 94 95 CONECT 16 51 17 15 96 CONECT 17 16 18 CONECT 18 19 27 17 97 CONECT 19 20 18 CONECT 20 23 19 21 98 CONECT 21 22 20 99 100 CONECT 22 21 101 CONECT 23 20 24 25 102 CONECT 24 23 103 CONECT 25 26 27 23 104 CONECT 26 25 105 CONECT 27 28 18 25 106 CONECT 28 27 29 CONECT 29 38 30 28 107 CONECT 30 31 29 CONECT 31 34 30 32 108 CONECT 32 33 31 109 110 CONECT 33 32 111 CONECT 34 36 31 35 112 CONECT 35 34 113 CONECT 36 38 34 37 114 CONECT 37 36 115 CONECT 38 29 36 39 116 CONECT 39 38 40 CONECT 40 49 41 39 117 CONECT 41 42 40 CONECT 42 45 41 43 118 CONECT 43 44 42 119 120 CONECT 44 43 121 CONECT 45 47 42 46 122 CONECT 46 45 123 CONECT 47 49 45 48 124 CONECT 48 47 125 CONECT 49 40 47 50 126 CONECT 50 49 127 CONECT 51 16 52 53 CONECT 52 51 CONECT 53 51 54 128 129 CONECT 54 55 53 14 56 CONECT 55 54 130 131 132 CONECT 56 133 54 11 57 CONECT 57 56 58 134 135 CONECT 58 59 57 136 137 CONECT 59 60 58 10 61 CONECT 60 59 138 139 140 CONECT 61 62 141 59 8 CONECT 62 5 61 63 142 CONECT 63 62 143 144 145 CONECT 64 2 65 146 147 CONECT 65 64 66 CONECT 66 75 67 65 148 CONECT 67 68 66 CONECT 68 71 67 69 149 CONECT 69 70 68 150 151 CONECT 70 69 152 CONECT 71 73 68 72 153 CONECT 72 71 154 CONECT 73 75 71 74 155 CONECT 74 73 156 CONECT 75 66 73 76 157 CONECT 76 75 158 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 3 CONECT 82 3 CONECT 83 4 CONECT 84 4 CONECT 85 6 CONECT 86 8 CONECT 87 9 CONECT 88 9 CONECT 89 10 CONECT 90 11 CONECT 91 12 CONECT 92 12 CONECT 93 13 CONECT 94 15 CONECT 95 15 CONECT 96 16 CONECT 97 18 CONECT 98 20 CONECT 99 21 CONECT 100 21 CONECT 101 22 CONECT 102 23 CONECT 103 24 CONECT 104 25 CONECT 105 26 CONECT 106 27 CONECT 107 29 CONECT 108 31 CONECT 109 32 CONECT 110 32 CONECT 111 33 CONECT 112 34 CONECT 113 35 CONECT 114 36 CONECT 115 37 CONECT 116 38 CONECT 117 40 CONECT 118 42 CONECT 119 43 CONECT 120 43 CONECT 121 44 CONECT 122 45 CONECT 123 46 CONECT 124 47 CONECT 125 48 CONECT 126 49 CONECT 127 50 CONECT 128 53 CONECT 129 53 CONECT 130 55 CONECT 131 55 CONECT 132 55 CONECT 133 56 CONECT 134 57 CONECT 135 57 CONECT 136 58 CONECT 137 58 CONECT 138 60 CONECT 139 60 CONECT 140 60 CONECT 141 61 CONECT 142 62 CONECT 143 63 CONECT 144 63 CONECT 145 63 CONECT 146 64 CONECT 147 64 CONECT 148 66 CONECT 149 68 CONECT 150 69 CONECT 151 69 CONECT 152 70 CONECT 153 71 CONECT 154 72 CONECT 155 73 CONECT 156 74 CONECT 157 75 CONECT 158 76 MASTER 0 0 0 0 0 0 0 0 158 0 332 0 END SMILES for NP0035325 (fistulosaponin D)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])O[C@@]3([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])C([H])=C6C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C(=O)C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0035325 (fistulosaponin D)InChI=1S/C51H82O25/c1-19(18-68-45-41(65)37(61)33(57)28(14-52)70-45)7-10-51(67)20(2)32-27(76-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)69-47-43(39(63)35(59)30(16-54)72-47)75-48-44(40(64)36(60)31(17-55)73-48)74-46-42(66)38(62)34(58)29(15-53)71-46/h5,19-20,22-24,26-48,52-55,57-67H,6-18H2,1-4H3/t19-,20+,22-,23+,24+,26-,27+,28-,29-,30-,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-/m1/s1 3D Structure for NP0035325 (fistulosaponin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H82O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1095.1920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1094.51452 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2S,4S,6R,7S,8R,9S,12S,13R,16R)-16-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-15-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2S,4S,6R,7S,8R,9S,12S,13R,16R)-16-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-15-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])O[C@@]3([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])C([H])=C6C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C(=O)C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H82O25/c1-19(18-68-45-41(65)37(61)33(57)28(14-52)70-45)7-10-51(67)20(2)32-27(76-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)69-47-43(39(63)35(59)30(16-54)72-47)75-48-44(40(64)36(60)31(17-55)73-48)74-46-42(66)38(62)34(58)29(15-53)71-46/h5,19-20,22-24,26-48,52-55,57-67H,6-18H2,1-4H3/t19-,20+,22-,23+,24+,26-,27+,28-,29-,30-,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ACXKGAHADZRUQY-BUHNCUIHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| 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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