Showing NP-Card for parisaponin I (NP0024973)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:13:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:49:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0024973 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | parisaponin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | parisaponin I is found in Allium ascalonicum L. parisaponin I was first documented in 2007 (Kang, L-P., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0024973 (parisaponin I)
Mrv1652306192119133D
154162 0 0 0 0 999 V2000
-5.8569 1.2493 -3.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2088 -0.0628 -3.3455 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4319 -0.5425 -4.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6977 -1.7382 -4.1526 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7732 -1.5459 -3.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6088 -0.7867 -3.4784 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4869 -1.7624 -3.8810 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8212 -2.4120 -5.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 -1.0737 -4.0261 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8890 -2.0971 -4.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 -2.2439 -5.2621 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7074 -2.8669 -6.2301 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5103 -3.8593 -6.9355 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2789 -3.7097 -8.4349 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9168 -4.0195 -8.7377 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9600 -3.6666 -6.4905 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6307 -2.6565 -7.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7611 -3.1770 -5.0722 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9223 -2.5173 -4.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1641 -0.1390 -2.8461 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3933 0.7314 -3.1440 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7584 1.4834 -1.9832 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0712 0.7482 -2.5994 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1286 0.0461 -2.2694 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1324 1.0048 -1.9194 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2213 1.2477 -0.5101 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9994 2.0030 0.0170 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1375 2.2975 1.5118 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4330 3.0387 1.9355 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3328 4.4947 1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6281 2.3653 1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7512 2.0181 1.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9682 2.2118 3.3652 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6732 2.2647 4.1850 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2039 0.8840 4.6917 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0879 -0.2379 3.6678 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4067 -1.3502 4.4526 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6276 -2.1950 3.6075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2513 -1.8191 3.7334 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0219 -0.7860 2.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6156 -3.0440 3.3766 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0277 -2.6972 2.8888 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9133 -3.9122 2.5264 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2438 -4.8419 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2660 -3.4151 1.9763 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0247 -2.6290 0.8096 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2016 -1.9770 0.3102 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7705 -1.1182 1.2846 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9944 -0.4908 0.8377 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0502 0.8738 1.5368 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0403 0.6818 2.9544 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1293 -0.3604 -0.6975 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7019 -1.5775 -1.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7748 -0.1329 -1.3799 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3739 1.2221 -1.1501 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7094 -1.1256 -0.8800 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2624 -1.9827 -1.9555 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1244 -1.3158 5.1797 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1273 -0.5380 5.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4870 -0.6705 5.4789 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8354 0.8637 5.4352 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0311 1.3671 6.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8001 1.7785 4.7550 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3180 3.1639 4.3562 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6069 3.1599 3.5157 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4890 2.0641 -0.2278 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6872 -2.8664 -3.7997 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.5792 -2.4416 -2.6305 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6063 -3.4248 -2.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2578 -1.0965 -2.9157 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.0905 1.9655 -4.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5183 1.0970 -4.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1335 -4.8298 -6.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9145 -4.3950 -9.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 -2.6851 -8.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7059 -2.2624 -3.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3617 -0.7097 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1857 1.4486 -3.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2591 0.1298 -3.