Showing NP-Card for polygalasaponin F (NP0031965)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 22:54:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:00:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0031965 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | polygalasaponin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Polygalasaponin F belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. polygalasaponin F is found in Polygala japonica. polygalasaponin F was first documented in 2006 (Li, T. -Z., et al.). Based on a literature review very few articles have been published on Polygalasaponin F. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0031965 (polygalasaponin F)
Mrv1652306202100543D
162170 0 0 0 0 999 V2000
-4.9964 -3.6849 2.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5537 -2.9009 1.4975 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4629 -1.4896 1.7325 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3006 -0.9877 2.7820 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3368 0.4411 2.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0961 1.0637 3.0551 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8567 2.2872 2.1443 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6190 1.8008 0.8166 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8453 2.6903 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2747 3.8265 -0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5958 2.0809 -1.5761 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9974 1.6104 -2.0407 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9932 0.7473 -3.2997 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0517 -0.4658 -3.1979 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5765 -1.4854 -2.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9919 -1.1684 -4.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6365 0.0200 -2.8209 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5854 0.9025 -1.5507 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1475 1.3487 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4008 0.5875 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0051 0.8793 0.0114 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6707 2.0669 -0.7231 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1242 2.4491 -0.1805 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1280 2.7427 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0677 1.2165 -0.4107 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4140 1.5442 -1.0624 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2792 0.4136 -0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0623 2.8166 -0.4838 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2547 2.6661 0.9322 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6025 2.3983 1.3276 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8854 1.0344 1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2262 0.6516 1.3539 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4316 -0.7674 0.8157 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2973 -0.7735 -0.6052 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4121 0.7334 2.8744 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7478 0.4255 3.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1041 2.1639 3.3324 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1464 2.2382 4.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7327 2.6370 2.8450 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5933 4.0301 3.1679 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1722 4.0762 -0.7915 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3426 5.1504 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7522 4.6583 -2.1271 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0821 5.8144 -2.6005 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6508 3.6745 -1.0168 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6482 4.8466 -0.9418 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3154 4.4583 -1.5824 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3739 3.2290 -0.9334 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9555 3.7075 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5886 2.6511 -1.8687 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0890 2.2842 -3.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 3.7277 -2.0442 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0591 3.1894 -2.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7130 3.0306 2.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8887 3.5743 3.8913 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6879 4.4821 4.1756 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4800 3.7232 4.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0019 2.4224 4.8973 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2049 2.8933 6.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1883 1.5274 4.5174 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2080 0.4027 5.4116 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7543 -1.4989 2.6649 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0468 -2.4790 3.6822 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9697 -2.1585 1.3072 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3196 -2.6621 1.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9900 -3.3281 1.1113 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0771 -3.6802 -0.2894 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8196 -5.0695 -0.5405 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5306 -5.4563 -0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2634 -6.8407 -0.3151 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2965 -7.1705 -1.8067 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1171 -8.5714 -2.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6329 -6.7314 -2.4064 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5940 -6.9145 -3.8302 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9163 -5.2709 -2.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2156 -4.9170 -2.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9134 -4.7503 2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0035 -3.3097 2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6248 -3.5866 3.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8829 -3.0844 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8788 -1.2702 3.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2627 0.3579 2.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7514 2.9252 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4868 1.0516 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6436 2.4813 -2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0183 0.4120 -3.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7050 1.3703 -4.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6652 -1.0645 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 -2.3524 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5687 -1.8514 -2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3207 -2.0342 -4.