Showing NP-Card for 15-hydroxy-pseudoprotodioscin (NP0038397)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:05:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:11:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0038397 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 15-hydroxy-pseudoprotodioscin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 15-hydroxy-pseudoprotodioscin is found in Smilax china. 15-hydroxy-pseudoprotodioscin was first documented in 2009 (Huang, H.-L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0038397 (15-hydroxy-pseudoprotodioscin)
Mrv1652306202123063D
155163 0 0 0 0 999 V2000
2.9178 -3.0064 5.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9016 -2.1058 5.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8463 -2.4184 4.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4205 -3.7799 3.9888 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3591 -3.8395 2.6632 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5009 -3.8175 1.3850 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3253 -2.5418 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 -4.0268 0.1526 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4015 -3.9945 -1.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2703 -4.5408 -2.1665 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2917 -5.9633 -2.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8757 -6.5988 -3.2082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9244 -8.1035 -2.9243 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6393 -8.3351 -1.7067 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 -6.2927 -4.4631 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6304 -6.8917 -5.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0207 -4.7783 -4.6594 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8845 -4.4931 -5.7729 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5379 -4.0881 -3.3984 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4586 -2.6600 -3.5839 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0279 -1.3444 4.1176 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5568 -0.2315 4.8590 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8926 0.9421 3.9333 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1982 1.8595 3.9046 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1290 1.5700 4.5889 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9325 2.6243 3.7864 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0963 3.8141 3.3074 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4437 3.5833 1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9330 2.7676 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1533 2.5660 -0.2416 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0265 1.0864 -0.6201 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3953 0.9474 -1.8941 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0316 0.8633 -1.8034 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3914 -0.4764 -2.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7712 -0.6825 -2.5100 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8425 -0.9965 -4.0109 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1488 -2.2145 -4.2781 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7085 0.4685 -2.1005 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7446 0.4588 -0.6585 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7574 1.2865 -0.0846 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1956 2.5479 0.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2402 2.4656 1.3606 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7437 3.8833 1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8454 1.8290 2.6202 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8642 1.6418 3.6508 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4173 0.4519 2.2696 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1007 -0.0830 3.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4019 0.5512 1.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5850 1.2343 1.5537 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2083 1.8095 -2.6695 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7562 1.9864 -3.9868 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6710 1.9045 -2.7398 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3057 3.2370 -2.3227 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7358 4.0220 -3.3799 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5071 3.4651 -3.7916 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1741 4.2093 -4.8235 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4568 4.0904 -6.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 5.6526 -4.3517 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4174 5.6174 -3.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1770 6.3358 -3.8111 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7236 6.6711 -4.8739 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 5.4369 -2.8037 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8133 6.0243 -2.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4147 0.4650 -0.7078 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1250 0.5808 0.6425 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2698 2.0302 1.1859 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2931 2.7662 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8648 2.0904 2.6686 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6516 0.8583 3.1571 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8112 -0.2064 3.8669 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9644 0.3393 5.0363 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8932 0.6975 6.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 -0.6491 5.5414 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6984 -4.0623 5.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9138 -2.8019 5.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9477 -2.8618 6.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 -4.4544 3.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2357 -4.1891 4.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9219 -4.7831 2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1134 -3.0438 2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2109 -4.6545 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6850 -1.6550 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0687 -2.4657 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 -2.5301 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 -3.2342 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9135 -4.9914 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 -4.1416 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9083 -6.2399 -3.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4265 -8.6520 -3.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0823 -8.5131 -2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2427 -7.7222 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9639 -6.6940 -4.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1750 -6.4720 -6.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9635 -4.3926 -4.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9894 -3.5201 -5.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 -4.3195 -3.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 -2.2657 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1985 0.0545 5.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0779 0.6033 2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9934 1.3413 3.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7712 2.0952 5.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6125 3.0545 4.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3365 4.0633 4.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7338 4.7029 3.