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9460 1.9669 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3172 0.2822 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8433 2.9233 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0913 1.4079 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 1.3296 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2475 2.8536 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 5.0577 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1694 4.5389 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5018 5.0309 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5760 1.5617 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6166 1.4135 3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5267 3.1472 3.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9509 2.7960 5.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9763 0.5511 5.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 0.0407 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0662 -0.5726 3.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1582 -1.9707 4.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2325 -1.1858 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6573 -3.7417 4.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0999 -3.5859 2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9410 -2.0499 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5474 -2.1110 3.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1084 -4.4894 3.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3800 -5.3502 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9395 -5.6209 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9034 -4.2938 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7676 -2.8163 2.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9129 -4.2607 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9021 -2.7623 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8059 -1.1187 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9609 1.4207 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1803 1.4904 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2950 0.0727 3.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8349 0.4433 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9426 -1.4171 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8944 -0.2411 -2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4602 1.3379 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8190 -0.5692 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6569 -2.6143 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1056 -2.2137 5.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4091 0.1917 4.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0078 -0.0244 6.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9763 -1.2206 5.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7893 -1.0403 6.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7848 0.7749 7.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0964 1.2940 7.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3634 2.4090 6.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0498 1.9395 5.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3846 1.2951 3.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5256 3.7266 3.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5148 3.7304 5.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0147 4.1742 3.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3586 1.5105 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4768 2.9966 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5858 -2.3935 -5.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9988 -2.3759 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4324 -1.4635 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
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6 7 1 0 0 0 0
7 9 1 0 0 0 0
9 20 1 0 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
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7 8 1 0 0 0 0
6 5 1 0 0 0 0
56 57 1 0 0 0 0
21 22 1 0 0 0 0
65 34 1 0 0 0 0
16 18 1 0 0 0 0
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34 35 1 0 0 0 0
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29 31 1 0 0 0 0
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13 14 1 0 0 0 0
29 65 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
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27 26 1 0 0 0 0
16 17 1 0 0 0 0
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27 28 1 0 0 0 0
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63 64 1 0 0 0 0
14 15 1 0 0 0 0
67 69 1 0 0 0 0
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69 71 1 0 0 0 0
71 2 1 0 0 0 0
2 3 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
60 61 1 0 0 0 0
3 4 1 0 0 0 0
61 62 1 1 0 0 0
4 67 1 0 0 0 0
29 30 1 6 0 0 0
60 37 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
71 72 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 58 1 0 0 0 0
58 60 1 0 0 0 0
69 70 1 0 0 0 0
58 59 1 0 0 0 0
47 56 1 0 0 0 0
39 41 1 0 0 0 0
56 54 1 0 0 0 0
41 42 1 0 0 0 0
54 52 1 0 0 0 0
42 43 1 0 0 0 0
52 49 1 0 0 0 0
43 44 1 0 0 0 0
49 48 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
48 47 1 0 0 0 0
50 51 1 0 0 0 0
39 40 1 6 0 0 0
49 50 1 0 0 0 0
47 46 1 0 0 0 0
67 68 1 0 0 0 0
24 25 1 0 0 0 0
20 21 1 0 0 0 0
16 87 1 1 0 0 0
18 89 1 1 0 0 0
11 82 1 6 0 0 0
13 83 1 1 0 0 0
14 84 1 0 0 0 0
14 85 1 0 0 0 0
17 88 1 0 0 0 0
19 90 1 0 0 0 0
15 86 1 0 0 0 0
47123 1 6 0 0 0
52128 1 1 0 0 0
53129 1 0 0 0 0
54130 1 6 0 0 0
55131 1 0 0 0 0
56132 1 1 0 0 0
57133 1 0 0 0 0
50125 1 0 0 0 0
50126 1 0 0 0 0
49124 1 1 0 0 0
68150 1 0 0 0 0
67149 1 1 0 0 0
2 76 1 1 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
4 77 1 6 0 0 0
71153 1 6 0 0 0
72154 1 0 0 0 0
69151 1 1 0 0 0
70152 1 0 0 0 0
24 95 1 1 0 0 0
9 81 1 6 0 0 0
7 79 1 1 0 0 0
8 80 1 0 0 0 0
6 78 1 6 0 0 0
21 92 1 0 0 0 0
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65146 1 6 0 0 0
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33106 1 0 0 0 0
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44120 1 0 0 0 0
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51127 1 0 0 0 0
40112 1 0 0 0 0
M END
3D MOL for NP0024973 (parisaponin I)
RDKit 3D
154162 0 0 0 0 0 0 0 0999 V2000
