Showing NP-Card for scillasaponin E (NP0030982)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 22:11:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:59:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0030982 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | scillasaponin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | scillasaponin E is found in Muscari paradoxum. scillasaponin E was first documented in 2003 (Ori, K., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0030982 (scillasaponin E)
Mrv1652306202100113D
177187 0 0 0 0 999 V2000
1.8245 -11.6312 -3.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8040 -10.5086 -3.4364 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2278 -10.9747 -3.6931 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0075 -9.6804 -3.6973 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6163 -9.3046 -2.3617 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6945 -8.3315 -2.8013 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8483 -8.2523 -1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0928 -8.9255 -4.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1394 -8.7158 -4.7213 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1113 -9.7564 -4.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0951 -8.6558 -4.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 -9.1839 -4.2295 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4518 -9.3109 -5.7511 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5849 -8.0905 -6.1499 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7339 -7.0873 -4.9907 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0361 -6.2728 -5.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6615 -6.0213 -4.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 -5.5138 -3.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2044 -6.0656 -2.3027 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1414 -7.2743 -2.5191 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7499 -8.0783 -3.7660 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3532 -8.7246 -3.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5842 -4.3851 -3.2643 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8519 -5.1000 -2.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0720 -3.3969 -2.1851 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9401 -2.1553 -2.0244 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0689 -1.3783 -3.3350 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9092 -0.2445 -3.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1958 0.9987 -3.0515 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2884 0.9901 -1.9519 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 2.2081 -1.8124 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4553 2.0457 -0.6586 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7554 1.8279 0.5707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 2.0483 1.7126 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7172 1.1681 1.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4041 -0.1175 2.2531 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1058 -0.0184 3.7527 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1301 -1.0017 4.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5975 1.3823 4.1180 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8762 1.3202 5.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7117 1.9132 2.9890 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1812 3.1951 3.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2442 3.1728 3.5159 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8089 3.1324 2.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2396 3.1043 2.2260 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7669 2.7998 0.8137 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6823 3.9229 -0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7434 4.4376 2.7785 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1745 4.4630 2.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2067 4.6307 4.1979 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5174 5.9863 4.5894 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1323 6.0648 5.8751 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5125 5.7235 5.6829 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3010 6.0748 6.8274 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4121 7.5991 6.9625 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6469 8.0500 6.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2353 8.3147 6.2745 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5613 8.5398 4.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 7.5068 6.4212 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5892 7.4621 7.8120 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 4.4379 4.2876 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3958 4.3219 5.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1931 4.9659 6.1165 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9174 4.0979 5.9121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 4.7320 6.1556 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7090 5.3467 4.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1334 5.7638 7.3014 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3847 5.8479 7.9911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0526 5.3477 8.3018 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0011 6.2854 9.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3251 5.2863 7.6259 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0147 6.5444 7.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4878 3.3925 -1.5654 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2412 4.6265 -1.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5227 3.4678 -2.6876 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4851 4.4992 -2.3987 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2313 2.1324 -2.9075 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0563 2.2479 -4.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6633 -2.2469 -4.4895 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4838 -1.4321 -5.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1925 -2.4115 -4.2974 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7681 -3.2881 -5.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8097 -3.5726 -4.5961 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1957 -4.5322 -5.7317 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0752 -5.5372 -5.9980 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7836 -11.3390 -3.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9403 -11.9987 -4.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0070 -12.4852 -3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7140 -10.2775 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3078 -11.4686 -4.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5829 -11.6924 -2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0678 -10.1791 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9067 -8.8424 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2730 -7.3363 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5020 -7.9146 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6079 -7.5474 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3397 -9.2238 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3782 -9.3161 -6.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8931 -10.2140 -6.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9053 -7.6816 -7.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 -8.4104 -6.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8852 -5.5673 -6.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8822 -6.8921 -5.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 -5.6774 -4.