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6267 -0.4907 -5.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9826 -1.5230 -4.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9764 -0.8480 -2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2332 0.5657 -3.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8867 0.2310 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8303 -0.3174 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 -0.0294 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0405 1.0546 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8862 1.6971 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 3.7282 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1304 2.7099 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5620 2.0033 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5921 0.4705 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2295 0.6750 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2709 1.6674 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5647 0.4373 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0482 2.9367 -0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2813 3.0717 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9265 1.3180 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4293 -1.1454 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6850 -1.4586 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4031 -0.4315 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7370 0.0413 3.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8657 -0.5408 3.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8841 2.8519 2.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0072 1.8471 5.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9343 2.1083 3.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7699 4.0867 4.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9509 4.8222 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8326 6.0858 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4024 5.3936 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6985 3.9096 -2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8107 4.9206 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3050 6.5541 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6088 3.3341 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4939 5.1893 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0197 5.7171 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 4.2805 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 5.3272 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 4.6499 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6391 2.9811 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 3.9070 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 3.0959 -3.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 2.0793 -3.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4521 1.3941 -3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8802 4.2687 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3671 4.4907 -2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9782 2.8275 -3.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7647 4.0298 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7901 4.2007 3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5839 5.2424 3.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7906 4.9885 5.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4153 3.3081 3.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0951 1.8039 4.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3315 3.1808 6.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1364 2.0543 4.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1737 0.7887 6.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4743 -0.6875 2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9510 -2.7887 3.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8679 -1.4202 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4078 -3.0623 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3234 -4.1928 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6000 -5.6504 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9774 -7.4564 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2734 -7.0704 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4765 -6.6546 -2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2898 -8.7150 -2.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4443 -7.3769 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3967 -6.4680 -4.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1981 -4.6245 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3422 -3.9832 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
31 30 1 0 0 0 0
23 24 1 1 0 0 0
48 49 1 1 0 0 0
35 36 1 0 0 0 0
14 15 1 1 0 0 0
37 38 1 0 0 0 0
11 9 1 1 0 0 0
23 22 1 0 0 0 0
50 51 1 6 0 0 0
45 46 1 0 0 0 0
14 16 1 0 0 0 0
46 47 1 0 0 0 0
9 8 1 0 0 0 0
47 48 1 0 0 0 0
41 42 1 1 0 0 0
22 48 1 0 0 0 0
9 10 2 0 0 0 0
39 40 1 0 0 0 0
33 34 1 0 0 0 0
22 21 1 0 0 0 0
48 50 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
19 50 1 0 0 0 0
30 39 1 0 0 0 0
68 75 1 0 0 0 0
75 73 1 0 0 0 0
73 71 1 0 0 0 0
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73 74 1 0 0 0 0
75 76 1 0 0 0 0
26 28 1 0 0 0 0
39 37 1 0 0 0 0
37 35 1 0 0 0 0
19 18 1 0 0 0 0
50 52 1 0 0 0 0
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53 11 1 0 0 0 0
18 11 1 0 0 0 0
35 32 1 0 0 0 0
32 31 1 0 0 0 0
66 64 1 0 0 0 0
64 62 1 0 0 0 0
62 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 66 1 0 0 0 0
4 5 1 0 0 0 0
64 65 1 0 0 0 0
26 25 1 0 0 0 0
28 41 1 0 0 0 0
41 45 1 0 0 0 0
23 25 1 0 0 0 0
18 17 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
7 6 1 0 0 0 0
6 60 1 0 0 0 0
60 58 1 0 0 0 0
58 55 1 0 0 0 0
55 54 1 0 0 0 0
54 7 1 0 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
6 5 1 0 0 0 0
23 45 1 0 0 0 0
56 57 1 0 0 0 0
26 27 1 0 0 0 0
41 43 1 0 0 0 0
28 29 1 0 0 0 0
43 44 1 0 0 0 0
32 33 1 0 0 0 0
30 29 1 0 0 0 0
68 67 1 0 0 0 0
2 1 1 0 0 0 0
66 67 1 0 0 0 0
62 63 1 0 0 0 0
55 56 1 0 0 0 0
7 8 1 0 0 0 0
40119 1 0 0 0 0
30109 1 6 0 0 0
35114 1 1 0 0 0
36115 1 0 0 0 0
37116 1 6 0 0 0
38117 1 0 0 0 0
39118 1 1 0 0 0
33111 1 0 0 0 0
33112 1 0 0 0 0
32110 1 6 0 0 0
34113 1 0 0 0 0
26106 1 6 0 0 0
28108 1 6 0 0 0
25104 1 0 0 0 0
25105 1 0 0 0 0
45126 1 6 0 0 0
46127 1 0 0 0 0
46128 1 0 0 0 0
47129 1 0 0 0 0
47130 1 0 0 0 0
22100 1 6 0 0 0
20 97 1 0 0 0 0
21 98 1 0 0 0 0
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52137 1 0 0 0 0
52138 1 0 0 0 0
53139 1 0 0 0 0
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12 84 1 0 0 0 0
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17 94 1 0 0 0 0
17 95 1 0 0 0 0
27107 1 0 0 0 0
24101 1 0 0 0 0
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4 81 1 1 0 0 0
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7 83 1 6 0 0 0