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5098 4.1156 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6390 3.1180 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1495 2.9989 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4592 0.5410 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3477 1.0598 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0637 -1.5874 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3738 -0.2216 -4.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8786 -1.1278 -4.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2129 -2.0544 -4.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7179 0.2416 -2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5436 1.5043 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3762 1.8785 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3336 4.3190 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9658 3.9050 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5674 4.5329 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6424 2.4575 3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6897 2.5217 4.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6057 -0.2455 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4493 -0.0308 4.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7154 -0.4557 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8005 0.8182 2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 2.6407 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6314 2.9222 -4.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3270 1.7204 -3.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4592 4.0379 -4.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1461 3.7135 -4.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3369 3.0344 -6.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5478 4.5187 -6.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0285 4.5844 -6.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 6.2389 -5.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3382 4.7546 -2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4419 7.2794 -3.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5222 7.0158 -4.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0459 5.3804 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2172 5.4114 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9983 0.9301 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3263 -0.5896 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5451 -0.0108 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1041 0.0999 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4231 3.8108 0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 2.7877 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2752 2.2810 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6402 2.8725 2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2237 0.4045 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4193 1.2071 3.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1696 -0.7089 3.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 -0.9787 4.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4316 -0.1883 6.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6359 1.4537 5.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 1.0982 7.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7297 -0.5262 6.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
66 67 1 6 0 0 0
64 31 1 0 0 0 0
71 25 1 0 0 0 0
38 35 1 0 0 0 0
35 34 1 0 0 0 0
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25 23 1 0 0 0 0
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73 71 1 0 0 0 0
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31 32 1 0 0 0 0
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36 37 1 0 0 0 0
52 53 1 0 0 0 0
22 21 1 0 0 0 0
21 3 1 0 0 0 0
3 2 2 0 0 0 0
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3 4 1 0 0 0 0
60 61 1 0 0 0 0
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62 60 1 0 0 0 0
6 8 1 0 0 0 0
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64 65 1 0 0 0 0
31 30 1 0 0 0 0
10 19 1 0 0 0 0
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17 15 1 0 0 0 0
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12 11 1 0 0 0 0
11 10 1 0 0 0 0
17 18 1 0 0 0 0
15 16 1 0 0 0 0
30 29 1 0 0 0 0
13 14 1 0 0 0 0
66 65 1 0 0 0 0
19 20 1 0 0 0 0
10 9 1 0 0 0 0
66 29 1 0 0 0 0
66 68 1 0 0 0 0
29 28 2 0 0 0 0
28 27 1 0 0 0 0
27 26 1 0 0 0 0
68 26 1 0 0 0 0
68 69 1 0 0 0 0
26 25 1 0 0 0 0
71 70 1 0 0 0 0
70 69 1 0 0 0 0
48 46 1 0 0 0 0
46 44 1 0 0 0 0
44 42 1 0 0 0 0
42 41 1 0 0 0 0
41 40 1 0 0 0 0
40 48 1 0 0 0 0
40 39 1 0 0 0 0
42 43 1 0 0 0 0
44 45 1 0 0 0 0
46 47 1 0 0 0 0
62 63 1 0 0 0 0
35 36 1 0 0 0 0
12 13 1 0 0 0 0
48 49 1 0 0 0 0
63139 1 0 0 0 0
62138 1 1 0 0 0
56130 1 6 0 0 0
57131 1 0 0 0 0
57132 1 0 0 0 0
57133 1 0 0 0 0
54129 1 6 0 0 0
58134 1 6 0 0 0
59135 1 0 0 0 0
60136 1 1 0 0 0
61137 1 0 0 0 0
33109 1 1 0 0 0
38114 1 6 0 0 0
50126 1 1 0 0 0
51127 1 0 0 0 0
52128 1 6 0 0 0
36111 1 0 0 0 0
36112 1 0 0 0 0
35110 1 1 0 0 0
37113 1 0 0 0 0
64140 1 0 0 0 0
64141 1 0 0 0 0
31108 1 1 0 0 0
30106 1 0 0 0 0
30107 1 0 0 0 0
65142 1 0 0 0 0
65143 1 0 0 0 0
28105 1 0 0 0 0
27103 1 0 0 0 0
27104 1 0 0 0 0
68147 1 6 0 0 0
26102 1 1 0 0 0
70150 1 0 0 0 0
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69148 1 0 0 0 0
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46122 1 6 0 0 0
47123 1 0 0 0 0
M END
3D MOL for NP0038397 (15-hydroxy-pseudoprotodioscin)
RDKit 3D
155163 0 0 0 0 0 0 0 0999 V2000
2.9178 -3.0064 5.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9016 -2.1058 5.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8463 -2.4184 4.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4205 -3.7799 3.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3591 -3.8395 2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5009 -3.8175 1.3850 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3253 -2.5418 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 -4.0268 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4015 -3.9945 -1.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2703 -4.5408 -2.1665 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2917 -5.9633 -2.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8757 -6.5988 -3.2082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9244 -8.1035 -2.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6393 -8.3351 -1.7067 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 -6.2927 -4.4631 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6304 -6.8917 -5.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0207 -4.7783 -4.6594 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8845 -4.4931 -5.7729 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5379 -4.0881 -3.3984 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4586 -2.6600 -3.5839 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0279 -1.3444 4.1176 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5568 -0.2315 4.8590 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8926 0.9421 3.9333 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1982 1.8595 3.9046 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1290 1.5700 4.5889 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9325 2.6243 3.7864 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0963 3.8141 3.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4437 3.5833 1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9330 2.7676 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1533 2.5660 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0265 1.0864 -0.6201 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3953 0.9474 -1.8941 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0316 0.8633 -1.8034 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.7712 -0.6825 -2.5100 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8425 -0.9965 -4.