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4624 -6.3648 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8024 -5.2674 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1273 -7.9104 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 -6.9069 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4439 -7.9950 -3.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0190 -9.3581 -4.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 -9.3415 -2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6594 -4.4147 -2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6441 -5.6517 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2440 -5.8305 -3.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0087 -3.8903 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9477 -3.0735 -2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9279 -2.4142 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4944 -1.5102 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0631 -1.0498 -3.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6465 1.1134 -3.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0365 2.3715 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 1.1716 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0894 2.9370 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9706 3.0729 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2696 -0.7697 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5723 -0.5638 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0056 -0.2358 4.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7491 -0.6715 4.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4473 2.0584 4.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 2.2582 5.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1112 1.2088 2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5382 2.2812 4.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5632 2.2714 2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8152 2.4849 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1830 1.9903 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4049 4.5234 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4048 5.2755 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4450 5.0861 3.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7192 3.9249 4.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6761 5.3437 6.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8405 5.6329 7.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2887 5.6200 6.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4535 7.8502 8.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4028 8.5584 5.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1207 9.3062 6.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 7.6628 4.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1250 8.0092 5.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6653 7.1232 7.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1899 5.3251 3.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0687 5.9008 5.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8745 3.9258 6.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7111 5.7641 4.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 4.5917 4.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0477 6.1412 4.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9110 6.7715 6.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0531 6.1776 7.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3075 4.3696 8.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9314 6.3746 9.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9399 4.5333 8.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6263 6.8888 8.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0017 3.2914 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4367 5.3302 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 3.7887 -3.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9126 4.2637 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9097 1.9162 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5469 3.0860 -3.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4236 -1.2808 -6.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9476 -1.9254 -6.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9441 -0.4404 -5.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6967 -1.4440 -4.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4564 -2.7728 -3.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7313 -3.2505 -5.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1948 -3.2037 -4.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3933 -4.0000 -6.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1119 -5.0806 -5.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5116 -6.3851 -6.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6516 -5.0717 -6.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
75 73 1 0 0 0 0
73 31 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
73 74 1 0 0 0 0
75 76 1 0 0 0 0
77 78 1 0 0 0 0
12 11 1 6 0 0 0
65 67 1 0 0 0 0
63 62 1 0 0 0 0
4 11 1 6 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 12 1 0 0 0 0
21 15 1 0 0 0 0
69 70 1 0 0 0 0
55 56 1 0 0 0 0
57 58 1 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
12 21 1 0 0 0 0
15 14 1 0 0 0 0
26 27 1 0 0 0 0
59 60 1 0 0 0 0
8 6 1 0 0 0 0
52 51 1 0 0 0 0
6 5 1 0 0 0 0
26 25 1 0 0 0 0
27 79 1 0 0 0 0
79 83 1 0 0 0 0
23 25 1 0 0 0 0
23 83 1 0 0 0 0
4 10 1 0 0 0 0
10 8 1 0 0 0 0
23 18 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 17 1 0 0 0 0
18 17 2 0 0 0 0
34 41 1 0 0 0 0
41 39 1 0 0 0 0
39 37 1 0 0 0 0
37 36 1 0 0 0 0
18 19 1 0 0 0 0
17 15 1 0 0 0 0
21 20 1 0 0 0 0
20 19 1 0 0 0 0
27 28 1 0 0 0 0
36 35 1 0 0 0 0
23 24 1 1 0 0 0
35 34 1 0 0 0 0
79 81 1 1 0 0 0
37 38 1 0 0 0 0
21 22 1 1 0 0 0
79 80 1 0 0 0 0
39 40 1 0 0 0 0
15 16 1 6 0 0 0
41 42 1 0 0 0 0
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52 59 1 0 0 0 0
2 1 1 0 0 0 0
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32 33 1 0 0 0 0
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54 53 1 0 0 0 0
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43 61 1 0 0 0 0
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45 44 1 0 0 0 0
44 43 1 0 0 0 0
48 49 1 0 0 0 0
50 51 1 0 0 0 0
61 62 1 0 0 0 0
64 65 1 0 0 0 0
46 47 1 0 0 0 0
29 77 1 0 0 0 0
8 9 2 0 0 0 0
77 75 1 0 0 0 0
6 7 1 0 0 0 0
4 5 1 0 0 0 0
67 68 1 0 0 0 0
71 72 1 0 0 0 0
65 66 1 0 0 0 0
34 33 1 0 0 0 0
31 32 1 0 0 0 0
29 28 1 0 0 0 0
45 46 1 0 0 0 0
43 42 1 0 0 0 0
6 94 1 6 0 0 0
5 92 1 0 0 0 0
5 93 1 0 0 0 0
58146 1 0 0 0 0
56144 1 0 0 0 0
52140 1 1 0 0 0
55143 1 1 0 0 0
57145 1 1 0 0 0
59147 1 6 0 0 0
60148 1 0 0 0 0
54141 1 0 0 0 0
54142 1 0 0 0 0
72160 1 0 0 0 0
68156 1 0 0 0 0
67155 1 6 0 0 0
63150 1 6 0 0 0
66152 1 0 0 0 0
66153 1 0 0 0 0
66154 1 0 0 0 0
65151 1 1 0 0 0
71159 1 1 0 0 0
69157 1 1 0 0 0
70158 1 0 0 0 0
38128 1 0 0 0 0
34124 1 6 0 0 0
37127 1 1 0 0 0
39129 1 1 0 0 0
40130 1 0 0 0 0
41131 1 6 0 0 0
36125 1 0 0 0 0
36126 1 0 0 0 0
29120 1 6 0 0 0
73161 1 1 0 0 0
74162 1 0 0 0 0
75163 1 6 0 0 0
76164 1 0 0 0 0
77165 1 1 0 0 0
78166 1 0 0 0 0
32122 1 0 0 0 0
32123 1 0 0 0 0
31121 1 6 0 0 0
3 90 1 0 0 0 0
3 91 1 0 0 0 0
2 89 1 1 0 0 0
14100 1 0 0 0 0
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13 98 1 0 0 0 0
13 99 1 0 0 0 0
26117 1 0 0 0 0
26118 1 0 0 0 0
27119 1 6 0 0 0
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84174 1 0 0 0 0
84175 1 0 0 0 0
85176 1 0 0 0 0
85177 1 0 0 0 0
20107 1 0 0 0 0
20108 1 0 0 0 0
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24112 1 0 0 0 0
24113 1 0 0 0 0
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22109 1 0 0 0 0
22110 1 0 0 0 0
22111 1 0 0 0 0
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80168 1 0 0 0 0
80169 1 0 0 0 0
16102 1 0 0 0 0
16103 1 0 0 0 0
16104 1 0 0 0 0
1 86 1 0 0 0 0
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1 88 1 0 0 0 0
82172 1 0 0 0 0
43132 1 1 0 0 0
48137 1 6 0 0 0
49138 1 0 0 0 0
50139 1 1 0 0 0
61149 1 6 0 0 0