58145 1 1 0 0 0
59146 1 0 0 0 0
60147 1 6 0 0 0
61148 1 0 0 0 0
6 82 1 1 0 0 0
56142 1 0 0 0 0
56143 1 0 0 0 0
55141 1 6 0 0 0
57144 1 0 0 0 0
43123 1 0 0 0 0
43124 1 0 0 0 0
44125 1 0 0 0 0
M END
3D MOL for NP0031965 (polygalasaponin F)
RDKit 3D
162170 0 0 0 0 0 0 0 0999 V2000
-4.9964 -3.6849 2.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5537 -2.9009 1.4975 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4629 -1.4896 1.7325 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3006 -0.9877 2.7820 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3368 0.4411 2.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0961 1.0637 3.0551 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8567 2.2872 2.1443 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6190 1.8008 0.8166 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8453 2.6903 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2747 3.8265 -0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5958 2.0809 -1.5761 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9974 1.6104 -2.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9932 0.7473 -3.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0517 -0.4658 -3.1979 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5765 -1.4854 -2.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9919 -1.1684 -4.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6365 0.0200 -2.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5854 0.9025 -1.5507 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1475 1.3487 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4008 0.5875 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0051 0.8793 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6707 2.0669 -0.7231 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1242 2.4491 -0.1805 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1280 2.7427 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0677 1.2165 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4140 1.5442 -1.0624 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2792 0.4136 -0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0623 2.8166 -0.4838 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2547 2.6661 0.9322 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6025 2.3983 1.3276 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8854 1.0344 1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2262 0.6516 1.3539 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4316 -0.7674 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2973 -0.7735 -0.6052 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4121 0.7334 2.8744 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7478 0.4255 3.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1041 2.1639 3.3324 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1464 2.2382 4.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7327 2.6370 2.8450 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5933 4.0301 3.1679 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1722 4.0762 -0.7915 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3426 5.1504 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7522 4.6583 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0821 5.8144 -2.6005 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6508 3.6745 -1.0168 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6482 4.8466 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5921 0.4705 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2295 0.6750 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2709 1.6674 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5647 0.4373 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0482 2.9367 -0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2813 3.0717 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9265 1.3180 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.8841 2.8519 2.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7699 4.0867 4.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9509 4.8222 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8326 6.0858 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4024 5.3936 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6985 3.9096 -2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8107 4.9206 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3050 6.5541 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6088 3.3341 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4939 5.1893 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0197 5.7171 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 4.2805 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
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31 30 1 0
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48 49 1 1
35 36 1 0
14 15 1 1
37 38 1 0
11 9 1 1
23 22 1 0
50 51 1 6
45 46 1 0
14 16 1 0
46 47 1 0
9 8 1 0
47 48 1 0
41 42 1 1
22 48 1 0
9 10 2 0
39 40 1 0
33 34 1 0
22 21 1 0
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19 20 2 0
20 21 1 0
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68 75 1 0
75 73 1 0
73 71 1 0
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71 72 1 0
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26 28 1 0
39 37 1 0
37 35 1 0
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62 4 1 0
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41 45 1 0
23 25 1 0
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13 14 1 0
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54 7 1 0
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30109 1 6
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34113 1 0
26106 1 6
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56142 1 0
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57144 1 0
43123 1 0
43124 1 0
44125 1 0
M END
3D SDF for NP0031965 (polygalasaponin F)
Mrv1652306202100543D
162170 0 0 0 0 999 V2000