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1488 -2.2145 -4.2781 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7085 0.4685 -2.1005 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7446 0.4588 -0.6585 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7574 1.2865 -0.0846 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1956 2.5479 0.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2402 2.4656 1.3606 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7437 3.8833 1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8454 1.8290 2.6202 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8642 1.6418 3.6508 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4173 0.4519 2.2696 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1007 -0.0830 3.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4019 0.5512 1.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5850 1.2343 1.5537 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2083 1.8095 -2.6695 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7562 1.9864 -3.9868 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6710 1.9045 -2.7398 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3057 3.2370 -2.3227 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7358 4.0220 -3.3799 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5071 3.4651 -3.7916 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1741 4.2093 -4.8235 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4568 4.0904 -6.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 5.6526 -4.3517 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4174 5.6174 -3.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1770 6.3358 -3.8111 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7236 6.6711 -4.8739 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 5.4369 -2.8037 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8133 6.0243 -2.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4147 0.4650 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1250 0.5808 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2698 2.0302 1.1859 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2931 2.7662 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8648 2.0904 2.6686 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6516 0.8583 3.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8112 -0.2064 3.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9644 0.3393 5.0363 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8932 0.6975 6.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 -0.6491 5.5414 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6984 -4.0623 5.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9138 -2.8019 5.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9477 -2.8618 6.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 -4.4544 3.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2109 -4.6545 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6850 -1.6550 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0687 -2.4657 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 -2.5301 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 -3.2342 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9135 -4.9914 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 -4.1416 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4265 -8.6520 -3.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0823 -8.5131 -2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2427 -7.7222 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9639 -6.6940 -4.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9894 -3.5201 -5.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 -4.3195 -3.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 -2.2657 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1985 0.0545 5.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0779 0.6033 2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9934 1.3413 3.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7712 2.0952 5.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6125 3.0545 4.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3365 4.0633 4.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7338 4.7029 3.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5098 4.1156 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6390 3.1180 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1495 2.9989 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4592 0.5410 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3477 1.0598 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0637 -1.5874 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3738 -0.2216 -4.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8786 -1.1278 -4.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2129 -2.0544 -4.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7179 0.2416 -2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5436 1.5043 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3762 1.8785 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3336 4.3190 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9658 3.9050 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5674 4.5329 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6424 2.4575 3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6897 2.5217 4.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6057 -0.2455 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4493 -0.0308 4.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7154 -0.4557 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8005 0.8182 2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 2.6407 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6314 2.9222 -4.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3270 1.7204 -3.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4592 4.0379 -4.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1461 3.7135 -4.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3369 3.0344 -6.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5478 4.5187 -6.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0285 4.5844 -6.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 6.2389 -5.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3382 4.7546 -2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4419 7.2794 -3.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5222 7.0158 -4.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0459 5.3804 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2172 5.4114 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9983 0.9301 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3263 -0.5896 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5451 -0.0108 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1041 0.0999 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4231 3.8108 0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 2.7877 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2752 2.2810 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6402 2.8725 2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2237 0.4045 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4193 1.2071 3.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1696 -0.7089 3.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 -0.9787 4.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4316 -0.1883 6.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6359 1.4537 5.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 1.0982 7.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7297 -0.5262 6.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
66 67 1 6
64 31 1 0
71 25 1 0
38 35 1 0
35 34 1 0
34 33 1 0
25 23 1 0
23 22 1 0
73 71 1 0
50 51 1 0
71 72 1 1
31 32 1 0
73 22 1 0
38 39 1 0
56 57 1 0
36 37 1 0
52 53 1 0
22 21 1 0
21 3 1 0
3 2 2 0
2 73 1 0
58 59 1 0
2 1 1 0
33 32 1 0
3 4 1 0
60 61 1 0