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46135 1 0 0 0 0
45133 1 1 0 0 0
47136 1 0 0 0 0
7 95 1 0 0 0 0
7 96 1 0 0 0 0
7 97 1 0 0 0 0
M END
3D MOL for NP0030982 (scillasaponin E)
RDKit 3D
177187 0 0 0 0 0 0 0 0999 V2000
1.8245 -11.6312 -3.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8040 -10.5086 -3.4364 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2278 -10.9747 -3.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0075 -9.6804 -3.6973 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6163 -9.3046 -2.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6945 -8.3315 -2.8013 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8483 -8.2523 -1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0928 -8.9255 -4.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1394 -8.7158 -4.7213 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1113 -9.7564 -4.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0951 -8.6558 -4.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 -9.1839 -4.2295 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4518 -9.3109 -5.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5849 -8.0905 -6.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7339 -7.0873 -4.9907 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0361 -6.2728 -5.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6615 -6.0213 -4.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 -5.5138 -3.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2044 -6.0656 -2.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1414 -7.2743 -2.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7499 -8.0783 -3.7660 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3532 -8.7246 -3.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5842 -4.3851 -3.2643 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8519 -5.1000 -2.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0720 -3.3969 -2.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9401 -2.1553 -2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0689 -1.3783 -3.3350 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9092 -0.2445 -3.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1958 0.9987 -3.0515 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2884 0.9901 -1.9519 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 2.2081 -1.8124 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4553 2.0457 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7554 1.8279 0.5707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 2.0483 1.7126 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7172 1.1681 1.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4041 -0.1175 2.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1058 -0.0184 3.7527 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1301 -1.0017 4.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5975 1.3823 4.1180 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8762 1.3202 5.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7117 1.9132 2.9890 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.2442 3.1728 3.5159 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.7434 4.4376 2.7785 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.2067 4.6307 4.1979 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5174 5.9863 4.5894 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1323 6.0648 5.8751 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5125 5.7235 5.6829 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3010 6.0748 6.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4121 7.5991 6.9625 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6469 8.0500 6.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2353 8.3147 6.2745 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5613 8.5398 4.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 7.5068 6.4212 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5892 7.4621 7.8120 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 4.4379 4.2876 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3958 4.3219 5.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1931 4.9659 6.1165 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9174 4.0979 5.9121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 4.7320 6.1556 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7090 5.3467 4.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1334 5.7638 7.3014 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3847 5.8479 7.9911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0526 5.3477 8.3018 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0011 6.2854 9.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3251 5.2863 7.6259 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.2412 4.6265 -1.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.9706 3.0729 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5723 -0.5638 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0056 -0.2358 4.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7491 -0.6715 4.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4473 2.0584 4.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 2.2582 5.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1112 1.2088 2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2887 5.6200 6.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4535 7.8502 8.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4028 8.5584 5.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1207 9.3062 6.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 7.6628 4.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1250 8.0092 5.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6653 7.1232 7.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1899 5.3251 3.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0687 5.9008 5.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8745 3.9258 6.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7111 5.7641 4.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 4.5917 4.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0477 6.1412 4.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9110 6.7715 6.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0531 6.1776 7.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3075 4.3696 8.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9314 6.3746 9.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6516 -5.0717 -6.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
75 73 1 0
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31 30 1 0
30 29 1 0
73 74 1 0
75 76 1 0
77 78 1 0
12 11 1 6
65 67 1 0
63 62 1 0
4 11 1 6
4 3 1 0
3 2 1 0
2 12 1 0
21 15 1 0
69 70 1 0
55 56 1 0
57 58 1 0
14 13 1 0
13 12 1 0
12 21 1 0
15 14 1 0
26 27 1 0
59 60 1 0
8 6 1 0
52 51 1 0
6 5 1 0
26 25 1 0
27 79 1 0
79 83 1 0
23 25 1 0
23 83 1 0
4 10 1 0
10 8 1 0
23 18 1 0
83 84 1 0
84 85 1 0
85 17 1 0
18 17 2 0
34 41 1 0
41 39 1 0
39 37 1 0
37 36 1 0
18 19 1 0
17 15 1 0
21 20 1 0
20 19 1 0
27 28 1 0
36 35 1 0
23 24 1 1
35 34 1 0
79 81 1 1
37 38 1 0
21 22 1 1
79 80 1 0
39 40 1 0
15 16 1 6
41 42 1 0
83173 1 6
52 59 1 0
2 1 1 0
59 57 1 0
81 82 1 0
32 33 1 0
57 55 1 0
55 54 1 0
54 53 1 0
53 52 1 0
67 69 1 0
69 71 1 0
71 63 1 0
63 64 1 0
43 61 1 0
61 50 1 0
50 48 1 0
48 45 1 0
45 44 1 0
44 43 1 0
48 49 1 0
50 51 1 0
61 62 1 0
64 65 1 0
46 47 1 0
29 77 1 0
8 9 2 0
77 75 1 0
6 7 1 0
4 5 1 0
67 68 1 0
71 72 1 0
65 66 1 0
34 33 1 0
31 32 1 0
29 28 1 0
45 46 1 0
43 42 1 0
6 94 1 6
5 92 1 0
5 93 1 0
58146 1 0
56144 1 0
52140 1 1
55143 1 1
57145 1 1
59147 1 6
60148 1 0
54141 1 0
54142 1 0
72160 1 0
68156 1 0
67155 1 6
63150 1 6
66152 1 0
66153 1 0
66154 1 0
65151 1 1
71159 1 1
69157 1 1
70158 1 0
38128 1 0
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37127 1 1
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40130 1 0
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36125 1 0
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73161 1 1