-5.8569 1.2493 -3.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2088 -0.0628 -3.3455 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4319 -0.5425 -4.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6977 -1.7382 -4.1526 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7732 -1.5459 -3.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6088 -0.7867 -3.4784 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4869 -1.7624 -3.8810 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8212 -2.4120 -5.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 -1.0737 -4.0261 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8890 -2.0971 -4.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 -2.2439 -5.2621 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7074 -2.8669 -6.2301 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5103 -3.8593 -6.9355 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2789 -3.7097 -8.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9168 -4.0195 -8.7377 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9600 -3.6666 -6.4905 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6307 -2.6565 -7.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7611 -3.1770 -5.0722 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9223 -2.5173 -4.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1641 -0.1390 -2.8461 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3933 0.7314 -3.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 1.4834 -1.9832 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0712 0.7482 -2.5994 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1286 0.0461 -2.2694 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1324 1.0048 -1.9194 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2213 1.2477 -0.5101 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9994 2.0030 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1375 2.2975 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4330 3.0387 1.9355 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3328 4.4947 1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6281 2.3653 1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7512 2.0181 1.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9682 2.2118 3.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6732 2.2647 4.1850 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2039 0.8840 4.6917 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0879 -0.2379 3.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4067 -1.3502 4.4526 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.2513 -1.8191 3.7334 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.6156 -3.0440 3.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0277 -2.6972 2.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9133 -3.9122 2.5264 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2438 -4.8419 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2660 -3.4151 1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0247 -2.6290 0.8096 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2016 -1.9770 0.3102 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7705 -1.1182 1.2846 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9944 -0.4908 0.8377 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0502 0.8738 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0403 0.6818 2.9544 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1293 -0.3604 -0.6975 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7019 -1.5775 -1.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7748 -0.1329 -1.3799 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3739 1.2221 -1.1501 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7094 -1.1256 -0.8800 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2624 -1.9827 -1.9555 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1244 -1.3158 5.1797 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1273 -0.5380 5.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0999 -3.5859 2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9410 -2.0499 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5474 -2.1110 3.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1084 -4.4894 3.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9021 -2.7623 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
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60 37 1 0
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44120 1 0
45121 1 0
45122 1 0
51127 1 0
40112 1 0
M END
3D SDF for NP0024973 (parisaponin I)
Mrv1652306192119133D
154162 0 0 0 0 999 V2000
-5.8569 1.2493 -3.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2088 -0.0628 -3.3455 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4319 -0.5425 -4.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7732 -1.5459 -3.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6088 -0.7867 -3.4784 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4869 -1.7624 -3.8810 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8212 -2.4120 -5.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 -1.0737 -4.0261 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8890 -2.0971 -4.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 -2.2439 -5.2621 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7074 -2.8669 -6.2301 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5103 -3.8593 -6.9355 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2789 -3.7097 -8.4349 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9168 -4.0195 -8.7377 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9600 -3.6666 -6.4905 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6307 -2.6565 -7.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7611 -3.1770 -5.0722 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9223 -2.5173 -4.