4 5 1 0
5 6 1 0
62 60 1 0
6 8 1 0
60 58 1 0
8 9 1 0
58 56 1 0
6 7 1 0
56 55 1 0
23 24 1 0
55 54 1 0
54 62 1 0
54 53 1 0
33 52 1 0
52 50 1 0
50 38 1 0
64 65 1 0
31 30 1 0
10 19 1 0
19 17 1 0
17 15 1 0
15 12 1 0
12 11 1 0
11 10 1 0
17 18 1 0
15 16 1 0
30 29 1 0
13 14 1 0
66 65 1 0
19 20 1 0
10 9 1 0
66 29 1 0
66 68 1 0
29 28 2 0
28 27 1 0
27 26 1 0
68 26 1 0
68 69 1 0
26 25 1 0
71 70 1 0
70 69 1 0
48 46 1 0
46 44 1 0
44 42 1 0
42 41 1 0
41 40 1 0
40 48 1 0
40 39 1 0
42 43 1 0
44 45 1 0
46 47 1 0
62 63 1 0
35 36 1 0
12 13 1 0
48 49 1 0
63139 1 0
62138 1 1
56130 1 6
57131 1 0
57132 1 0
57133 1 0
54129 1 6
58134 1 6
59135 1 0
60136 1 1
61137 1 0
33109 1 1
38114 1 6
50126 1 1
51127 1 0
52128 1 6
36111 1 0
36112 1 0
35110 1 1
37113 1 0
64140 1 0
64141 1 0
31108 1 1
30106 1 0
30107 1 0
65142 1 0
65143 1 0
28105 1 0
27103 1 0
27104 1 0
68147 1 6
26102 1 1
70150 1 0
70151 1 0
69148 1 0
69149 1 0
67144 1 0
67145 1 0
67146 1 0
25101 1 1
23 99 1 6
72152 1 0
72153 1 0
72154 1 0
73155 1 1
22 98 1 1
1 74 1 0
1 75 1 0
1 76 1 0
4 77 1 0
4 78 1 0
5 79 1 0
5 80 1 0
6 81 1 1
8 85 1 0
8 86 1 0
7 82 1 0
7 83 1 0
7 84 1 0
24100 1 0
16 93 1 0
10 87 1 6
15 92 1 1
17 94 1 6
18 95 1 0
19 96 1 1
13 89 1 0
13 90 1 0
12 88 1 6
14 91 1 0
20 97 1 0
49125 1 0
48124 1 6
42116 1 6
43117 1 0
43118 1 0
43119 1 0
40115 1 6
44120 1 1
45121 1 0
46122 1 6
47123 1 0
M END
3D SDF for NP0038397 (15-hydroxy-pseudoprotodioscin)
Mrv1652306202123063D
155163 0 0 0 0 999 V2000
2.9178 -3.0064 5.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9016 -2.1058 5.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8463 -2.4184 4.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4205 -3.7799 3.9888 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3591 -3.8395 2.6632 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5009 -3.8175 1.3850 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3253 -2.5418 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 -4.0268 0.1526 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4015 -3.9945 -1.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2703 -4.5408 -2.1665 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2917 -5.9633 -2.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8757 -6.5988 -3.2082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9244 -8.1035 -2.9243 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6393 -8.3351 -1.7067 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 -6.2927 -4.4631 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6304 -6.8917 -5.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0207 -4.7783 -4.6594 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8845 -4.4931 -5.7729 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5379 -4.0881 -3.3984 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4586 -2.6600 -3.5839 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0279 -1.3444 4.1176 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5568 -0.2315 4.8590 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8926 0.9421 3.9333 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1982 1.8595 3.9046 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1290 1.5700 4.5889 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9325 2.6243 3.7864 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0963 3.8141 3.3074 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4437 3.5833 1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9330 2.7676 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1533 2.5660 -0.2416 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0265 1.0864 -0.6201 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3953 0.9474 -1.8941 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0316 0.8633 -1.8034 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3914 -0.4764 -2.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7712 -0.6825 -2.5100 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8425 -0.9965 -4.0109 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1488 -2.2145 -4.2781 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7085 0.4685 -2.1005 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7446 0.4588 -0.6585 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7574 1.2865 -0.0846 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1956 2.5479 0.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2402 2.4656 1.3606 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7437 3.8833 1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8454 1.8290 2.6202 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8642 1.6418 3.6508 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4173 0.4519 2.2696 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1007 -0.0830 3.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4019 0.5512 1.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5850 1.2343 1.5537 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2083 1.8095 -2.6695 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7562 1.9864 -3.9868 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6710 1.9045 -2.7398 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3057 3.2370 -2.3227 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7358 4.0220 -3.3799 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5071 3.4651 -3.7916 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1741 4.2093 -4.8235 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4568 4.0904 -6.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 5.6526 -4.3517 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4174 5.6174 -3.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1770 6.3358 -3.8111 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7236 6.6711 -4.8739 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 5.4369 -2.8037 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8133 6.0243 -2.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4147 0.4650 -0.7078 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1250 0.5808 0.6425 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2698 2.0302 1.1859 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2931 2.7662 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8648 2.0904 2.6686 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6516 0.8583 3.1571 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8112 -0.2064 3.8669 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9644 0.3393 5.0363 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8932 0.6975 6.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 -0.6491 5.5414 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6984 -4.0623 5.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9138 -2.8019 5.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9477 -2.8618 6.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 -4.4544 3.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2357 -4.1891 4.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9219 -4.7831 2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1134 -3.0438 2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2109 -4.6545 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6850 -1.6550 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0687 -2.4657 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 -2.5301 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 -3.2342 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9135 -4.9914 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 -4.1416 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9083 -6.2399 -3.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4265 -8.6520 -3.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0823 -8.5131 -2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2427 -7.7222 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9639 -6.6940 -4.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1750 -6.4720 -6.