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77165 1 1
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32123 1 0
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3 90 1 0
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13 98 1 0
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26117 1 0
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25115 1 0
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20107 1 0
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19105 1 0
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24112 1 0
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22109 1 0
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16102 1 0
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1 86 1 0
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49138 1 0
50139 1 1
61149 1 6
46134 1 0
46135 1 0
45133 1 1
47136 1 0
7 95 1 0
7 96 1 0
7 97 1 0
M END
3D SDF for NP0030982 (scillasaponin E)
Mrv1652306202100113D
177187 0 0 0 0 999 V2000
1.8245 -11.6312 -3.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8040 -10.5086 -3.4364 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2278 -10.9747 -3.6931 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0075 -9.6804 -3.6973 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6163 -9.3046 -2.3617 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6945 -8.3315 -2.8013 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8483 -8.2523 -1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0928 -8.9255 -4.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1394 -8.7158 -4.7213 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1113 -9.7564 -4.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0951 -8.6558 -4.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 -9.1839 -4.2295 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4518 -9.3109 -5.7511 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5849 -8.0905 -6.1499 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7339 -7.0873 -4.9907 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0361 -6.2728 -5.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6615 -6.0213 -4.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 -5.5138 -3.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2044 -6.0656 -2.3027 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1414 -7.2743 -2.5191 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7499 -8.0783 -3.7660 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3532 -8.7246 -3.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5842 -4.3851 -3.2643 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8519 -5.1000 -2.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0720 -3.3969 -2.1851 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9401 -2.1553 -2.0244 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0689 -1.3783 -3.3350 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9092 -0.2445 -3.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1958 0.9987 -3.0515 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2884 0.9901 -1.9519 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 2.2081 -1.8124 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4553 2.0457 -0.6586 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7554 1.8279 0.5707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 2.0483 1.7126 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7172 1.1681 1.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4041 -0.1175 2.2531 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1058 -0.0184 3.7527 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1301 -1.0017 4.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5975 1.3823 4.1180 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8762 1.3202 5.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7117 1.9132 2.9890 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1812 3.1951 3.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2442 3.1728 3.5159 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8089 3.1324 2.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2396 3.1043 2.2260 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7669 2.7998 0.8137 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6823 3.9229 -0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7434 4.4376 2.7785 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1745 4.4630 2.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2067 4.6307 4.1979 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5174 5.9863 4.5894 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1323 6.0648 5.8751 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5125 5.7235 5.6829 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3010 6.0748 6.8274 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4121 7.5991 6.9625 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6469 8.0500 6.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2353 8.3147 6.2745 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5613 8.5398 4.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 7.5068 6.4212 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5892 7.4621 7.8120 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 4.4379 4.2876 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3958 4.3219 5.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1931 4.9659 6.1165 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9174 4.0979 5.9121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 4.7320 6.1556 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7090 5.3467 4.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1334 5.7638 7.3014 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3847 5.8479 7.9911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0526 5.3477 8.3018 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0011 6.2854 9.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3251 5.2863 7.6259 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0147 6.5444 7.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4878 3.3925 -1.5654 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2412 4.6265 -1.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5227 3.4678 -2.6876 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4851 4.4992 -2.3987 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2313 2.1324 -2.9075 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0563 2.2479 -4.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6633 -2.2469 -4.4895 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4838 -1.4321 -5.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1925 -2.4115 -4.2974 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7681 -3.2881 -5.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8097 -3.5726 -4.5961 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1957 -4.5322 -5.7317 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0752 -5.5372 -5.9980 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7836 -11.3390 -3.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9403 -11.9987 -4.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0070 -12.4852 -3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7140 -10.2775 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3078 -11.4686 -4.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5829 -11.6924 -2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0678 -10.1791 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9067 -8.8424 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2730 -7.3363 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5020 -7.9146 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6079 -7.5474 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3397 -9.2238 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3782 -9.3161 -6.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8931 -10.2140 -6.