-4.9964 -3.6849 2.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5537 -2.9009 1.4975 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4629 -1.4896 1.7325 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3006 -0.9877 2.7820 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3368 0.4411 2.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0961 1.0637 3.0551 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8567 2.2872 2.1443 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6190 1.8008 0.8166 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8453 2.6903 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2747 3.8265 -0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5958 2.0809 -1.5761 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9974 1.6104 -2.0407 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9932 0.7473 -3.2997 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0517 -0.4658 -3.1979 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5765 -1.4854 -2.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9919 -1.1684 -4.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6365 0.0200 -2.8209 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5854 0.9025 -1.5507 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1475 1.3487 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4008 0.5875 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0051 0.8793 0.0114 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6707 2.0669 -0.7231 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1242 2.4491 -0.1805 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1280 2.7427 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0677 1.2165 -0.4107 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4140 1.5442 -1.0624 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2792 0.4136 -0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0623 2.8166 -0.4838 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2547 2.6661 0.9322 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6025 2.3983 1.3276 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8854 1.0344 1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2262 0.6516 1.3539 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4316 -0.7674 0.8157 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2973 -0.7735 -0.6052 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4121 0.7334 2.8744 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7478 0.4255 3.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1041 2.1639 3.3324 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1464 2.2382 4.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7327 2.6370 2.8450 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5933 4.0301 3.1679 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1722 4.0762 -0.7915 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3426 5.1504 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7522 4.6583 -2.1271 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0821 5.8144 -2.6005 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6508 3.6745 -1.0168 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6482 4.8466 -0.9418 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3154 4.4583 -1.5824 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3739 3.2290 -0.9334 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9555 3.7075 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0890 2.2842 -3.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9900 -3.3281 1.1113 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.8196 -5.0695 -0.5405 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.2634 -6.8407 -0.3151 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.1171 -8.5714 -2.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6329 -6.7314 -2.4064 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5940 -6.9145 -3.8302 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9163 -5.2709 -2.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2156 -4.9170 -2.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9134 -4.7503 2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0183 0.4120 -3.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5687 -1.8514 -2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9764 -0.8480 -2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8867 0.2310 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8303 -0.3174 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 -0.0294 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0405 1.0546 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8862 1.6971 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 3.7282 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1304 2.7099 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5620 2.0033 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5921 0.4705 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2295 0.6750 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2709 1.6674 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5647 0.4373 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0482 2.9367 -0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2813 3.0717 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9265 1.3180 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4293 -1.1454 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6850 -1.4586 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4031 -0.4315 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7370 0.0413 3.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8657 -0.5408 3.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8841 2.8519 2.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0072 1.8471 5.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9343 2.1083 3.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7699 4.0867 4.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9509 4.8222 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8326 6.0858 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4024 5.3936 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6985 3.9096 -2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8107 4.9206 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3050 6.5541 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6088 3.3341 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4939 5.1893 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0197 5.7171 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 4.2805 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 5.3272 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 4.6499 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6391 2.9811 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 3.9070 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 3.0959 -3.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 2.0793 -3.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4521 1.3941 -3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8802 4.2687 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3671 4.4907 -2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9782 2.8275 -3.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7647 4.0298 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7901 4.2007 3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5839 5.2424 3.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7906 4.9885 5.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4153 3.3081 3.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0951 1.8039 4.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3315 3.1808 6.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1364 2.0543 4.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1737 0.7887 6.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4743 -0.6875 2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9510 -2.7887 3.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8679 -1.4202 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4078 -3.0623 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3234 -4.1928 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6000 -5.6504 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9774 -7.4564 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2734 -7.0704 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4765 -6.6546 -2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2898 -8.7150 -2.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4443 -7.3769 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3967 -6.4680 -4.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1981 -4.6245 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3422 -3.9832 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