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9635 -4.3926 -4.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9894 -3.5201 -5.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 -4.3195 -3.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 -2.2657 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1985 0.0545 5.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0779 0.6033 2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9934 1.3413 3.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7712 2.0952 5.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6125 3.0545 4.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3365 4.0633 4.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7338 4.7029 3.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5098 4.1156 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6390 3.1180 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1495 2.9989 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4592 0.5410 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3477 1.0598 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0637 -1.5874 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2129 -2.0544 -4.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7179 0.2416 -2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5436 1.5043 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3762 1.8785 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3336 4.3190 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9658 3.9050 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5674 4.5329 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6424 2.4575 3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6897 2.5217 4.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7154 -0.4557 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8005 0.8182 2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 2.6407 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6314 2.9222 -4.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3270 1.7204 -3.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4592 4.0379 -4.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1461 3.7135 -4.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3369 3.0344 -6.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5478 4.5187 -6.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0285 4.5844 -6.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 6.2389 -5.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3382 4.7546 -2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4419 7.2794 -3.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5222 7.0158 -4.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0459 5.3804 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2172 5.4114 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9983 0.9301 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3263 -0.5896 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5451 -0.0108 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1041 0.0999 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4231 3.8108 0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 2.7877 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2752 2.2810 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6402 2.8725 2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2237 0.4045 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4193 1.2071 3.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1696 -0.7089 3.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 -0.9787 4.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4316 -0.1883 6.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6359 1.4537 5.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 1.0982 7.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7297 -0.5262 6.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
66 67 1 6 0 0 0
64 31 1 0 0 0 0
71 25 1 0 0 0 0
38 35 1 0 0 0 0
35 34 1 0 0 0 0
34 33 1 0 0 0 0
25 23 1 0 0 0 0
23 22 1 0 0 0 0
73 71 1 0 0 0 0
50 51 1 0 0 0 0
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31 32 1 0 0 0 0
73 22 1 0 0 0 0
38 39 1 0 0 0 0
56 57 1 0 0 0 0
36 37 1 0 0 0 0
52 53 1 0 0 0 0
22 21 1 0 0 0 0
21 3 1 0 0 0 0
3 2 2 0 0 0 0
2 73 1 0 0 0 0
58 59 1 0 0 0 0
2 1 1 0 0 0 0
33 32 1 0 0 0 0
3 4 1 0 0 0 0
60 61 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
62 60 1 0 0 0 0
6 8 1 0 0 0 0
60 58 1 0 0 0 0
8 9 1 0 0 0 0
58 56 1 0 0 0 0
6 7 1 0 0 0 0
56 55 1 0 0 0 0
23 24 1 0 0 0 0
55 54 1 0 0 0 0
54 62 1 0 0 0 0
54 53 1 0 0 0 0
33 52 1 0 0 0 0
52 50 1 0 0 0 0
50 38 1 0 0 0 0
64 65 1 0 0 0 0
31 30 1 0 0 0 0
10 19 1 0 0 0 0
19 17 1 0 0 0 0
17 15 1 0 0 0 0
15 12 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
17 18 1 0 0 0 0
15 16 1 0 0 0 0
30 29 1 0 0 0 0
13 14 1 0 0 0 0
66 65 1 0 0 0 0
19 20 1 0 0 0 0
10 9 1 0 0 0 0
66 29 1 0 0 0 0
66 68 1 0 0 0 0
29 28 2 0 0 0 0
28 27 1 0 0 0 0
27 26 1 0 0 0 0
68 26 1 0 0 0 0
68 69 1 0 0 0 0
26 25 1 0 0 0 0
71 70 1 0 0 0 0
70 69 1 0 0 0 0
48 46 1 0 0 0 0
46 44 1 0 0 0 0
44 42 1 0 0 0 0
42 41 1 0 0 0 0
41 40 1 0 0 0 0
40 48 1 0 0 0 0
40 39 1 0 0 0 0
42 43 1 0 0 0 0
44 45 1 0 0 0 0
46 47 1 0 0 0 0
62 63 1 0 0 0 0
35 36 1 0 0 0 0
12 13 1 0 0 0 0
48 49 1 0 0 0 0
63139 1 0 0 0 0
62138 1 1 0 0 0
56130 1 6 0 0 0
57131 1 0 0 0 0
57132 1 0 0 0 0
57133 1 0 0 0 0
54129 1 6 0 0 0
58134 1 6 0 0 0
59135 1 0 0 0 0
60136 1 1 0 0 0
61137 1 0 0 0 0
33109 1 1 0 0 0
38114 1 6 0 0 0
50126 1 1 0 0 0
51127 1 0 0 0 0
52128 1 6 0 0 0
36111 1 0 0 0 0
36112 1 0 0 0 0
35110 1 1 0 0 0
37113 1 0 0 0 0
64140 1 0 0 0 0
64141 1 0 0 0 0
31108 1 1 0 0 0
30106 1 0 0 0 0
30107 1 0 0 0 0
65142 1 0 0 0 0
65143 1 0 0 0 0
28105 1 0 0 0 0
27103 1 0 0 0 0
27104 1 0 0 0 0
68147 1 6 0 0 0
26102 1 1 0 0 0
70150 1 0 0 0 0
70151 1 0 0 0 0
69148 1 0 0 0 0
69149 1 0 0 0 0
67144 1 0 0 0 0
67145 1 0 0 0 0
67146 1 0 0 0 0
25101 1 1 0 0 0
23 99 1 6 0 0 0
72152 1 0 0 0 0
72153 1 0 0 0 0
72154 1 0 0 0 0
73155 1 1 0 0 0
22 98 1 1 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
4 77 1 0 0 0 0
4 78 1 0 0 0 0
5 79 1 0 0 0 0
5 80 1 0 0 0 0
6 81 1 1 0 0 0
8 85 1 0 0 0 0
8 86 1 0 0 0 0
7 82 1 0 0 0 0
7 83 1 0 0 0 0
7 84 1 0 0 0 0
24100 1 0 0 0 0
16 93 1 0 0 0 0
10 87 1 6 0 0 0
15 92 1 1 0 0 0
17 94 1 6 0 0 0
18 95 1 0 0 0 0
19 96 1 1 0 0 0
13 89 1 0 0 0 0
13 90 1 0 0 0 0
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14 91 1 0 0 0 0
20 97 1 0 0 0 0
49125 1 0 0 0 0
48124 1 6 0 0 0
42116 1 6 0 0 0
43117 1 0 0 0 0
43118 1 0 0 0 0
43119 1 0 0 0 0
40115 1 6 0 0 0
44120 1 1 0 0 0
45121 1 0 0 0 0
46122 1 6 0 0 0
47123 1 0 0 0 0
M END
> <DATABASE_ID>
NP0038397
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C2=C(C([H])([H])[H])[C@]3([H])[C@]([H])(O2)[C@@]([H])(O[H])[C@]2([H])[C@]4([H])C([H])([H])C([H])=C5C([H])([H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H82O22/c1-19(18-65-46-39(61)38(60)34(56)28(16-52)70-46)7-10-27-20(2)30-44(69-27)35(57)31-25-9-8-23-15-24(11-13-50(23,5)26(25)12-14-51(30,31)6)68-49-45(73-48-41(63)37(59)33(55)22(4)67-48)42(64)43(29(17-53)71-49)72-47-40(62)36(58)32(54)21(3)66-47/h8,19,21-22,24-26,28-49,52-64H,7,9-18H2,1-6H3/t19-,21-,22-,24-,25+,26+,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46+,47-,48-,49+,50-,51+/m0/s1
> <INCHI_KEY>
MRHTVOYNFHEINX-HXSATVAFSA-N
> <FORMULA>
C51H82O22
> <MOLECULAR_WEIGHT>
1047.195
> <EXACT_MASS>
1046.52977428
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
107.70294537060438
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2R,3S,4S,8R,9S,12R,13R,16S)-3-hydroxy-16-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.36
> <JCHEM_LOGP>
-2.142002561666666
> <ALOGPS_LOGS>
-3.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.18725531988907
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751489800569265
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377298756638
> <JCHEM_POLAR_SURFACE_AREA>
346.06
> <JCHEM_REFRACTIVITY>