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9053 -7.6816 -7.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 -8.4104 -6.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8852 -5.5673 -6.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8822 -6.8921 -5.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 -5.6774 -4.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4624 -6.3648 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8024 -5.2674 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1273 -7.9104 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 -6.9069 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4439 -7.9950 -3.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0190 -9.3581 -4.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 -9.3415 -2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6594 -4.4147 -2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6441 -5.6517 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2440 -5.8305 -3.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0087 -3.8903 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9477 -3.0735 -2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9279 -2.4142 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4944 -1.5102 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0631 -1.0498 -3.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6465 1.1134 -3.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0365 2.3715 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 1.1716 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0894 2.9370 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9706 3.0729 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2696 -0.7697 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5723 -0.5638 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0056 -0.2358 4.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7491 -0.6715 4.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4473 2.0584 4.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 2.2582 5.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1112 1.2088 2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5382 2.2812 4.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5632 2.2714 2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8152 2.4849 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1830 1.9903 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4049 4.5234 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4048 5.2755 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4450 5.0861 3.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7192 3.9249 4.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6761 5.3437 6.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8405 5.6329 7.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2887 5.6200 6.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4535 7.8502 8.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4028 8.5584 5.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1207 9.3062 6.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 7.6628 4.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1250 8.0092 5.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6653 7.1232 7.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1899 5.3251 3.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0687 5.9008 5.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8745 3.9258 6.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7111 5.7641 4.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 4.5917 4.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0477 6.1412 4.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9110 6.7715 6.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0531 6.1776 7.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3075 4.3696 8.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9314 6.3746 9.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9399 4.5333 8.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6263 6.8888 8.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0017 3.2914 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4367 5.3302 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 3.7887 -3.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9126 4.2637 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9097 1.9162 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5469 3.0860 -3.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4236 -1.2808 -6.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9476 -1.9254 -6.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9441 -0.4404 -5.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6967 -1.4440 -4.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4564 -2.7728 -3.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7313 -3.2505 -5.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1948 -3.2037 -4.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3933 -4.0000 -6.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1119 -5.0806 -5.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5116 -6.3851 -6.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6516 -5.0717 -6.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
75 73 1 0 0 0 0
73 31 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
73 74 1 0 0 0 0
75 76 1 0 0 0 0
77 78 1 0 0 0 0
12 11 1 6 0 0 0
65 67 1 0 0 0 0
63 62 1 0 0 0 0
4 11 1 6 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 12 1 0 0 0 0
21 15 1 0 0 0 0
69 70 1 0 0 0 0
55 56 1 0 0 0 0
57 58 1 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
12 21 1 0 0 0 0
15 14 1 0 0 0 0
26 27 1 0 0 0 0
59 60 1 0 0 0 0
8 6 1 0 0 0 0
52 51 1 0 0 0 0
6 5 1 0 0 0 0
26 25 1 0 0 0 0
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79 83 1 0 0 0 0
23 25 1 0 0 0 0
23 83 1 0 0 0 0
4 10 1 0 0 0 0
10 8 1 0 0 0 0
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84 85 1 0 0 0 0
85 17 1 0 0 0 0
18 17 2 0 0 0 0
34 41 1 0 0 0 0
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37 36 1 0 0 0 0
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21 20 1 0 0 0 0
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36 35 1 0 0 0 0
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79 81 1 1 0 0 0
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21 22 1 1 0 0 0
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39 40 1 0 0 0 0
15 16 1 6 0 0 0
41 42 1 0 0 0 0
83173 1 6 0 0 0
52 59 1 0 0 0 0
2 1 1 0 0 0 0
59 57 1 0 0 0 0
81 82 1 0 0 0 0
32 33 1 0 0 0 0
57 55 1 0 0 0 0
55 54 1 0 0 0 0
54 53 1 0 0 0 0
53 52 1 0 0 0 0
67 69 1 0 0 0 0
69 71 1 0 0 0 0
71 63 1 0 0 0 0
63 64 1 0 0 0 0
43 61 1 0 0 0 0
61 50 1 0 0 0 0
50 48 1 0 0 0 0
48 45 1 0 0 0 0
45 44 1 0 0 0 0
44 43 1 0 0 0 0
48 49 1 0 0 0 0
50 51 1 0 0 0 0
61 62 1 0 0 0 0
64 65 1 0 0 0 0
46 47 1 0 0 0 0
29 77 1 0 0 0 0
8 9 2 0 0 0 0
77 75 1 0 0 0 0
6 7 1 0 0 0 0
4 5 1 0 0 0 0
67 68 1 0 0 0 0
71 72 1 0 0 0 0
65 66 1 0 0 0 0
34 33 1 0 0 0 0
31 32 1 0 0 0 0
29 28 1 0 0 0 0
45 46 1 0 0 0 0
43 42 1 0 0 0 0
6 94 1 6 0 0 0
5 92 1 0 0 0 0
5 93 1 0 0 0 0
58146 1 0 0 0 0
56144 1 0 0 0 0
52140 1 1 0 0 0
55143 1 1 0 0 0
57145 1 1 0 0 0
59147 1 6 0 0 0
60148 1 0 0 0 0
54141 1 0 0 0 0
54142 1 0 0 0 0
72160 1 0 0 0 0
68156 1 0 0 0 0
67155 1 6 0 0 0
63150 1 6 0 0 0
66152 1 0 0 0 0
66153 1 0 0 0 0
66154 1 0 0 0 0
65151 1 1 0 0 0
71159 1 1 0 0 0
69157 1 1 0 0 0
70158 1 0 0 0 0
38128 1 0 0 0 0
34124 1 6 0 0 0
37127 1 1 0 0 0
39129 1 1 0 0 0
40130 1 0 0 0 0
41131 1 6 0 0 0
36125 1 0 0 0 0
36126 1 0 0 0 0
29120 1 6 0 0 0
73161 1 1 0 0 0
74162 1 0 0 0 0
75163 1 6 0 0 0
76164 1 0 0 0 0
77165 1 1 0 0 0
78166 1 0 0 0 0
32122 1 0 0 0 0
32123 1 0 0 0 0
31121 1 6 0 0 0
3 90 1 0 0 0 0
3 91 1 0 0 0 0
2 89 1 1 0 0 0
14100 1 0 0 0 0
14101 1 0 0 0 0
13 98 1 0 0 0 0
13 99 1 0 0 0 0
26117 1 0 0 0 0
26118 1 0 0 0 0
27119 1 6 0 0 0
25115 1 0 0 0 0
25116 1 0 0 0 0
84174 1 0 0 0 0
84175 1 0 0 0 0
85176 1 0 0 0 0
85177 1 0 0 0 0