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1641 -0.1390 -2.8461 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3933 0.7314 -3.1440 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7584 1.4834 -1.9832 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0712 0.7482 -2.5994 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1286 0.0461 -2.2694 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.9994 2.0030 0.0170 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.2438 -4.8419 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2660 -3.4151 1.9763 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0247 -2.6290 0.8096 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2016 -1.9770 0.3102 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7705 -1.1182 1.2846 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9944 -0.4908 0.8377 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0502 0.8738 1.5368 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0403 0.6818 2.9544 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1293 -0.3604 -0.6975 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.1244 -1.3158 5.1797 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1273 -0.5380 5.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2578 -1.0965 -2.9157 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9626 -0.6684 -1.7462 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0905 1.9655 -4.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9145 -4.3950 -9.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 -2.6851 -8.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3742 -3.4124 -8.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5543 -4.5821 -6.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5118 -4.0097 -4.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7059 -2.2624 -3.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3617 -0.7097 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1857 1.4486 -3.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2591 0.1298 -3.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9460 1.9669 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0913 1.4079 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 1.3296 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2475 2.8536 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 5.0577 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1694 4.5389 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5018 5.0309 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5760 1.5617 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6166 1.4135 3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5267 3.1472 3.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9509 2.7960 5.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.8059 -1.1187 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9609 1.4207 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1803 1.4904 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2950 0.0727 3.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
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52 53 1 0 0 0 0
54 55 1 0 0 0 0
24 6 1 0 0 0 0
6 7 1 0 0 0 0
7 9 1 0 0 0 0
9 20 1 0 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
9 10 1 0 0 0 0
7 8 1 0 0 0 0
6 5 1 0 0 0 0
56 57 1 0 0 0 0
21 22 1 0 0 0 0
65 34 1 0 0 0 0
16 18 1 0 0 0 0
18 11 1 0 0 0 0
65 64 1 0 0 0 0
34 35 1 0 0 0 0
61 63 1 0 0 0 0
29 31 1 0 0 0 0
11 12 1 0 0 0 0
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13 16 1 0 0 0 0
13 14 1 0 0 0 0
29 65 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
27 26 1 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
11 10 1 0 0 0 0
27 28 1 0 0 0 0
26 66 1 0 0 0 0
66 31 1 0 0 0 0
29 28 1 0 0 0 0
26 25 1 0 0 0 0
63 64 1 0 0 0 0
14 15 1 0 0 0 0
67 69 1 0 0 0 0
61 35 1 0 0 0 0
69 71 1 0 0 0 0
71 2 1 0 0 0 0
2 3 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
60 61 1 0 0 0 0
3 4 1 0 0 0 0
61 62 1 1 0 0 0
4 67 1 0 0 0 0
29 30 1 6 0 0 0
60 37 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
71 72 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 58 1 0 0 0 0
58 60 1 0 0 0 0
69 70 1 0 0 0 0
58 59 1 0 0 0 0
47 56 1 0 0 0 0
39 41 1 0 0 0 0
56 54 1 0 0 0 0
41 42 1 0 0 0 0
54 52 1 0 0 0 0
42 43 1 0 0 0 0
52 49 1 0 0 0 0
43 44 1 0 0 0 0
49 48 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
48 47 1 0 0 0 0
50 51 1 0 0 0 0
39 40 1 6 0 0 0
49 50 1 0 0 0 0
47 46 1 0 0 0 0
67 68 1 0 0 0 0
24 25 1 0 0 0 0
20 21 1 0 0 0 0
16 87 1 1 0 0 0
18 89 1 1 0 0 0
11 82 1 6 0 0 0
13 83 1 1 0 0 0
14 84 1 0 0 0 0
14 85 1 0 0 0 0
17 88 1 0 0 0 0
19 90 1 0 0 0 0
15 86 1 0 0 0 0
47123 1 6 0 0 0
52128 1 1 0 0 0
53129 1 0 0 0 0
54130 1 6 0 0 0
55131 1 0 0 0 0
56132 1 1 0 0 0
57133 1 0 0 0 0
50125 1 0 0 0 0
50126 1 0 0 0 0
49124 1 1 0 0 0
68150 1 0 0 0 0
67149 1 1 0 0 0
2 76 1 1 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
4 77 1 6 0 0 0
71153 1 6 0 0 0
72154 1 0 0 0 0
69151 1 1 0 0 0
70152 1 0 0 0 0
24 95 1 1 0 0 0
9 81 1 6 0 0 0
7 79 1 1 0 0 0
8 80 1 0 0 0 0
6 78 1 6 0 0 0
21 92 1 0 0 0 0
21 93 1 0 0 0 0
20 91 1 1 0 0 0
22 94 1 0 0 0 0
65146 1 6 0 0 0
34107 1 1 0 0 0
32104 1 0 0 0 0
33105 1 0 0 0 0
33106 1 0 0 0 0
27 97 1 0 0 0 0
27 98 1 0 0 0 0
26 96 1 1 0 0 0
66147 1 0 0 0 0
66148 1 0 0 0 0
28 99 1 0 0 0 0
28100 1 0 0 0 0
64144 1 0 0 0 0
64145 1 0 0 0 0
63142 1 0 0 0 0
63143 1 0 0 0 0
35108 1 1 0 0 0
36109 1 0 0 0 0
36110 1 0 0 0 0
62139 1 0 0 0 0
62140 1 0 0 0 0
62141 1 0 0 0 0
30101 1 0 0 0 0
30102 1 0 0 0 0
30103 1 0 0 0 0
60138 1 1 0 0 0
37111 1 1 0 0 0
58134 1 1 0 0 0
59135 1 0 0 0 0
59136 1 0 0 0 0
59137 1 0 0 0 0
41113 1 0 0 0 0
41114 1 0 0 0 0
42115 1 0 0 0 0
42116 1 0 0 0 0
43117 1 1 0 0 0
44118 1 0 0 0 0
44119 1 0 0 0 0
44120 1 0 0 0 0
45121 1 0 0 0 0
45122 1 0 0 0 0
51127 1 0 0 0 0
40112 1 0 0 0 0
M END
> <DATABASE_ID>
NP0024973
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])C([H])([H])C4=C([H])C([H])([H])[C@@]5([H])[C@@]6([H])C([H])([H])[C@@]7([H])O[C@](O[H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(C([H])([H])[H])[C@@]7([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H82O22/c1-20(19-64-44-39(60)37(58)34(55)29(16-51)67-44)8-13-50(63)21(2)32-28(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-47-43(71-45-40(61)36(57)33(54)22(3)65-45)41(62)42(31(18-53)69-47)70-46-38(59)35(56)30(17-52)68-46/h6,20-22,24-47,51-63H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,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-/m1/s1
> <INCHI_KEY>
FAFUWLJMHOPRJO-XXKNPMIFSA-N
> <FORMULA>
C50H82O22
> <MOLECULAR_WEIGHT>
1035.184
> <EXACT_MASS>
1034.52977428
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
154
> <JCHEM_AVERAGE_POLARIZABILITY>
107.70291514031018
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-2-{[(1S,2R,4R,6R,7S,8S,9S,12R,13R,16S)-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-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.46