251.2972000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.06e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2R,3S,4S,8R,9S,12R,13R,16S)-3-hydroxy-16-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0038397 (15-hydroxy-pseudoprotodioscin)
RDKit 3D
155163 0 0 0 0 0 0 0 0999 V2000
2.9178 -3.0064 5.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9016 -2.1058 5.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8463 -2.4184 4.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4205 -3.7799 3.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3591 -3.8395 2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5009 -3.8175 1.3850 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3253 -2.5418 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 -4.0268 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4015 -3.9945 -1.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2703 -4.5408 -2.1665 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2917 -5.9633 -2.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8757 -6.5988 -3.2082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9244 -8.1035 -2.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6393 -8.3351 -1.7067 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 -6.2927 -4.4631 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6304 -6.8917 -5.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0207 -4.7783 -4.6594 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8845 -4.4931 -5.7729 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5379 -4.0881 -3.3984 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4586 -2.6600 -3.5839 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0279 -1.3444 4.1176 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5568 -0.2315 4.8590 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8926 0.9421 3.9333 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1982 1.8595 3.9046 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1290 1.5700 4.5889 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9325 2.6243 3.7864 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0963 3.8141 3.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4437 3.5833 1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9330 2.7676 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1533 2.5660 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0265 1.0864 -0.6201 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3953 0.9474 -1.8941 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0316 0.8633 -1.8034 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.7712 -0.6825 -2.5100 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.1488 -2.2145 -4.2781 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7085 0.4685 -2.1005 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7446 0.4588 -0.6585 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7574 1.2865 -0.0846 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1956 2.5479 0.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2402 2.4656 1.3606 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7437 3.8833 1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8454 1.8290 2.6202 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8642 1.6418 3.6508 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4173 0.4519 2.2696 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1007 -0.0830 3.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4019 0.5512 1.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5850 1.2343 1.5537 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2083 1.8095 -2.6695 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7562 1.9864 -3.9868 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6710 1.9045 -2.7398 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3057 3.2370 -2.3227 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7358 4.0220 -3.3799 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5071 3.4651 -3.7916 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1741 4.2093 -4.8235 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4568 4.0904 -6.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 5.6526 -4.3517 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4174 5.6174 -3.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1770 6.3358 -3.8111 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7236 6.6711 -4.8739 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 5.4369 -2.8037 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.4147 0.4650 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1250 0.5808 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2698 2.0302 1.1859 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2931 2.7662 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8648 2.0904 2.6686 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6516 0.8583 3.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8112 -0.2064 3.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9644 0.3393 5.0363 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8932 0.6975 6.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 -0.6491 5.5414 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6984 -4.0623 5.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9138 -2.8019 5.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9477 -2.8618 6.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 -4.4544 3.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2109 -4.6545 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6850 -1.6550 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0687 -2.4657 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 -2.5301 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0823 -8.5131 -2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9639 -6.6940 -4.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9894 -3.5201 -5.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 -4.3195 -3.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 -2.2657 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1985 0.0545 5.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0779 0.6033 2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9934 1.3413 3.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7712 2.0952 5.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6125 3.0545 4.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3365 4.0633 4.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7338 4.7029 3.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5098 4.1156 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6390 3.1180 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1495 2.9989 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4592 0.5410 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1461 3.7135 -4.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3369 3.0344 -6.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0285 4.5844 -6.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 6.2389 -5.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3382 4.7546 -2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4419 7.2794 -3.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0459 5.3804 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9983 0.9301 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3263 -0.5896 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5451 -0.0108 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1041 0.0999 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4231 3.8108 0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 2.7877 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2752 2.2810 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6402 2.8725 2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2237 0.4045 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4193 1.2071 3.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1696 -0.7089 3.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 -0.9787 4.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4316 -0.1883 6.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6359 1.4537 5.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 1.0982 7.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7297 -0.5262 6.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