20107 1 0 0 0 0
20108 1 0 0 0 0
19105 1 0 0 0 0
19106 1 0 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
81170 1 0 0 0 0
81171 1 0 0 0 0
22109 1 0 0 0 0
22110 1 0 0 0 0
22111 1 0 0 0 0
80167 1 0 0 0 0
80168 1 0 0 0 0
80169 1 0 0 0 0
16102 1 0 0 0 0
16103 1 0 0 0 0
16104 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
82172 1 0 0 0 0
43132 1 1 0 0 0
48137 1 6 0 0 0
49138 1 0 0 0 0
50139 1 1 0 0 0
61149 1 6 0 0 0
46134 1 0 0 0 0
46135 1 0 0 0 0
45133 1 1 0 0 0
47136 1 0 0 0 0
7 95 1 0 0 0 0
7 96 1 0 0 0 0
7 97 1 0 0 0 0
M END
> <DATABASE_ID>
NP0030982
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C6=C(C([H])([H])C([H])([H])[C@@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])O[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]5(O[C@]7(OC(=O)[C@]([H])(C([H])([H])[H])C7([H])[H])C([H])([H])[C@]5([H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C6([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H92O27/c1-23-16-57(84-47(23)73)17-24(2)58(85-57)15-14-55(6)27-8-9-32-53(4,26(27)10-13-56(55,58)7)12-11-33(54(32,5)22-60)80-50-43(72)40(69)37(66)31(79-50)21-76-51-45(36(65)29(62)20-75-51)82-52-46(83-49-42(71)39(68)34(63)25(3)77-49)44(38(67)30(18-59)78-52)81-48-41(70)35(64)28(61)19-74-48/h23-25,28-46,48-52,59-72H,8-22H2,1-7H3/t23-,24+,25+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41-,42-,43-,44+,45-,46-,48+,49+,50+,51+,52+,53-,54-,55+,56+,57+,58+/m1/s1
> <INCHI_KEY>
BHVCFFZDQVHQMT-AIEZYNDVSA-N
> <FORMULA>
C58H92O27
> <MOLECULAR_WEIGHT>
1221.347
> <EXACT_MASS>
1220.582597702
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
177
> <JCHEM_AVERAGE_POLARIZABILITY>
127.6849630846688
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,2''S,4R,4'S,5'S,5''S,6''S,7''R,11''S,15''S)-5''-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6''-(hydroxymethyl)-2'',4,4',6'',11'',15''-hexamethyldispiro[bis(oxolane)-2,2':5',14''-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1''(10'')-en-5-one
> <ALOGPS_LOGP>
0.03
> <JCHEM_LOGP>
-2.068368953666665
> <ALOGPS_LOGS>
-2.66
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.183550296089717
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.753040773330438
> <JCHEM_PKA_STRONGEST_BASIC>
-3.65554237744087
> <JCHEM_POLAR_SURFACE_AREA>
411.0500000000001
> <JCHEM_REFRACTIVITY>
283.5649000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.67e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,2''S,4R,4'S,5'S,5''S,6''S,7''R,11''S,15''S)-5''-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6''-(hydroxymethyl)-2'',4,4',6'',11'',15''-hexamethyldispiro[bis(oxolane)-2,2':5',14''-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1''(10'')-en-5-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0030982 (scillasaponin E)
RDKit 3D
177187 0 0 0 0 0 0 0 0999 V2000
1.8245 -11.6312 -3.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8040 -10.5086 -3.4364 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2278 -10.9747 -3.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0075 -9.6804 -3.6973 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6163 -9.3046 -2.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6945 -8.3315 -2.8013 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8483 -8.2523 -1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0928 -8.9255 -4.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1394 -8.7158 -4.7213 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1113 -9.7564 -4.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0951 -8.6558 -4.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 -9.1839 -4.2295 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4518 -9.3109 -5.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5849 -8.0905 -6.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7339 -7.0873 -4.9907 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0361 -6.2728 -5.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6615 -6.0213 -4.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 -5.5138 -3.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2044 -6.0656 -2.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1414 -7.2743 -2.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7499 -8.0783 -3.7660 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3532 -8.7246 -3.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5842 -4.3851 -3.2643 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8519 -5.1000 -2.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0720 -3.3969 -2.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9401 -2.1553 -2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0689 -1.3783 -3.3350 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9092 -0.2445 -3.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1958 0.9987 -3.0515 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2884 0.9901 -1.9519 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 2.2081 -1.8124 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4553 2.0457 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7554 1.8279 0.5707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 2.0483 1.7126 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7172 1.1681 1.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4041 -0.1175 2.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1058 -0.0184 3.7527 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1301 -1.0017 4.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5975 1.3823 4.1180 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8762 1.3202 5.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7117 1.9132 2.9890 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1812 3.1951 3.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2442 3.1728 3.5159 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8089 3.1324 2.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2396 3.1043 2.2260 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7669 2.7998 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6823 3.9229 -0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7434 4.4376 2.7785 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1745 4.4630 2.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2067 4.6307 4.1979 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5174 5.9863 4.5894 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1323 6.0648 5.8751 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5125 5.7235 5.6829 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3010 6.0748 6.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4121 7.5991 6.9625 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6469 8.0500 6.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2353 8.3147 6.2745 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5613 8.5398 4.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 7.5068 6.4212 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5892 7.4621 7.8120 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 4.4379 4.2876 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3958 4.3219 5.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1931 4.9659 6.1165 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9174 4.0979 5.9121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 4.7320 6.1556 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7090 5.3467 4.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1334 5.7638 7.3014 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3847 5.8479 7.9911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0526 5.3477 8.3018 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0011 6.2854 9.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3251 5.2863 7.6259 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0147 6.5444 7.