31 30 1 0 0 0 0
23 24 1 1 0 0 0
48 49 1 1 0 0 0
35 36 1 0 0 0 0
14 15 1 1 0 0 0
37 38 1 0 0 0 0
11 9 1 1 0 0 0
23 22 1 0 0 0 0
50 51 1 6 0 0 0
45 46 1 0 0 0 0
14 16 1 0 0 0 0
46 47 1 0 0 0 0
9 8 1 0 0 0 0
47 48 1 0 0 0 0
41 42 1 1 0 0 0
22 48 1 0 0 0 0
9 10 2 0 0 0 0
39 40 1 0 0 0 0
33 34 1 0 0 0 0
22 21 1 0 0 0 0
48 50 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
19 50 1 0 0 0 0
30 39 1 0 0 0 0
68 75 1 0 0 0 0
75 73 1 0 0 0 0
73 71 1 0 0 0 0
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71 72 1 0 0 0 0
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75 76 1 0 0 0 0
26 28 1 0 0 0 0
39 37 1 0 0 0 0
37 35 1 0 0 0 0
19 18 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 11 1 0 0 0 0
18 11 1 0 0 0 0
35 32 1 0 0 0 0
32 31 1 0 0 0 0
66 64 1 0 0 0 0
64 62 1 0 0 0 0
62 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 66 1 0 0 0 0
4 5 1 0 0 0 0
64 65 1 0 0 0 0
26 25 1 0 0 0 0
28 41 1 0 0 0 0
41 45 1 0 0 0 0
23 25 1 0 0 0 0
18 17 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
7 6 1 0 0 0 0
6 60 1 0 0 0 0
60 58 1 0 0 0 0
58 55 1 0 0 0 0
55 54 1 0 0 0 0
54 7 1 0 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
6 5 1 0 0 0 0
23 45 1 0 0 0 0
56 57 1 0 0 0 0
26 27 1 0 0 0 0
41 43 1 0 0 0 0
28 29 1 0 0 0 0
43 44 1 0 0 0 0
32 33 1 0 0 0 0
30 29 1 0 0 0 0
68 67 1 0 0 0 0
2 1 1 0 0 0 0
66 67 1 0 0 0 0
62 63 1 0 0 0 0
55 56 1 0 0 0 0
7 8 1 0 0 0 0
40119 1 0 0 0 0
30109 1 6 0 0 0
35114 1 1 0 0 0
36115 1 0 0 0 0
37116 1 6 0 0 0
38117 1 0 0 0 0
39118 1 1 0 0 0
33111 1 0 0 0 0
33112 1 0 0 0 0
32110 1 6 0 0 0
34113 1 0 0 0 0
26106 1 6 0 0 0
28108 1 6 0 0 0
25104 1 0 0 0 0
25105 1 0 0 0 0
45126 1 6 0 0 0
46127 1 0 0 0 0
46128 1 0 0 0 0
47129 1 0 0 0 0
47130 1 0 0 0 0
22100 1 6 0 0 0
20 97 1 0 0 0 0
21 98 1 0 0 0 0
21 99 1 0 0 0 0
52137 1 0 0 0 0
52138 1 0 0 0 0
53139 1 0 0 0 0
53140 1 0 0 0 0
18 96 1 1 0 0 0
12 84 1 0 0 0 0
12 85 1 0 0 0 0
13 86 1 0 0 0 0
13 87 1 0 0 0 0
17 94 1 0 0 0 0
17 95 1 0 0 0 0
27107 1 0 0 0 0
24101 1 0 0 0 0
24102 1 0 0 0 0
24103 1 0 0 0 0
49131 1 0 0 0 0
49132 1 0 0 0 0
49133 1 0 0 0 0
15 88 1 0 0 0 0
15 89 1 0 0 0 0
15 90 1 0 0 0 0
51134 1 0 0 0 0
51135 1 0 0 0 0
51136 1 0 0 0 0
16 91 1 0 0 0 0
16 92 1 0 0 0 0
16 93 1 0 0 0 0
42120 1 0 0 0 0
42121 1 0 0 0 0
42122 1 0 0 0 0
68154 1 1 0 0 0
71157 1 6 0 0 0
72158 1 0 0 0 0
73159 1 1 0 0 0
74160 1 0 0 0 0
75161 1 6 0 0 0
76162 1 0 0 0 0
70155 1 0 0 0 0
70156 1 0 0 0 0
63150 1 0 0 0 0
66153 1 1 0 0 0
4 81 1 1 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
2 80 1 6 0 0 0
62149 1 1 0 0 0
64151 1 6 0 0 0
65152 1 0 0 0 0
7 83 1 6 0 0 0
58145 1 1 0 0 0
59146 1 0 0 0 0
60147 1 6 0 0 0
61148 1 0 0 0 0
6 82 1 1 0 0 0
56142 1 0 0 0 0
56143 1 0 0 0 0
55141 1 6 0 0 0
57144 1 0 0 0 0
43123 1 0 0 0 0
43124 1 0 0 0 0
44125 1 0 0 0 0
M END
> <DATABASE_ID>
NP0031965
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H86O23/c1-22-40(73-43-37(65)31(59)26(58)20-69-43)36(64)39(67)44(70-22)74-41-35(63)33(61)28(19-55)72-46(41)76-47(68)53-14-12-48(2,3)16-24(53)23-8-9-30-49(4)17-25(57)42(75-45-38(66)34(62)32(60)27(18-54)71-45)50(5,21-56)29(49)10-11-52(30,7)51(23,6)13-15-53/h8,22,24-46,54-67H,9-21H2,1-7H3/t22-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1
> <INCHI_KEY>
VRDCOPNSCZLBLD-JKVIPCSCSA-N
> <FORMULA>
C53H86O23
> <MOLECULAR_WEIGHT>
1091.248
> <EXACT_MASS>
1090.555989029
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
162
> <JCHEM_AVERAGE_POLARIZABILITY>
114.05448765457086
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
0.30
> <JCHEM_LOGP>
-1.6641714519999975
> <ALOGPS_LOGS>
-2.83
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.185358917743097
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75184994137817
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486946078402243
> <JCHEM_POLAR_SURFACE_AREA>
374.13000000000005
> <JCHEM_REFRACTIVITY>
258.9256000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.62e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0031965 (polygalasaponin F)
RDKit 3D
162170 0 0 0 0 0 0 0 0999 V2000
-4.9964 -3.6849 2.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5537 -2.9009 1.4975 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4629 -1.4896 1.7325 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3006 -0.9877 2.7820 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3368 0.4411 2.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0961 1.0637 3.0551 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8567 2.2872 2.1443 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6190 1.8008 0.8166 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8453 2.6903 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2747 3.8265 -0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5958 2.0809 -1.5761 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9974 1.6104 -2.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9932 0.7473 -3.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0517 -0.4658 -3.1979 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5765 -1.4854 -2.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9919 -1.1684 -4.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6365 0.0200 -2.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5854 0.9025 -1.5507 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1475 1.3487 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4008 0.5875 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0051 0.8793 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6707 2.0669 -0.7231 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1242 2.4491 -0.1805 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1280 2.7427 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0677 1.2165 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4140 1.5442 -1.0624 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2792 0.4136 -0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0623 2.8166 -0.4838 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2547 2.6661 0.9322 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6025 2.3983 1.3276 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8854 1.0344 1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2262 0.6516 1.3539 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4316 -0.7674 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2973 -0.7735 -0.6052 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4121 0.7334 2.8744 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7478 0.4255 3.