> <JCHEM_LOGP>
-1.640495792333333
> <ALOGPS_LOGS>
-3.06
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.957438829225127
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.505306550373247
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067029923912
> <JCHEM_POLAR_SURFACE_AREA>
346.06
> <JCHEM_REFRACTIVITY>
245.92300000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.92e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-2-{[(1S,2R,4R,6R,7S,8S,9S,12R,13R,16S)-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-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0024973 (parisaponin I)
RDKit 3D
154162 0 0 0 0 0 0 0 0999 V2000
-5.8569 1.2493 -3.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2088 -0.0628 -3.3455 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4319 -0.5425 -4.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6977 -1.7382 -4.1526 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7732 -1.5459 -3.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6088 -0.7867 -3.4784 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4869 -1.7624 -3.8810 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8212 -2.4120 -5.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 -1.0737 -4.0261 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8890 -2.0971 -4.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 -2.2439 -5.2621 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7074 -2.8669 -6.2301 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5103 -3.8593 -6.9355 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2789 -3.7097 -8.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9168 -4.0195 -8.7377 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9600 -3.6666 -6.4905 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6307 -2.6565 -7.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7611 -3.1770 -5.0722 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9223 -2.5173 -4.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1641 -0.1390 -2.8461 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3933 0.7314 -3.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 1.4834 -1.9832 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0712 0.7482 -2.5994 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1286 0.0461 -2.2694 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1324 1.0048 -1.9194 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2213 1.2477 -0.5101 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9994 2.0030 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1375 2.2975 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4330 3.0387 1.9355 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3328 4.4947 1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6281 2.3653 1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7512 2.0181 1.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9682 2.2118 3.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6732 2.2647 4.1850 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2039 0.8840 4.6917 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0879 -0.2379 3.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4067 -1.3502 4.4526 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6276 -2.1950 3.6075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2513 -1.8191 3.7334 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0219 -0.7860 2.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6156 -3.0440 3.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0277 -2.6972 2.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9133 -3.9122 2.5264 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2438 -4.8419 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2660 -3.4151 1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0247 -2.6290 0.8096 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2016 -1.9770 0.3102 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7705 -1.1182 1.2846 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9944 -0.4908 0.8377 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0502 0.8738 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0403 0.6818 2.9544 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1293 -0.3604 -0.6975 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7019 -1.5775 -1.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7748 -0.1329 -1.3799 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3739 1.2221 -1.1501 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7094 -1.1256 -0.8800 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2624 -1.9827 -1.9555 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1244 -1.3158 5.1797 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1273 -0.5380 5.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4870 -0.6705 5.4789 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8354 0.8637 5.4352 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0311 1.3671 6.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8001 1.7785 4.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3180 3.1639 4.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6069 3.1599 3.5157 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4890 2.0641 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6872 -2.8664 -3.7997 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5445 -3.1893 -4.9165 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5792 -2.4416 -2.6305 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6063 -3.4248 -2.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2578 -1.0965 -2.9157 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9626 -0.6684 -1.7462 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0905 1.9655 -4.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0054 -2.8503 -5.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8894 -0.5070 -4.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8872 -1.2632 -5.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1335 -4.8298 -6.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9145 -4.3950 -9.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 -2.6851 -8.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3742 -3.4124 -8.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5543 -4.5821 -6.