66 67 1 6
64 31 1 0
71 25 1 0
38 35 1 0
35 34 1 0
34 33 1 0
25 23 1 0
23 22 1 0
73 71 1 0
50 51 1 0
71 72 1 1
31 32 1 0
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22 21 1 0
21 3 1 0
3 2 2 0
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58 59 1 0
2 1 1 0
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3 4 1 0
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23 24 1 0
55 54 1 0
54 62 1 0
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33 52 1 0
52 50 1 0
50 38 1 0
64 65 1 0
31 30 1 0
10 19 1 0
19 17 1 0
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66 65 1 0
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41 40 1 0
40 48 1 0
40 39 1 0
42 43 1 0
44 45 1 0
46 47 1 0
62 63 1 0
35 36 1 0
12 13 1 0
48 49 1 0
63139 1 0
62138 1 1
56130 1 6
57131 1 0
57132 1 0
57133 1 0
54129 1 6
58134 1 6
59135 1 0
60136 1 1
61137 1 0
33109 1 1
38114 1 6
50126 1 1
51127 1 0
52128 1 6
36111 1 0
36112 1 0
35110 1 1
37113 1 0
64140 1 0
64141 1 0
31108 1 1
30106 1 0
30107 1 0
65142 1 0
65143 1 0
28105 1 0
27103 1 0
27104 1 0
68147 1 6
26102 1 1
70150 1 0
70151 1 0
69148 1 0
69149 1 0
67144 1 0
67145 1 0
67146 1 0
25101 1 1
23 99 1 6
72152 1 0
72153 1 0
72154 1 0
73155 1 1
22 98 1 1
1 74 1 0
1 75 1 0
1 76 1 0
4 77 1 0
4 78 1 0
5 79 1 0
5 80 1 0
6 81 1 1
8 85 1 0
8 86 1 0
7 82 1 0
7 83 1 0
7 84 1 0
24100 1 0
16 93 1 0
10 87 1 6
15 92 1 1
17 94 1 6
18 95 1 0
19 96 1 1
13 89 1 0
13 90 1 0
12 88 1 6
14 91 1 0
20 97 1 0
49125 1 0
48124 1 6
42116 1 6
43117 1 0
43118 1 0
43119 1 0
40115 1 6
44120 1 1
45121 1 0
46122 1 6
47123 1 0
M END
PDB for NP0038397 (15-hydroxy-pseudoprotodioscin)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 2.918 -3.006 5.835 0.00 0.00 C+0 HETATM 2 C UNK 0 1.902 -2.106 5.226 0.00 0.00 C+0 HETATM 3 C UNK 0 0.846 -2.418 4.465 0.00 0.00 C+0 HETATM 4 C UNK 0 0.421 -3.780 3.989 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.359 -3.840 2.663 0.00 0.00 C+0 HETATM 6 C UNK 0 0.501 -3.817 1.385 0.00 0.00 C+0 HETATM 7 C UNK 0 1.325 -2.542 1.244 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.399 -4.027 0.153 0.00 0.00 C+0 HETATM 9 O UNK 0 0.402 -3.994 -1.027 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.270 -4.541 -2.167 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.292 -5.963 -2.055 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.876 -6.599 -3.208 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.924 -8.104 -2.924 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.639 -8.335 -1.707 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.053 -6.293 -4.463 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.630 -6.892 -5.624 0.00 0.00 O+0 HETATM 17 C UNK 0 0.021 -4.778 -4.659 0.00 0.00 C+0 HETATM 18 O UNK 0 0.885 -4.493 -5.773 0.00 0.00 O+0 HETATM 19 C UNK 0 0.538 -4.088 -3.398 0.00 0.00 C+0 HETATM 20 O UNK 0 0.459 -2.660 -3.584 0.00 0.00 O+0 HETATM 21 O UNK 0 0.028 -1.344 4.118 0.00 0.00 O+0 HETATM 22 C UNK 0 0.557 -0.232 4.859 0.00 0.00 C+0 HETATM 23 C UNK 0 0.893 0.942 3.933 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.198 1.859 3.905 0.00 0.00 O+0 HETATM 25 C UNK 0 2.129 1.570 4.589 0.00 0.00 C+0 HETATM 26 C UNK 0 2.933 2.624 3.786 0.00 0.00 C+0 HETATM 27 C UNK 0 2.096 3.814 3.307 0.00 0.00 C+0 HETATM 28 C UNK 0 1.444 3.583 1.989 0.00 0.00 C+0 HETATM 29 C UNK 0 1.933 2.768 1.041 0.00 0.00 C+0 HETATM 30 C UNK 0 1.153 2.566 -0.242 0.00 0.00 C+0 HETATM 31 C UNK 0 1.026 1.086 -0.620 0.00 0.00 C+0 HETATM 32 O UNK 0 0.395 0.947 -1.894 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.032 0.863 -1.803 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.391 -0.476 -2.147 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.771 -0.683 -2.510 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.842 -0.997 -4.011 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.149 -2.215 -4.278 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.708 0.469 -2.100 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.745 0.459 -0.659 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.757 1.287 -0.085 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.196 2.548 0.298 0.00 0.00 O+0 HETATM 42 C UNK 0 -3.240 2.466 1.361 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.744 3.883 1.625 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.845 1.829 2.620 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.864 1.642 3.651 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.417 0.452 2.270 0.00 0.00 C+0 HETATM 47 O UNK 0 -5.101 -0.083 3.418 0.00 0.00 O+0 HETATM 48 C UNK 0 -5.402 0.551 1.107 0.00 0.00 C+0 HETATM 49 O UNK 0 -6.585 1.234 1.554 0.00 0.00 O+0 HETATM 50 C UNK 0 -3.208 1.810 -2.670 0.00 0.00 C+0 HETATM 51 O UNK 0 -3.756 1.986 -3.987 0.00 0.00 O+0 HETATM 52 C UNK 0 -1.671 1.905 -2.740 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.306 3.237 -2.323 0.00 0.00 O+0 HETATM 54 C UNK 0 -0.736 4.022 -3.380 0.00 0.00 C+0 HETATM 55 O UNK 0 0.507 3.465 -3.792 0.00 0.00 O+0 HETATM 56 C UNK 0 1.174 4.209 -4.824 0.00 0.00 C+0 HETATM 57 C UNK 0 0.457 4.090 -6.165 0.00 0.00 C+0 HETATM 58 C UNK 0 1.439 5.653 -4.352 0.00 0.00 C+0 HETATM 59 O UNK 0 2.417 5.617 -3.296 0.00 0.00 O+0 HETATM 60 C UNK 0 0.177 6.336 -3.811 0.00 0.00 C+0 HETATM 61 O UNK 0 -0.724 6.671 -4.874 0.00 0.00 O+0 HETATM 62 C UNK 0 -0.542 5.437 -2.804 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.813 6.024 -2.468 0.00 0.00 O+0 HETATM 64 C UNK 0 2.415 0.465 -0.708 0.00 0.00 C+0 HETATM 65 C UNK 0 3.125 0.581 0.643 0.00 0.00 C+0 HETATM 66 C UNK 0 3.270 2.030 1.186 0.00 0.00 C+0 HETATM 67 C UNK 0 4.293 2.766 0.271 0.00 0.00 C+0 HETATM 68 C UNK 0 3.865 2.090 2.669 0.00 0.00 C+0 HETATM 69 C UNK 0 4.652 0.858 3.157 0.00 0.00 C+0 HETATM 70 C UNK 0 3.811 -0.206 3.867 0.00 0.00 C+0 HETATM 71 C UNK 0 2.964 0.339 5.036 0.00 0.00 C+0 HETATM 72 C UNK 0 3.893 0.698 6.214 0.00 0.00 C+0 HETATM 73 C UNK 0 1.866 -0.649 5.541 0.00 0.00 C+0 HETATM 74 H UNK 0 2.698 -4.062 5.654 0.00 0.00 H+0 HETATM 75 H UNK 0 3.914 -2.802 5.435 0.00 0.00 H+0 HETATM 76 H UNK 0 2.948 -2.862 6.920 0.00 0.00 H+0 HETATM 77 H UNK 0 1.282 -4.454 3.922 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.236 -4.189 4.768 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.922 -4.783 2.666 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.113 -3.044 2.623 0.00 0.00 H+0 HETATM 81 H UNK 0 1.211 -4.654 1.422 0.00 0.00 H+0 HETATM 82 H UNK 0 0.685 -1.655 1.272 0.00 0.00 H+0 HETATM 83 H UNK 0 2.069 -2.466 2.041 0.00 0.00 H+0 HETATM 84 H UNK 0 1.885 -2.530 0.304 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.154 -3.234 0.083 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.914 -4.991 0.238 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.292 -4.142 -2.208 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.908 -6.240 -3.313 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.427 -8.652 -3.726 0.00 0.00 H+0 HETATM 90 H UNK 0 0.082 -8.513 -2.790 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.243 -7.722 -1.058 0.00 0.00 H+0 HETATM 92 H UNK 0 0.964 -6.694 -4.363 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.175 -6.472 -6.382 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.964 -4.393 -4.946 0.00 0.00 H+0 HETATM 95 H UNK 0 0.989 -3.520 -5.769 0.00 0.00 H+0 HETATM 96 H UNK 0 1.602 -4.319 -3.263 0.00 0.00 H+0 HETATM 97 H UNK 0 0.700 -2.266 -2.718 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.199 0.055 5.603 0.00 0.00 H+0 HETATM 99 H UNK 0 1.078 0.603 2.912 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.993 1.341 