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1041 2.1639 3.3324 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1464 2.2382 4.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7327 2.6370 2.8450 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5933 4.0301 3.1679 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1722 4.0762 -0.7915 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3426 5.1504 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7522 4.6583 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0821 5.8144 -2.6005 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6508 3.6745 -1.0168 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6482 4.8466 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3154 4.4583 -1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3739 3.2290 -0.9334 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9555 3.7075 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5886 2.6511 -1.8687 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0890 2.2842 -3.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 3.7277 -2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0591 3.1894 -2.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7130 3.0306 2.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8887 3.5743 3.8913 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6879 4.4821 4.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 3.7232 4.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0019 2.4224 4.8973 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2049 2.8933 6.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1883 1.5274 4.5174 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2080 0.4027 5.4116 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7543 -1.4989 2.6649 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0468 -2.4790 3.6822 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9697 -2.1585 1.3072 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3196 -2.6621 1.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9900 -3.3281 1.1113 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0771 -3.6802 -0.2894 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8196 -5.0695 -0.5405 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5306 -5.4563 -0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2634 -6.8407 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2965 -7.1705 -1.8067 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1171 -8.5714 -2.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6329 -6.7314 -2.4064 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5940 -6.9145 -3.8302 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9163 -5.2709 -2.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2156 -4.9170 -2.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9134 -4.7503 2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0035 -3.3097 2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6248 -3.5866 3.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8829 -3.0844 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8788 -1.2702 3.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2627 0.3579 2.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7514 2.9252 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4868 1.0516 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6436 2.4813 -2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0183 0.4120 -3.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7050 1.3703 -4.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6652 -1.0645 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 -2.3524 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5687 -1.8514 -2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3207 -2.0342 -4.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6267 -0.4907 -5.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9826 -1.5230 -4.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9764 -0.8480 -2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2332 0.5657 -3.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8867 0.2310 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8303 -0.3174 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 -0.0294 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0405 1.0546 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8862 1.6971 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 3.7282 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1304 2.7099 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5620 2.0033 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5921 0.4705 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2295 0.6750 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2709 1.6674 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5647 0.4373 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0482 2.9367 -0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2813 3.0717 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9265 1.3180 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4293 -1.1454 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6850 -1.4586 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4031 -0.4315 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7370 0.0413 3.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8657 -0.5408 3.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8841 2.8519 2.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0072 1.8471 5.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9343 2.1083 3.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7699 4.0867 4.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9509 4.8222 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8326 6.0858 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4024 5.3936 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6985 3.9096 -2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8107 4.9206 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3050 6.5541 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6088 3.3341 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4939 5.1893 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0197 5.7171 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 4.2805 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 5.3272 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 4.6499 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6391 2.9811 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 3.9070 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3967 -6.4680 -4.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
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44125 1 0
M END