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4878 3.3925 -1.5654 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0030982 (scillasaponin E)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 1.825 -11.631 -3.763 0.00 0.00 C+0 HETATM 2 C UNK 0 2.804 -10.509 -3.436 0.00 0.00 C+0 HETATM 3 C UNK 0 4.228 -10.975 -3.693 0.00 0.00 C+0 HETATM 4 C UNK 0 5.008 -9.680 -3.697 0.00 0.00 C+0 HETATM 5 C UNK 0 5.616 -9.305 -2.362 0.00 0.00 C+0 HETATM 6 C UNK 0 6.694 -8.332 -2.801 0.00 0.00 C+0 HETATM 7 C UNK 0 7.848 -8.252 -1.820 0.00 0.00 C+0 HETATM 8 C UNK 0 7.093 -8.925 -4.129 0.00 0.00 C+0 HETATM 9 O UNK 0 8.139 -8.716 -4.721 0.00 0.00 O+0 HETATM 10 O UNK 0 6.111 -9.756 -4.589 0.00 0.00 O+0 HETATM 11 O UNK 0 4.095 -8.656 -4.094 0.00 0.00 O+0 HETATM 12 C UNK 0 2.750 -9.184 -4.229 0.00 0.00 C+0 HETATM 13 C UNK 0 2.452 -9.311 -5.751 0.00 0.00 C+0 HETATM 14 C UNK 0 1.585 -8.091 -6.150 0.00 0.00 C+0 HETATM 15 C UNK 0 1.734 -7.087 -4.991 0.00 0.00 C+0 HETATM 16 C UNK 0 3.036 -6.273 -5.262 0.00 0.00 C+0 HETATM 17 C UNK 0 0.662 -6.021 -4.770 0.00 0.00 C+0 HETATM 18 C UNK 0 0.456 -5.514 -3.526 0.00 0.00 C+0 HETATM 19 C UNK 0 1.204 -6.066 -2.303 0.00 0.00 C+0 HETATM 20 C UNK 0 2.141 -7.274 -2.519 0.00 0.00 C+0 HETATM 21 C UNK 0 1.750 -8.078 -3.766 0.00 0.00 C+0 HETATM 22 C UNK 0 0.353 -8.725 -3.498 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.584 -4.385 -3.264 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.852 -5.100 -2.741 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.072 -3.397 -2.185 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.940 -2.155 -2.024 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.069 -1.378 -3.335 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.909 -0.245 -3.092 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.196 0.999 -3.051 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.288 0.990 -1.952 0.00 0.00 O+0 HETATM 31 C UNK 0 0.454 2.208 -1.812 0.00 0.00 C+0 HETATM 32 C UNK 0 1.455 2.046 -0.659 0.00 0.00 C+0 HETATM 33 O UNK 0 0.755 1.828 0.571 0.00 0.00 O+0 HETATM 34 C UNK 0 1.582 2.048 1.713 0.00 0.00 C+0 HETATM 35 O UNK 0 2.717 1.168 1.718 0.00 0.00 O+0 HETATM 36 C UNK 0 2.404 -0.118 2.253 0.00 0.00 C+0 HETATM 37 C UNK 0 2.106 -0.018 3.753 0.00 0.00 C+0 HETATM 38 O UNK 0 1.130 -1.002 4.117 0.00 0.00 O+0 HETATM 39 C UNK 0 1.597 1.382 4.118 0.00 0.00 C+0 HETATM 40 O UNK 0 0.876 1.320 5.360 0.00 0.00 O+0 HETATM 41 C UNK 0 0.712 1.913 2.989 0.00 0.00 C+0 HETATM 42 O UNK 0 0.181 3.195 3.382 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.244 3.173 3.516 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.809 3.132 2.206 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.240 3.104 2.226 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.767 2.800 0.814 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.682 3.923 -0.071 0.00 0.00 O+0 HETATM 48 C UNK 0 -3.743 4.438 2.779 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.175 4.463 2.784 0.00 0.00 O+0 HETATM 50 C UNK 0 -3.207 4.631 4.198 0.00 0.00 C+0 HETATM 51 O UNK 0 -3.517 5.986 4.589 0.00 0.00 O+0 HETATM 52 C UNK 0 -4.132 6.065 5.875 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.513 5.723 5.683 0.00 0.00 O+0 HETATM 54 C UNK 0 -6.301 6.075 6.827 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.412 7.599 6.963 0.00 0.00 C+0 HETATM 56 O UNK 0 -7.647 8.050 6.384 0.00 0.00 O+0 HETATM 57 C UNK 0 -5.235 8.315 6.274 0.00 0.00 C+0 HETATM 58 O UNK 0 -5.561 8.540 4.889 0.00 0.00 O+0 HETATM 59 C UNK 0 -3.942 7.507 6.421 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.589 7.462 7.812 0.00 0.00 O+0 HETATM 61 C UNK 0 -1.685 4.438 4.288 0.00 0.00 C+0 HETATM 62 O UNK 0 -1.396 4.322 5.700 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.193 4.966 6.117 0.00 0.00 C+0 HETATM 64 O UNK 0 0.917 4.098 5.912 0.00 0.00 O+0 HETATM 65 C UNK 0 2.184 4.732 6.156 0.00 0.00 C+0 HETATM 66 C UNK 0 2.709 5.347 4.861 0.00 0.00 C+0 HETATM 67 C UNK 0 2.133 5.764 7.301 0.00 0.00 C+0 HETATM 68 O UNK 0 3.385 5.848 7.991 0.00 0.00 O+0 HETATM 69 C UNK 0 1.053 5.348 8.302 0.00 0.00 C+0 HETATM 70 O UNK 0 1.001 6.285 9.391 0.00 0.00 O+0 HETATM 71 C UNK 0 -0.325 5.286 7.626 0.00 0.00 C+0 HETATM 72 O UNK 0 -1.015 6.544 7.816 0.00 0.00 O+0 HETATM 73 C UNK 0 -0.488 3.393 -1.565 0.00 0.00 C+0 HETATM 74 O UNK 0 0.241 4.627 -1.531 0.00 0.00 O+0 HETATM 75 C UNK 0 -1.523 3.468 -2.688 0.00 0.00 C+0 HETATM 76 O UNK 0 -2.485 4.499 -2.399 0.00 0.00 O+0 HETATM 77 C UNK 0 -2.231 2.132 -2.908 0.00 0.00 C+0 HETATM 78 O UNK 0 -3.056 2.248 -4.081 0.00 0.00 O+0 HETATM 79 C UNK 0 -1.663 -2.247 -4.489 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.484 -1.432 -5.806 0.00 0.00 C+0 HETATM 81 C UNK 0 -3.192 -2.412 -4.297 0.00 0.00 C+0 HETATM 82 O UNK 0 -3.768 -3.288 -5.257 0.00 0.00 O+0 HETATM 83 C UNK 0 -0.810 -3.573 -4.596 0.00 0.00 C+0 HETATM 84 C UNK 0 -1.196 -4.532 -5.732 0.00 0.00 C+0 HETATM 85 C UNK 0 -0.075 -5.537 -5.998 0.00 0.00 C+0 HETATM 86 H UNK 0 0.784 -11.339 -3.622 0.00 0.00 H+0 HETATM 87 H UNK 0 1.940 -11.999 -4.787 0.00 0.00 H+0 HETATM 88 H UNK 0 2.007 -12.485 -3.100 0.00 0.00 H+0 HETATM 89 H UNK 0 2.714 -10.277 -2.366 0.00 0.00 H+0 HETATM 90 H UNK 0 4.308 -11.469 -4.670 0.00 0.00 H+0 HETATM 91 H UNK 0 4.583 -11.692 -2.946 0.00 0.00 H+0 HETATM 92 H UNK 0 6.068 -10.179 -1.877 0.00 0.00 H+0 HETATM 93 H UNK 0 4.907 -8.842 -1.669 0.00 0.00 H+0 HETATM 94 H UNK 0 6.273 -7.336 -2.985 0.00 0.00 H+0 HETATM 95 H UNK 0 7.502 -7.915 -0.838 0.00 0.00 H+0 HETATM 96 H UNK 0 8.608 -7.547 -2.175 0.00 0.00 H+0 HETATM 97 H UNK 0 8.340 -9.224 -1.697 0.00 0.00 H+0 HETATM 98 H UNK 0 3.378 -9.316 -6.337 0.00 0.00 H+0 HETATM 99 H UNK 0 1.893 -10.214 -6.008 0.00 0.00 H+0 HETATM 100 H UNK 0 1.905 -7.682 -7.115 0.00 0.00 H+0 HETATM 101 H UNK 0 0.544 -8.410 -6.277 0.00 0.00 H+0 HETATM 102 H UNK 0 2.885 -5.567 -6.089 0.00 0.00 H+0 HETATM 103 H UNK 0 3.882 -6.892 -5.570 0.00 0.00 H+0 HETATM 104 H UNK 0 3.351 -5.677 -4.399 0.00 0.00 H+0 HETATM 105 H UNK 0 0.462 -6.365 -1.553 0.00 0.00 H+0 HETATM 106 H UNK 0 1.802 -5.267 -1.848 0.00 0.00 H+0 HETATM 107 H UNK 0 2.127 -7.910 -1.625 0.00 0.00 H+0 HETATM 108 H UNK 0 3.171 -6.907 -2.589 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.444 -7.995 -3.333 0.00 0.00 H+0 HETATM 110 H UNK 0 0.019 -9.358 -4.324 0.00 0.00 H+0 HETATM 111 H UNK 0 0.385 -9.341 -2.593 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.659 -4.415 -2.493 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.644 -5.652 -1.816 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.244 -5.830 -3.456 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.009 -3.890 -1.207 0.00 0.00 H+0 HETATM 116 H UNK 0 0.948 -3.074 -2.436 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.928 -2.414 -1.628 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.494 -1.510 -1.258 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.063 -1.050 -3.635 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.647 1.113 -3.995 0.00 0.00 H+0 HETATM 121 H UNK 0 1.036 2.372 -2.729 0.00 0.00 H+0 HETATM 122 H UNK 0 2.089 1.172 -0.845 0.00 0.00 H+0 HETATM 123 H UNK 0 2.089 2.937 -0.588 0.00 0.00 H+0 HETATM 124 H UNK 0 1.971 3.073 1.658 0.00 0.00 H+0 HETATM 125 H UNK 0 3.270 -0.770 2.095 0.00 0.00 H+0 HETATM 126 H UNK 0 1.572 -0.564 1.694 0.00 0.00 H+0 HETATM 127 H UNK 0 3.006 -0.236 4.339 0.00 0.00 H+0 HETATM 128 H UNK 0 0.749 -0.672 4.958 0.00 0.00 H+0 HETATM 129 H UNK 0 2.447 2.058 4.274 0.00 0.00 H+0 HETATM 130 H UNK 0 0.670 2.258 5.573 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.111 1.209 2.804 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.538 2.281 4.087 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.563 2.271 2.865 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.815 2.485 0.850 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.183 1.990 0.365 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.405 4.523 0.205 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.405 5.276 2.157 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.445 5.086 3.491 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.719 3.925 4.867 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.676 5.344 6.565 