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3728 -2.3585 -6.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5118 -4.0097 -4.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7059 -2.2624 -3.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3617 -0.7097 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1857 1.4486 -3.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2591 0.1298 -3.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9460 1.9669 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9485 -0.6264 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3172 0.2822 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8433 2.9233 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0913 1.4079 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 1.3296 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2475 2.8536 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 5.0577 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1694 4.5389 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5018 5.0309 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5760 1.5617 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6166 1.4135 3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5267 3.1472 3.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9509 2.7960 5.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9763 0.5511 5.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 0.0407 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0662 -0.5726 3.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1582 -1.9707 4.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2325 -1.1858 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6573 -3.7417 4.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0999 -3.5859 2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9410 -2.0499 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5474 -2.1110 3.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1084 -4.4894 3.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3800 -5.3502 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9395 -5.6209 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9034 -4.2938 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7676 -2.8163 2.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9129 -4.2607 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9021 -2.7623 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8059 -1.1187 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9609 1.4207 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1803 1.4904 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2950 0.0727 3.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8349 0.4433 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9426 -1.4171 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8944 -0.2411 -2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4602 1.3379 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8190 -0.5692 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6569 -2.6143 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1056 -2.2137 5.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4091 0.1917 4.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0078 -0.0244 6.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0498 1.9395 5.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
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52 53 1 0
54 55 1 0
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56 57 1 0
21 22 1 0
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29 65 1 0
31 32 2 0
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11 10 1 0
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66 31 1 0
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71 2 1 0
2 3 1 0
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60 61 1 0
3 4 1 0
61 62 1 1
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29 30 1 6
60 37 1 0
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48 47 1 0
50 51 1 0
39 40 1 6
49 50 1 0
47 46 1 0
67 68 1 0
24 25 1 0
20 21 1 0
16 87 1 1
18 89 1 1
11 82 1 6
13 83 1 1
14 84 1 0
14 85 1 0
17 88 1 0
19 90 1 0
15 86 1 0
47123 1 6
52128 1 1
53129 1 0
54130 1 6
55131 1 0
56132 1 1
57133 1 0
50125 1 0
50126 1 0
49124 1 1
68150 1 0
67149 1 1
2 76 1 1
1 73 1 0
1 74 1 0
1 75 1 0
4 77 1 6
71153 1 6
72154 1 0
69151 1 1
70152 1 0
24 95 1 1
9 81 1 6
7 79 1 1
8 80 1 0
6 78 1 6
21 92 1 0
21 93 1 0
20 91 1 1
22 94 1 0
65146 1 6
34107 1 1
32104 1 0
33105 1 0
33106 1 0
27 97 1 0
27 98 1 0
26 96 1 1
66147 1 0
66148 1 0
28 99 1 0
28100 1 0
64144 1 0
64145 1 0
63142 1 0
63143 1 0
35108 1 1
36109 1 0
36110 1 0
62139 1 0
62140 1 0
62141 1 0
30101 1 0
30102 1 0
30103 1 0
60138 1 1
37111 1 1
58134 1 1
59135 1 0
59136 1 0
59137 1 0
41113 1 0
41114 1 0
42115 1 0
42116 1 0
43117 1 1
44118 1 0
44119 1 0
44120 1 0
45121 1 0
45122 1 0
51127 1 0
40112 1 0
M END
PDB for NP0024973 (parisaponin I)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -5.857 1.249 -3.773 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.209 -0.063 -3.345 0.00 0.00 C+0 HETATM 3 O UNK 0 -4.432 -0.543 -4.454 0.00 0.00 O+0 HETATM 4 C UNK 0 -3.698 -1.738 -4.153 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.773 -1.546 -3.085 0.00 0.00 O+0 HETATM 6 C UNK 0 -1.609 -0.787 -3.478 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.487 -1.762 -3.881 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.821 -2.412 -5.121 0.00 0.00 O+0 HETATM 9 C UNK 0 0.879 -1.074 -4.026 0.00 0.00 C+0 HETATM 10 O UNK 0 1.889 -2.097 -4.019 0.00 0.00 O+0 HETATM 11 C UNK 0 2.562 -2.244 -5.262 0.00 0.00 C+0 HETATM 12 O UNK 0 1.707 -2.867 -6.230 0.00 0.00 O+0 HETATM 13 C UNK 0 2.510 -3.859 -6.936 0.00 0.00 C+0 HETATM 14 C UNK 0 2.279 -3.710 -8.435 0.00 0.00 C+0 HETATM 15 O UNK 0 0.917 -4.019 -8.738 0.00 0.00 O+0 HETATM 16 C UNK 0 3.960 -3.667 -6.490 0.00 0.00 C+0 HETATM 17 O UNK 0 4.631 -2.656 -7.251 0.00 0.00 O+0 HETATM 18 C UNK 0 3.761 -3.177 -5.072 0.00 0.00 C+0 HETATM 19 O UNK 0 4.922 -2.517 -4.570 0.00 0.00 O+0 HETATM 20 C UNK 0 1.164 -0.139 -2.846 0.00 0.00 C+0 HETATM 21 C UNK 0 2.393 0.731 -3.144 0.00 0.00 C+0 HETATM 22 O UNK 0 2.758 1.483 -1.983 0.00 0.00 O+0 HETATM 23 O UNK 0 0.071 0.748 -2.599 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.129 0.046 -2.269 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.132 