PDB for NP0031965 (polygalasaponin F)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 -4.996 -3.685 2.686 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.554 -2.901 1.498 0.00 0.00 C+0 HETATM 3 O UNK 0 -5.463 -1.490 1.732 0.00 0.00 O+0 HETATM 4 C UNK 0 -6.301 -0.988 2.782 0.00 0.00 C+0 HETATM 5 O UNK 0 -6.337 0.441 2.663 0.00 0.00 O+0 HETATM 6 C UNK 0 -5.096 1.064 3.055 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.857 2.287 2.144 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.619 1.801 0.817 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.845 2.690 -0.180 0.00 0.00 C+0 HETATM 10 O UNK 0 -5.275 3.826 -0.005 0.00 0.00 O+0 HETATM 11 C UNK 0 -4.596 2.081 -1.576 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.997 1.610 -2.041 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.993 0.747 -3.300 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.052 -0.466 -3.198 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.577 -1.485 -2.172 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.992 -1.168 -4.568 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.636 0.020 -2.821 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.585 0.903 -1.551 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.147 1.349 -1.252 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.401 0.588 -0.426 0.00 0.00 C+0 HETATM 21 C UNK 0 0.005 0.879 0.011 0.00 0.00 C+0 HETATM 22 C UNK 0 0.671 2.067 -0.723 0.00 0.00 C+0 HETATM 23 C UNK 0 2.124 2.449 -0.181 0.00 0.00 C+0 HETATM 24 C UNK 0 2.128 2.743 1.341 0.00 0.00 C+0 HETATM 25 C UNK 0 3.068 1.216 -0.411 0.00 0.00 C+0 HETATM 26 C UNK 0 4.414 1.544 -1.062 0.00 0.00 C+0 HETATM 27 O UNK 0 5.279 0.414 -0.913 0.00 0.00 O+0 HETATM 28 C UNK 0 5.062 2.817 -0.484 0.00 0.00 C+0 HETATM 29 O UNK 0 5.255 2.666 0.932 0.00 0.00 O+0 HETATM 30 C UNK 0 6.603 2.398 1.328 0.00 0.00 C+0 HETATM 31 O UNK 0 6.885 1.034 1.016 0.00 0.00 O+0 HETATM 32 C UNK 0 8.226 0.652 1.354 0.00 0.00 C+0 HETATM 33 C UNK 0 8.432 -0.767 0.816 0.00 0.00 C+0 HETATM 34 O UNK 0 8.297 -0.774 -0.605 0.00 0.00 O+0 HETATM 35 C UNK 0 8.412 0.733 2.874 0.00 0.00 C+0 HETATM 36 O UNK 0 9.748 0.426 3.282 0.00 0.00 O+0 HETATM 37 C UNK 0 8.104 2.164 3.332 0.00 0.00 C+0 HETATM 38 O UNK 0 8.146 2.238 4.767 0.00 0.00 O+0 HETATM 39 C UNK 0 6.733 2.637 2.845 0.00 0.00 C+0 HETATM 40 O UNK 0 6.593 4.030 3.168 0.00 0.00 O+0 HETATM 41 C UNK 0 4.172 4.076 -0.792 0.00 0.00 C+0 HETATM 42 C UNK 0 4.343 5.150 0.306 0.00 0.00 C+0 HETATM 43 C UNK 0 4.752 4.658 -2.127 0.00 0.00 C+0 HETATM 44 O UNK 0 4.082 5.814 -2.600 0.00 0.00 O+0 HETATM 45 C UNK 0 2.651 3.675 -1.017 0.00 0.00 C+0 HETATM 46 C UNK 0 1.648 4.847 -0.942 0.00 0.00 C+0 HETATM 47 C UNK 0 0.315 4.458 -1.582 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.374 3.229 -0.933 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.956 3.708 0.434 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.589 2.651 -1.869 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.089 2.284 -3.300 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.701 3.728 -2.044 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.059 3.189 -2.511 0.00 0.00 C+0 HETATM 54 O UNK 0 -3.713 3.031 2.578 0.00 0.00 O+0 HETATM 55 C UNK 0 -3.889 3.574 3.891 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.688 4.482 4.176 0.00 0.00 C+0 HETATM 57 O UNK 0 -1.480 3.723 4.198 0.00 0.00 O+0 HETATM 58 C UNK 0 -4.002 2.422 4.897 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.205 2.893 6.234 0.00 0.00 O+0 HETATM 60 C UNK 0 -5.188 1.527 4.517 0.00 0.00 C+0 HETATM 61 O UNK 0 -5.208 0.403 5.412 0.00 0.00 O+0 HETATM 62 C UNK 0 -7.754 -1.499 2.665 0.00 0.00 C+0 HETATM 63 O UNK 0 -8.047 -2.479 3.682 0.00 0.00 O+0 HETATM 64 C UNK 0 -7.970 -2.159 1.307 0.00 0.00 C+0 HETATM 65 O UNK 0 -9.320 -2.662 1.242 0.00 0.00 O+0 HETATM 66 C UNK 0 -6.990 -3.328 1.111 0.00 0.00 C+0 HETATM 67 O UNK 0 -7.077 -3.680 -0.289 0.00 0.00 O+0 HETATM 68 C UNK 0 -6.820 -5.069 -0.541 0.00 0.00 C+0 HETATM 69 O UNK 0 -5.531 -5.456 -0.077 0.00 0.00 O+0 HETATM 70 C UNK 0 -5.263 -6.841 -0.315 0.00 0.00 C+0 HETATM 71 C UNK 0 -5.297 -7.170 -1.807 0.00 0.00 C+0 HETATM 72 O UNK 0 -5.117 -8.571 -2.012 0.00 0.00 O+0 HETATM 73 C UNK 0 -6.633 -6.731 -2.406 0.00 0.00 C+0 HETATM 74 O UNK 0 -6.594 -6.915 -3.830 0.00 0.00 O+0 HETATM 75 C UNK 0 -6.916 -5.271 -2.065 0.00 0.00 C+0 HETATM 76 O UNK 0 -8.216 -4.917 -2.565 0.00 0.00 O+0 HETATM 77 H UNK 0 -4.913 -4.750 2.452 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.003 -3.310 2.956 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.625 -3.587 3.575 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.883 -3.084 0.651 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.879 -1.270 3.751 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.263 0.358 2.938 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.751 2.925 2.152 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.487 1.052 -1.232 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.644 2.481 -2.215 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.018 0.412 -3.503 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.705 1.370 -4.156 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.665 -1.065 -1.167 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.910 -2.352 -2.104 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.569 -1.851 -2.459 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.321 -2.034 -4.540 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.627 -0.491 -5.348 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.983 -1.523 -4.875 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.976 -0.848 -2.686 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.233 0.566 -3.677 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.887 0.231 -0.735 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.830 -0.317 0.003 0.00 0.00 H+0 HETATM 98 H UNK 0 0.599 -0.029 -0.134 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.041 1.055 1.090 0.00 0.00 H+0 HETATM 100 H UNK 0 0.886 1.697 -1.735 0.00 0.00 H+0 HETATM 101 H UNK 0 1.741 3.728 1.596 0.00 0.00 H+0 HETATM 102 H UNK 0 3.130 2.710 1.768 0.00 0.00 H+0 HETATM 103 H UNK 0 1.562 2.003 1.912 0.00 0.00 H+0 HETATM 104 H UNK 0 2.592 0.471 -1.060 0.00 0.00 H+0 HETATM 105 H UNK 0 3.229 0.675 0.532 0.00 0.00 H+0 HETATM 106 H UNK 0 4.271 1.667 -2.142 0.00 0.00 H+0 HETATM 107 H UNK 0 5.565 0.437 0.025 0.00 0.00 H+0 HETATM 108 H UNK 0 6.048 2.937 -0.952 0.00 0.00 H+0 HETATM 109 H UNK 0 7.281 3.072 0.788 0.00 0.00 H+0 HETATM 110 H UNK 0 8.927 1.318 0.833 0.00 0.00 H+0 HETATM 111 H UNK 0 9.429 -1.145 1.055 0.00 0.00 H+0 HETATM 112 H UNK 0 7.685 -1.459 1.220 0.00 0.00 H+0 HETATM 113 H UNK 0 7.403 -0.432 -0.815 0.00 0.00 H+0 HETATM 114 H UNK 0 7.737 0.041 3.393 0.00 0.00 H+0 HETATM 115 H UNK 0 9.866 -0.541 3.240 0.00 0.00 H+0 HETATM 116 H UNK 0 8.884 2.852 2.981 0.00 0.00 H+0 HETATM 117 H UNK 0 9.007 1.847 5.018 0.00 0.00 H+0 HETATM 118 H UNK 0 5.934 2.108 3.380 0.00 0.00 H+0 HETATM 119 H UNK 0 6.770 4.087 4.128 0.00 