3.658 0.00 0.00 H+0 HETATM 101 H UNK 0 1.771 2.095 5.490 0.00 0.00 H+0 HETATM 102 H UNK 0 3.612 3.054 4.540 0.00 0.00 H+0 HETATM 103 H UNK 0 1.337 4.063 4.057 0.00 0.00 H+0 HETATM 104 H UNK 0 2.734 4.703 3.216 0.00 0.00 H+0 HETATM 105 H UNK 0 0.510 4.116 1.827 0.00 0.00 H+0 HETATM 106 H UNK 0 1.639 3.118 -1.056 0.00 0.00 H+0 HETATM 107 H UNK 0 0.150 2.999 -0.157 0.00 0.00 H+0 HETATM 108 H UNK 0 0.459 0.541 0.146 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.348 1.060 -0.775 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.064 -1.587 -1.962 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.374 -0.222 -4.623 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.879 -1.128 -4.337 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.213 -2.054 -4.020 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.718 0.242 -2.467 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.544 1.504 -0.818 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.376 1.879 1.030 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.334 4.319 0.707 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.966 3.905 2.393 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.567 4.533 1.941 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.642 2.458 3.037 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.690 2.522 4.041 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.606 -0.246 2.028 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.449 -0.031 4.146 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.715 -0.456 0.808 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.801 0.818 2.414 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.604 2.641 -2.080 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.631 2.922 -4.230 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.327 1.720 -3.766 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.459 4.038 -4.203 0.00 0.00 H+0 HETATM 130 H UNK 0 2.146 3.713 -4.940 0.00 0.00 H+0 HETATM 131 H UNK 0 0.337 3.034 -6.431 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.548 4.519 -6.153 0.00 0.00 H+0 HETATM 133 H UNK 0 1.028 4.584 -6.956 0.00 0.00 H+0 HETATM 134 H UNK 0 1.867 6.239 -5.172 0.00 0.00 H+0 HETATM 135 H UNK 0 2.338 4.755 -2.845 0.00 0.00 H+0 HETATM 136 H UNK 0 0.442 7.279 -3.319 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.522 7.016 -4.423 0.00 0.00 H+0 HETATM 138 H UNK 0 0.046 5.380 -1.879 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.217 5.411 -1.823 0.00 0.00 H+0 HETATM 140 H UNK 0 2.998 0.930 -1.511 0.00 0.00 H+0 HETATM 141 H UNK 0 2.326 -0.590 -0.994 0.00 0.00 H+0 HETATM 142 H UNK 0 2.545 -0.011 1.350 0.00 0.00 H+0 HETATM 143 H UNK 0 4.104 0.100 0.543 0.00 0.00 H+0 HETATM 144 H UNK 0 4.423 3.811 0.580 0.00 0.00 H+0 HETATM 145 H UNK 0 3.988 2.788 -0.780 0.00 0.00 H+0 HETATM 146 H UNK 0 5.275 2.281 0.315 0.00 0.00 H+0 HETATM 147 H UNK 0 4.640 2.873 2.611 0.00 0.00 H+0 HETATM 148 H UNK 0 5.224 0.405 2.342 0.00 0.00 H+0 HETATM 149 H UNK 0 5.419 1.207 3.861 0.00 0.00 H+0 HETATM 150 H UNK 0 3.170 -0.709 3.143 0.00 0.00 H+0 HETATM 151 H UNK 0 4.498 -0.979 4.233 0.00 0.00 H+0 HETATM 152 H UNK 0 4.432 -0.188 6.569 0.00 0.00 H+0 HETATM 153 H UNK 0 4.636 1.454 5.945 0.00 0.00 H+0 HETATM 154 H UNK 0 3.324 1.098 7.061 0.00 0.00 H+0 HETATM 155 H UNK 0 1.730 -0.526 6.625 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 3 73 1 CONECT 3 21 2 4 CONECT 4 3 5 77 78 CONECT 5 4 6 79 80 CONECT 6 5 8 7 81 CONECT 7 6 82 83 84 CONECT 8 6 9 85 86 CONECT 9 8 10 CONECT 10 19 11 9 87 CONECT 11 12 10 CONECT 12 15 11 13 88 CONECT 13 14 12 89 90 CONECT 14 13 91 CONECT 15 17 12 16 92 CONECT 16 15 93 CONECT 17 19 15 18 94 CONECT 18 17 95 CONECT 19 10 17 20 96 CONECT 20 19 97 CONECT 21 22 3 CONECT 22 23 73 21 98 CONECT 23 25 22 24 99 CONECT 24 23 100 CONECT 25 71 23 26 101 CONECT 26 27 68 25 102 CONECT 27 28 26 103 104 CONECT 28 29 27 105 CONECT 29 30 66 28 CONECT 30 31 29 106 107 CONECT 31 64 32 30 108 CONECT 32 31 33 CONECT 33 34 32 52 109 CONECT 34 35 33 CONECT 35 38 34 36 110 CONECT 36 37 35 111 112 CONECT 37 36 113 CONECT 38 35 39 50 114 CONECT 39 38 40 CONECT 40 41 48 39 115 CONECT 41 42 40 CONECT 42 44 41 43 116 CONECT 43 42 117 118 119 CONECT 44 46 42 45 120 CONECT 45 44 121 CONECT 46 48 44 47 122 CONECT 47 46 123 CONECT 48 46 40 49 124 CONECT 49 48 125 CONECT 50 51 52 38 126 CONECT 51 50 127 CONECT 52 53 33 50 128 CONECT 53 52 54 CONECT 54 55 62 53 129 CONECT 55 56 54 CONECT 56 57 58 55 130 CONECT 57 56 131 132 133 CONECT 58 59 60 56 134 CONECT 59 58 135 CONECT 60 61 62 58 136 CONECT 61 60 137 CONECT 62 60 54 63 138 CONECT 63 62 139 CONECT 64 31 65 140 141 CONECT 65 64 66 142 143 CONECT 66 67 65 29 68 CONECT 67 66 144 145 146 CONECT 68 66 26 69 147 CONECT 69 68 70 148 149 CONECT 70 71 69 150 151 CONECT 71 25 73 72 70 CONECT 72 71 152 153 154 CONECT 73 71 22 2 155 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 4 CONECT 78 4 CONECT 79 5 CONECT 80 5 CONECT 81 6 CONECT 82 7 CONECT 83 7 CONECT 84 7 CONECT 85 8 CONECT 86 8 CONECT 87 10 CONECT 88 12 CONECT 89 13 CONECT 90 13 CONECT 91 14 CONECT 92 15 CONECT 93 16 CONECT 94 17 CONECT 95 18 CONECT 96 19 CONECT 97 20 CONECT 98 22 CONECT 99 23 CONECT 100 24 CONECT 101 25 CONECT 102 26 CONECT 103 27 CONECT 104 27 CONECT 105 28 CONECT 106 30 CONECT 107 30 CONECT 108 31 CONECT 109 33 CONECT 110 35 CONECT 111 36 CONECT 112 36 CONECT 113 37 CONECT 114 38 CONECT 115 40 CONECT 116 42 CONECT 117 43 CONECT 118 43 CONECT 119 43 CONECT 120 44 CONECT 121 45 CONECT 122 46 CONECT 123 47 CONECT 124 48 CONECT 125 49 CONECT 126 50 CONECT 127 51 CONECT 128 52 CONECT 129 54 CONECT 130 56 CONECT 131 57 CONECT 132 57 CONECT 133 57 CONECT 134 58 CONECT 135 59 CONECT 136 60 CONECT 137 61 CONECT 138 62 CONECT 139 63 CONECT 140 64 CONECT 141 64 CONECT 142 65 CONECT 143 65 CONECT 144 67 CONECT 145 67 CONECT 146 67 CONECT 147 68 CONECT 148 69 CONECT 149 69 CONECT 150 70 CONECT 151 70 CONECT 152 72 CONECT 153 72 CONECT 154 72 CONECT 155 73 MASTER 0 0 0 0 0 0 0 0 155 0 326 0 END SMILES for NP0038397 (15-hydroxy-pseudoprotodioscin)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C2=C(C([H])([H])[H])[C@]3([H])[C@]([H])(O2)[C@@]([H])(O[H])[C@]2([H])[C@]4([H])C([H])([H])C([H])=C5C([H])([H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0038397 (15-hydroxy-pseudoprotodioscin)InChI=1S/C51H82O22/c1-19(18-65-46-39(61)38(60)34(56)28(16-52)70-46)7-10-27-20(2)30-44(69-27)35(57)31-25-9-8-23-15-24(11-13-50(23,5)26(25)12-14-51(30,31)6)68-49-45(73-48-41(63)37(59)33(55)22(4)67-48)42(64)43(29(17-53)71-49)72-47-40(62)36(58)32(54)21(3)66-47/h8,19,21-22,24-26,28-49,52-64H,7,9-18H2,1-6H3/t19-,21-,22-,24-,25+,26+,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46+,47-,48-,49+,50-,51+/m0/s1 3D Structure for NP0038397 (15-hydroxy-pseudoprotodioscin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H82O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1047.1950 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1046.52977 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2R,3S,4S,8R,9S,12R,13R,16S)-3-hydroxy-16-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2R,3S,4S,8R,9S,12R,13R,16S)-3-hydroxy-16-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C2=C(C([H])([H])[H])[C@]3([H])[C@]([H])(O2)[C@@]([H])(O[H])[C@]2([H])[C@]4([H])C([H])([H])C([H])=C5C([H])([H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H82O22/c1-19(18-65-46-39(61)38(60)34(56)28(16-52)70-46)7-10-27-20(2)30-44(69-27)35(57)31-25-9-8-23-15-24(11-13-50(23,5)26(25)12-14-51(30,31)6)68-49-45(73-48-41(63)37(59)33(55)22(4)67-48)42(64)43(29(17-53)71-49)72-47-40(62)36(58)32(54)21(3)66-47/h8,19,21-22,24-26,28-49,52-64H,7,9-18H2,1-6H3/t19-,21-,22-,24-,25+,26+,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46+,47-,48-,49+,50-,51+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MRHTVOYNFHEINX-HXSATVAFSA-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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