1.005 -1.919 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.221 1.248 -0.510 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.999 2.003 0.017 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.137 2.297 1.512 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.433 3.039 1.936 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.333 4.495 1.394 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.628 2.365 1.252 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.751 2.018 1.903 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.968 2.212 3.365 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.673 2.265 4.185 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.204 0.884 4.692 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.088 -0.238 3.668 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.407 -1.350 4.453 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.628 -2.195 3.607 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.251 -1.819 3.733 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.022 -0.786 2.797 0.00 0.00 O+0 HETATM 41 C UNK 0 0.616 -3.044 3.377 0.00 0.00 C+0 HETATM 42 C UNK 0 2.028 -2.697 2.889 0.00 0.00 C+0 HETATM 43 C UNK 0 2.913 -3.912 2.526 0.00 0.00 C+0 HETATM 44 C UNK 0 2.244 -4.842 1.510 0.00 0.00 C+0 HETATM 45 C UNK 0 4.266 -3.415 1.976 0.00 0.00 C+0 HETATM 46 O UNK 0 4.025 -2.629 0.810 0.00 0.00 O+0 HETATM 47 C UNK 0 5.202 -1.977 0.310 0.00 0.00 C+0 HETATM 48 O UNK 0 5.771 -1.118 1.285 0.00 0.00 O+0 HETATM 49 C UNK 0 6.994 -0.491 0.838 0.00 0.00 C+0 HETATM 50 C UNK 0 7.050 0.874 1.537 0.00 0.00 C+0 HETATM 51 O UNK 0 7.040 0.682 2.954 0.00 0.00 O+0 HETATM 52 C UNK 0 7.129 -0.360 -0.698 0.00 0.00 C+0 HETATM 53 O UNK 0 7.702 -1.577 -1.208 0.00 0.00 O+0 HETATM 54 C UNK 0 5.775 -0.133 -1.380 0.00 0.00 C+0 HETATM 55 O UNK 0 5.374 1.222 -1.150 0.00 0.00 O+0 HETATM 56 C UNK 0 4.709 -1.126 -0.880 0.00 0.00 C+0 HETATM 57 O UNK 0 4.262 -1.983 -1.956 0.00 0.00 O+0 HETATM 58 C UNK 0 -0.124 -1.316 5.180 0.00 0.00 C+0 HETATM 59 C UNK 0 1.127 -0.538 5.539 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.487 -0.671 5.479 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.835 0.864 5.435 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.031 1.367 6.886 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.800 1.779 4.755 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.318 3.164 4.356 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.607 3.160 3.516 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.489 2.064 -0.228 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.687 -2.866 -3.800 0.00 0.00 C+0 HETATM 68 O UNK 0 -5.545 -3.189 -4.917 0.00 0.00 O+0 HETATM 69 C UNK 0 -5.579 -2.442 -2.631 0.00 0.00 C+0 HETATM 70 O UNK 0 -6.606 -3.425 -2.403 0.00 0.00 O+0 HETATM 71 C UNK 0 -6.258 -1.097 -2.916 0.00 0.00 C+0 HETATM 72 O UNK 0 -6.963 -0.668 -1.746 0.00 0.00 O+0 HETATM 73 H UNK 0 -5.090 1.966 -4.089 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.435 1.698 -2.959 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.518 1.097 -4.633 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.545 0.161 -2.506 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.182 -2.021 -5.074 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.858 -0.116 -4.311 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.422 -2.570 -3.140 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.005 -2.850 -5.443 0.00 0.00 H+0 HETATM 81 H UNK 0 0.889 -0.507 -4.968 0.00 0.00 H+0 HETATM 82 H UNK 0 2.887 -1.263 -5.632 0.00 0.00 H+0 HETATM 83 H UNK 0 2.134 -4.830 -6.590 0.00 0.00 H+0 HETATM 84 H UNK 0 2.914 -4.395 -9.003 0.00 0.00 H+0 HETATM 85 H UNK 0 2.461 -2.685 -8.774 0.00 0.00 H+0 HETATM 86 H UNK 0 0.374 -3.412 -8.200 0.00 0.00 H+0 HETATM 87 H UNK 0 4.554 -4.582 -6.557 0.00 0.00 H+0 HETATM 88 H UNK 0 5.373 -2.358 -6.683 0.00 0.00 H+0 HETATM 89 H UNK 0 3.512 -4.010 -4.403 0.00 0.00 H+0 HETATM 90 H UNK 0 4.706 -2.262 -3.643 0.00 0.00 H+0 HETATM 91 H UNK 0 1.362 -0.710 -1.929 0.00 0.00 H+0 HETATM 92 H UNK 0 2.186 1.449 -3.945 0.00 0.00 H+0 HETATM 93 H UNK 0 3.259 0.130 -3.431 0.00 0.00 H+0 HETATM 94 H UNK 0 1.946 1.967 -1.725 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.949 -0.626 -1.419 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.317 0.282 0.006 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.843 2.923 -0.558 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.091 1.408 -0.131 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.101 1.330 2.004 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.248 2.854 1.827 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.252 5.058 1.598 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.169 4.539 0.313 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.502 5.031 1.867 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.576 1.562 1.357 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.617 1.414 3.746 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.527 3.147 3.499 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.951 2.796 5.110 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.976 0.551 5.404 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.510 0.041 2.789 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.066 -0.573 3.307 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.158 -1.971 4.955 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.233 -1.186 1.938 0.00 0.00 H+0 HETATM 113 H UNK 0 0.657 -3.742 4.221 0.00 0.00 H+0 HETATM 114 H UNK 0 0.100 -3.586 2.574 0.00 0.00 H+0 HETATM 115 H UNK 0 1.941 -2.050 2.008 0.00 0.00 H+0 HETATM 116 H UNK 0 2.547 -2.111 3.653 0.00 0.00 H+0 HETATM 117 H UNK 0 3.108 -4.489 3.439 0.00 0.00 H+0 HETATM 118 H UNK 0 1.380 -5.350 1.949 0.00 0.00 H+0 HETATM 119 H UNK 0 2.939 -5.621 1.179 0.00 0.00 H+0 HETATM 120 H UNK 0 1.903 -4.294 0.625 0.00 0.00 H+0 HETATM 121 H UNK 0 4.768 -2.816 2.745 0.00 0.00 H+0 HETATM 122 H UNK 0 4.913 -4.261 1.716 0.00 0.00 H+0 HETATM 123 H UNK 0 5.902 -2.762 0.003 0.00 0.00 H+0 HETATM 124 H UNK 0 7.806 -1.119 1.227 0.00 0.00 H+0 HETATM 125 H UNK 0 7.961 1.421 1.277 0.00 0.00 H+0 HETATM 126 H UNK 0 6.180 1.490 1.294 0.00 0.00 H+0 HETATM 127 H UNK 0 6.295 0.073 3.123 0.00 0.00 H+0 HETATM 128 H UNK 0 7.835 0.443 -0.938 0.00 0.00 H+0 HETATM 129 H UNK 0 7.943 -1.417 -2.139 0.00 0.00 H+0 HETATM 130 H UNK 0 5.894 -0.241 -2.465 0.00 0.00 H+0 HETATM 131 H UNK 0 4.460 1.338 -1.500 0.00 0.00 H+0 HETATM 132 H UNK 0 3.819 -0.569 -0.562 0.00 0.00 H+0 HETATM 133 H UNK 0 3.657 -2.614 -1.511 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.106 -2.214 5.818 0.00 0.00 H+0 HETATM 135 H UNK 0 1.409 0.192 4.777 0.00 0.00 H+0 HETATM 136 H UNK 0 1.008 -0.024 6.498 0.00 0.00 H+0 HETATM 137 H UNK 0 1.976 -1.221 5.651 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.789 -1.040 6.470 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.785 0.775 7.418 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.096 1.294 7.453 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.363 2.409 6.920 0.00 0.00 H+0 HETATM 142 H UNK 0 0.050 1.940 5.429 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.385 1.295 3.878 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.526 3.727 3.850 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.515 3.730 5.276 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.015 4.174 3.663 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.359 1.510 -0.602 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.477 2.997 -0.805 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.154 -3.785 -3.534 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.586 -2.393 -5.483 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.999 -2.376 -1.703 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.800 -3.805 -3.285 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.007 -1.228 -3.707 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.432 -1.464 -1.423 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 71 3 1 76 CONECT 3 2 4 CONECT 4 3 67 5 77 CONECT 5 6 4 CONECT 6 24 7 5 78 CONECT 7 6 9 8 79 CONECT 8 7 80 CONECT 9 7 20 10 81 CONECT 10 9 11 CONECT 11 18 12 10 82 CONECT 12 11 13 CONECT 13 12 16 14 83 CONECT 14 13 15 84 85 CONECT 15 14 86 CONECT 16 18 13 17 87 CONECT 17 16 88 CONECT 18 16 11 19 89 CONECT 19 18 90 CONECT 20 9 23 21 91 CONECT 21 22 20 92 93 CONECT 22 21 94 CONECT 23 20 24 CONECT 24 6 23 25 95 CONECT 25 26 24 CONECT 26 27 66 25 96 CONECT 27 26 28 97 98 CONECT 28 27 29 99 100 CONECT 29 31 65 28 30 CONECT 30 29 101 102 103 CONECT 31 29 32 66 CONECT 32 31 33 104 CONECT 33 32 34 105 106 CONECT 34 65 35 33 107 CONECT 35 34 61 36 108 CONECT 36 35 37 109 110 CONECT 37 36 60 38 111 CONECT 38 37 39 CONECT 39 38 58 41 40 CONECT 40 39 112 CONECT 41 39 42 113 114 CONECT 42 41 43 115 116 CONECT 43 42 44 45 117 CONECT 44 43 118 119 120 CONECT 45 43 46 121 122 CONECT 46 45 47 CONECT 47 56 48 46 123 CONECT 48 49 47 CONECT 49 52 48 50 124 CONECT 50 51 49 125 126 CONECT 51 50 127 CONECT 52 53 54 49 128 CONECT 53 52 129 CONECT 54 55 56 52 130 CONECT 55 54 131 CONECT 56 57 47 54 132 CONECT 57 56 133 CONECT 58 39 60 59 134 CONECT 59 58 135 136 137 CONECT 60 61 37 58 138 CONECT 61 63 35 60 62 CONECT 62 61 139 140 141 CONECT 63 61 64 142 143 CONECT 64 65 63 144 145 CONECT 65 34 64 29 146 CONECT 66 26 31 147 148 CONECT 67 69 4 68 149 CONECT 68 67 150 CONECT 69 67 71 70 151 CONECT 70 69 152 CONECT 71 69 2 72 153 CONECT 72 71 154 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 4 CONECT 78 6 CONECT 79 7 CONECT 80 8 CONECT 81 9 CONECT 82 11 CONECT 83 13 CONECT 84 14 CONECT 85 14 CONECT 86 15 CONECT 87 16 CONECT 88 17 CONECT 89 18 CONECT 90 19 CONECT 91 20 CONECT 92 21 CONECT 93 21 CONECT 94 22 CONECT 95 24 CONECT 96 26 CONECT 97 27 CONECT 98 27 CONECT 99 28 CONECT 100 28 CONECT 101 30 CONECT 102 30 CONECT 103 30 CONECT 104 32 CONECT 105 33 CONECT 106 33 CONECT 107 34 CONECT 108 35 CONECT 109 36 CONECT 110 36 CONECT 111 37 CONECT 112 40 CONECT 113 41 CONECT 114 41 CONECT 115 42 CONECT 116 42 CONECT 117 43 CONECT 118 44 CONECT 119 44 CONECT 120 44 CONECT 121 45 CONECT 122 45 CONECT 123 47 CONECT 124 49 CONECT 125 50 CONECT 126 50 CONECT 127 51 CONECT 128 52 CONECT 129 53 CONECT 130 54 CONECT 131 55 CONECT 132 56 CONECT 133 57 CONECT 134 58 CONECT 135 59 CONECT 136 59 CONECT 137 59 CONECT 138 60 CONECT 139 62 CONECT 140 62 CONECT 141 62 CONECT 142 63 CONECT 143 63 CONECT 144 64 CONECT 145 64 CONECT 146 65 CONECT 147 66 CONECT 148 66 CONECT 149 67 CONECT 150 68 CONECT 151 69 CONECT 152 70 CONECT 153 71 CONECT 154 72 MASTER 0 0 0 0 0 0 0 0 154 0 324 0 END SMILES for NP0024973 (parisaponin I)[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])C([H])([H])C4=C([H])C([H])([H])[C@@]5([H])[C@@]6([H])C([H])([H])[C@@]7([H])O[C@](O[H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(C([H])([H])[H])[C@@]7([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0024973 (parisaponin I)InChI=1S/C50H82O22/c1-20(19-64-44-39(60)37(58)34(55)29(16-51)67-44)8-13-50(63)21(2)32-28(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-47-43(71-45-40(61)36(57)33(54)22(3)65-45)41(62)42(31(18-53)69-47)70-46-38(59)35(56)30(17-52)68-46/h6,20-22,24-47,51-63H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,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-/m1/s1 3D Structure for NP0024973 (parisaponin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C50H82O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1035.1840 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1034.52977 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-2-{[(1S,2R,4R,6R,7S,8S,9S,12R,13R,16S)-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-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-2-{[(1S,2R,4R,6R,7S,8S,9S,12R,13R,16S)-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-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])C([H])([H])C4=C([H])C([H])([H])[C@@]5([H])[C@@]6([H])C([H])([H])[C@@]7([H])O[C@](O[H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(C([H])([H])[H])[C@@]7([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H82O22/c1-20(19-64-44-39(60)37(58)34(55)29(16-51)67-44)8-13-50(63)21(2)32-28(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-47-43(71-45-40(61)36(57)33(54)22(3)65-45)41(62)42(31(18-53)69-47)70-46-38(59)35(56)30(17-52)68-46/h6,20-22,24-47,51-63H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,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-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FAFUWLJMHOPRJO-XXKNPMIFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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