0.00 H+0 HETATM 120 H UNK 0 3.951 4.822 1.272 0.00 0.00 H+0 HETATM 121 H UNK 0 3.833 6.086 0.057 0.00 0.00 H+0 HETATM 122 H UNK 0 5.402 5.394 0.447 0.00 0.00 H+0 HETATM 123 H UNK 0 4.699 3.910 -2.925 0.00 0.00 H+0 HETATM 124 H UNK 0 5.811 4.921 -2.010 0.00 0.00 H+0 HETATM 125 H UNK 0 4.305 6.554 -2.010 0.00 0.00 H+0 HETATM 126 H UNK 0 2.609 3.334 -2.064 0.00 0.00 H+0 HETATM 127 H UNK 0 1.494 5.189 0.085 0.00 0.00 H+0 HETATM 128 H UNK 0 2.020 5.717 -1.488 0.00 0.00 H+0 HETATM 129 H UNK 0 0.529 4.281 -2.638 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.354 5.327 -1.559 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.504 4.650 0.338 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.639 2.981 0.878 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.188 3.907 1.176 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.540 3.096 -3.780 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.915 2.079 -3.984 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.452 1.394 -3.311 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.880 4.269 -1.113 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.367 4.491 -2.760 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.978 2.828 -3.541 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.765 4.030 -2.550 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.790 4.201 3.912 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.584 5.242 3.394 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.791 4.989 5.140 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.415 3.308 3.316 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.095 1.804 4.900 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.332 3.181 6.563 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.136 2.054 4.685 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.174 0.789 6.309 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.474 -0.688 2.822 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.951 -2.789 3.471 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.868 -1.420 0.502 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.408 -3.062 0.358 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.323 -4.193 1.700 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.600 -5.650 -0.031 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.977 -7.456 0.246 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.273 -7.070 0.094 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.476 -6.655 -2.321 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.290 -8.715 -2.965 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.444 -7.377 -2.047 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.397 -6.468 -4.168 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.198 -4.625 -2.585 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.342 -3.983 -2.306 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 3 66 1 80 CONECT 3 4 2 CONECT 4 62 3 5 81 CONECT 5 4 6 CONECT 6 7 60 5 82 CONECT 7 6 54 8 83 CONECT 8 9 7 CONECT 9 11 8 10 CONECT 10 9 CONECT 11 9 53 18 12 CONECT 12 11 13 84 85 CONECT 13 12 14 86 87 CONECT 14 15 16 13 17 CONECT 15 14 88 89 90 CONECT 16 14 91 92 93 CONECT 17 18 14 94 95 CONECT 18 19 11 17 96 CONECT 19 20 50 18 CONECT 20 19 21 97 CONECT 21 22 20 98 99 CONECT 22 23 48 21 100 CONECT 23 24 22 25 45 CONECT 24 23 101 102 103 CONECT 25 26 23 104 105 CONECT 26 28 25 27 106 CONECT 27 26 107 CONECT 28 26 41 29 108 CONECT 29 28 30 CONECT 30 31 39 29 109 CONECT 31 30 32 CONECT 32 35 31 33 110 CONECT 33 34 32 111 112 CONECT 34 33 113 CONECT 35 36 37 32 114 CONECT 36 35 115 CONECT 37 38 39 35 116 CONECT 38 37 117 CONECT 39 40 30 37 118 CONECT 40 39 119 CONECT 41 42 28 45 43 CONECT 42 41 120 121 122 CONECT 43 41 44 123 124 CONECT 44 43 125 CONECT 45 46 41 23 126 CONECT 46 45 47 127 128 CONECT 47 46 48 129 130 CONECT 48 49 47 22 50 CONECT 49 48 131 132 133 CONECT 50 51 48 19 52 CONECT 51 50 134 135 136 CONECT 52 50 53 137 138 CONECT 53 52 11 139 140 CONECT 54 55 7 CONECT 55 58 54 56 141 CONECT 56 57 55 142 143 CONECT 57 56 144 CONECT 58 60 55 59 145 CONECT 59 58 146 CONECT 60 6 58 61 147 CONECT 61 60 148 CONECT 62 64 4 63 149 CONECT 63 62 150 CONECT 64 66 62 65 151 CONECT 65 64 152 CONECT 66 64 2 67 153 CONECT 67 68 66 CONECT 68 75 69 67 154 CONECT 69 70 68 CONECT 70 71 69 155 156 CONECT 71 73 70 72 157 CONECT 72 71 158 CONECT 73 75 71 74 159 CONECT 74 73 160 CONECT 75 68 73 76 161 CONECT 76 75 162 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 4 CONECT 82 6 CONECT 83 7 CONECT 84 12 CONECT 85 12 CONECT 86 13 CONECT 87 13 CONECT 88 15 CONECT 89 15 CONECT 90 15 CONECT 91 16 CONECT 92 16 CONECT 93 16 CONECT 94 17 CONECT 95 17 CONECT 96 18 CONECT 97 20 CONECT 98 21 CONECT 99 21 CONECT 100 22 CONECT 101 24 CONECT 102 24 CONECT 103 24 CONECT 104 25 CONECT 105 25 CONECT 106 26 CONECT 107 27 CONECT 108 28 CONECT 109 30 CONECT 110 32 CONECT 111 33 CONECT 112 33 CONECT 113 34 CONECT 114 35 CONECT 115 36 CONECT 116 37 CONECT 117 38 CONECT 118 39 CONECT 119 40 CONECT 120 42 CONECT 121 42 CONECT 122 42 CONECT 123 43 CONECT 124 43 CONECT 125 44 CONECT 126 45 CONECT 127 46 CONECT 128 46 CONECT 129 47 CONECT 130 47 CONECT 131 49 CONECT 132 49 CONECT 133 49 CONECT 134 51 CONECT 135 51 CONECT 136 51 CONECT 137 52 CONECT 138 52 CONECT 139 53 CONECT 140 53 CONECT 141 55 CONECT 142 56 CONECT 143 56 CONECT 144 57 CONECT 145 58 CONECT 146 59 CONECT 147 60 CONECT 148 61 CONECT 149 62 CONECT 150 63 CONECT 151 64 CONECT 152 65 CONECT 153 66 CONECT 154 68 CONECT 155 70 CONECT 156 70 CONECT 157 71 CONECT 158 72 CONECT 159 73 CONECT 160 74 CONECT 161 75 CONECT 162 76 MASTER 0 0 0 0 0 0 0 0 162 0 340 0 END SMILES for NP0031965 (polygalasaponin F)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0031965 (polygalasaponin F)InChI=1S/C53H86O23/c1-22-40(73-43-37(65)31(59)26(58)20-69-43)36(64)39(67)44(70-22)74-41-35(63)33(61)28(19-55)72-46(41)76-47(68)53-14-12-48(2,3)16-24(53)23-8-9-30-49(4)17-25(57)42(75-45-38(66)34(62)32(60)27(18-54)71-45)50(5,21-56)29(49)10-11-52(30,7)51(23,6)13-15-53/h8,22,24-46,54-67H,9-21H2,1-7H3/t22-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1 3D Structure for NP0031965 (polygalasaponin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H86O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1091.2480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1090.55599 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H86O23/c1-22-40(73-43-37(65)31(59)26(58)20-69-43)36(64)39(67)44(70-22)74-41-35(63)33(61)28(19-55)72-46(41)76-47(68)53-14-12-48(2,3)16-24(53)23-8-9-30-49(4)17-25(57)42(75-45-38(66)34(62)32(60)27(18-54)71-45)50(5,21-56)29(49)10-11-52(30,7)51(23,6)13-15-53/h8,22,24-46,54-67H,9-21H2,1-7H3/t22-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VRDCOPNSCZLBLD-JKVIPCSCSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9804218 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11629473 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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