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.840 5.633 7.719 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.289 5.620 6.701 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.454 7.850 8.028 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.403 8.558 5.583 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.121 9.306 6.727 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.601 7.663 4.459 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.125 8.009 5.891 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.665 7.123 7.846 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.190 5.325 3.871 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.069 5.901 5.555 0.00 0.00 H+0 HETATM 151 H UNK 0 2.874 3.926 6.431 0.00 0.00 H+0 HETATM 152 H UNK 0 3.711 5.764 4.997 0.00 0.00 H+0 HETATM 153 H UNK 0 2.751 4.592 4.069 0.00 0.00 H+0 HETATM 154 H UNK 0 2.048 6.141 4.500 0.00 0.00 H+0 HETATM 155 H UNK 0 1.911 6.771 6.929 0.00 0.00 H+0 HETATM 156 H UNK 0 4.053 6.178 7.363 0.00 0.00 H+0 HETATM 157 H UNK 0 1.308 4.370 8.729 0.00 0.00 H+0 HETATM 158 H UNK 0 1.931 6.375 9.687 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.940 4.533 8.133 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.626 6.889 8.656 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.002 3.291 -0.604 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.437 5.330 -1.576 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.039 3.789 -3.619 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.913 4.264 -1.541 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.910 1.916 -2.075 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.547 3.086 -3.976 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.424 -1.281 -6.038 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.948 -1.925 -6.665 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.944 -0.440 -5.728 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.697 -1.444 -4.412 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.456 -2.773 -3.304 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.731 -3.251 -5.127 0.00 0.00 H+0 HETATM 173 H UNK 0 0.195 -3.204 -4.871 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.393 -4.000 -6.667 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.112 -5.081 -5.493 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.512 -6.385 -6.537 0.00 0.00 H+0 HETATM 177 H UNK 0 0.652 -5.072 -6.675 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 3 12 1 89 CONECT 3 4 2 90 91 CONECT 4 11 3 10 5 CONECT 5 6 4 92 93 CONECT 6 8 5 7 94 CONECT 7 6 95 96 97 CONECT 8 6 10 9 CONECT 9 8 CONECT 10 4 8 CONECT 11 12 4 CONECT 12 11 2 13 21 CONECT 13 14 12 98 99 CONECT 14 13 15 100 101 CONECT 15 21 14 17 16 CONECT 16 15 102 103 104 CONECT 17 85 18 15 CONECT 18 23 17 19 CONECT 19 18 20 105 106 CONECT 20 21 19 107 108 CONECT 21 15 12 20 22 CONECT 22 21 109 110 111 CONECT 23 25 83 18 24 CONECT 24 23 112 113 114 CONECT 25 26 23 115 116 CONECT 26 27 25 117 118 CONECT 27 26 79 28 119 CONECT 28 27 29 CONECT 29 30 77 28 120 CONECT 30 31 29 CONECT 31 73 30 32 121 CONECT 32 33 31 122 123 CONECT 33 32 34 CONECT 34 41 35 33 124 CONECT 35 36 34 CONECT 36 37 35 125 126 CONECT 37 39 36 38 127 CONECT 38 37 128 CONECT 39 41 37 40 129 CONECT 40 39 130 CONECT 41 34 39 42 131 CONECT 42 41 43 CONECT 43 61 44 42 132 CONECT 44 45 43 CONECT 45 48 44 46 133 CONECT 46 47 45 134 135 CONECT 47 46 136 CONECT 48 50 45 49 137 CONECT 49 48 138 CONECT 50 61 48 51 139 CONECT 51 52 50 CONECT 52 51 59 53 140 CONECT 53 54 52 CONECT 54 55 53 141 142 CONECT 55 56 57 54 143 CONECT 56 55 144 CONECT 57 58 59 55 145 CONECT 58 57 146 CONECT 59 60 52 57 147 CONECT 60 59 148 CONECT 61 43 50 62 149 CONECT 62 63 61 CONECT 63 62 71 64 150 CONECT 64 63 65 CONECT 65 67 64 66 151 CONECT 66 65 152 153 154 CONECT 67 65 69 68 155 CONECT 68 67 156 CONECT 69 70 67 71 157 CONECT 70 69 158 CONECT 71 69 63 72 159 CONECT 72 71 160 CONECT 73 75 31 74 161 CONECT 74 73 162 CONECT 75 73 76 77 163 CONECT 76 75 164 CONECT 77 78 29 75 165 CONECT 78 77 166 CONECT 79 27 83 81 80 CONECT 80 79 167 168 169 CONECT 81 79 82 170 171 CONECT 82 81 172 CONECT 83 79 23 84 173 CONECT 84 83 85 174 175 CONECT 85 84 17 176 177 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 3 CONECT 91 3 CONECT 92 5 CONECT 93 5 CONECT 94 6 CONECT 95 7 CONECT 96 7 CONECT 97 7 CONECT 98 13 CONECT 99 13 CONECT 100 14 CONECT 101 14 CONECT 102 16 CONECT 103 16 CONECT 104 16 CONECT 105 19 CONECT 106 19 CONECT 107 20 CONECT 108 20 CONECT 109 22 CONECT 110 22 CONECT 111 22 CONECT 112 24 CONECT 113 24 CONECT 114 24 CONECT 115 25 CONECT 116 25 CONECT 117 26 CONECT 118 26 CONECT 119 27 CONECT 120 29 CONECT 121 31 CONECT 122 32 CONECT 123 32 CONECT 124 34 CONECT 125 36 CONECT 126 36 CONECT 127 37 CONECT 128 38 CONECT 129 39 CONECT 130 40 CONECT 131 41 CONECT 132 43 CONECT 133 45 CONECT 134 46 CONECT 135 46 CONECT 136 47 CONECT 137 48 CONECT 138 49 CONECT 139 50 CONECT 140 52 CONECT 141 54 CONECT 142 54 CONECT 143 55 CONECT 144 56 CONECT 145 57 CONECT 146 58 CONECT 147 59 CONECT 148 60 CONECT 149 61 CONECT 150 63 CONECT 151 65 CONECT 152 66 CONECT 153 66 CONECT 154 66 CONECT 155 67 CONECT 156 68 CONECT 157 69 CONECT 158 70 CONECT 159 71 CONECT 160 72 CONECT 161 73 CONECT 162 74 CONECT 163 75 CONECT 164 76 CONECT 165 77 CONECT 166 78 CONECT 167 80 CONECT 168 80 CONECT 169 80 CONECT 170 81 CONECT 171 81 CONECT 172 82 CONECT 173 83 CONECT 174 84 CONECT 175 84 CONECT 176 85 CONECT 177 85 MASTER 0 0 0 0 0 0 0 0 177 0 374 0 END SMILES for NP0030982 (scillasaponin E)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C6=C(C([H])([H])C([H])([H])[C@@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])O[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]5(O[C@]7(OC(=O)[C@]([H])(C([H])([H])[H])C7([H])[H])C([H])([H])[C@]5([H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C6([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0030982 (scillasaponin E)InChI=1S/C58H92O27/c1-23-16-57(84-47(23)73)17-24(2)58(85-57)15-14-55(6)27-8-9-32-53(4,26(27)10-13-56(55,58)7)12-11-33(54(32,5)22-60)80-50-43(72)40(69)37(66)31(79-50)21-76-51-45(36(65)29(62)20-75-51)82-52-46(83-49-42(71)39(68)34(63)25(3)77-49)44(38(67)30(18-59)78-52)81-48-41(70)35(64)28(61)19-74-48/h23-25,28-46,48-52,59-72H,8-22H2,1-7H3/t23-,24+,25+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41-,42-,43-,44+,45-,46-,48+,49+,50+,51+,52+,53-,54-,55+,56+,57+,58+/m1/s1 3D Structure for NP0030982 (scillasaponin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H92O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1221.3470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1220.58260 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,2''S,4R,4'S,5'S,5''S,6''S,7''R,11''S,15''S)-5''-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6''-(hydroxymethyl)-2'',4,4',6'',11'',15''-hexamethyldispiro[bis(oxolane)-2,2':5',14''-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1''(10'')-en-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,2''S,4R,4'S,5'S,5''S,6''S,7''R,11''S,15''S)-5''-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6''-(hydroxymethyl)-2'',4,4',6'',11'',15''-hexamethyldispiro[bis(oxolane)-2,2':5',14''-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1''(10'')-en-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C6=C(C([H])([H])C([H])([H])[C@@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])O[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]5(O[C@]7(OC(=O)[C@]([H])(C([H])([H])[H])C7([H])[H])C([H])([H])[C@]5([H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C6([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H92O27/c1-23-16-57(84-47(23)73)17-24(2)58(85-57)15-14-55(6)27-8-9-32-53(4,26(27)10-13-56(55,58)7)12-11-33(54(32,5)22-60)80-50-43(72)40(69)37(66)31(79-50)21-76-51-45(36(65)29(62)20-75-51)82-52-46(83-49-42(71)39(68)34(63)25(3)77-49)44(38(67)30(18-59)78-52)81-48-41(70)35(64)28(61)19-74-48/h23-25,28-46,48-52,59-72H,8-22H2,1-7H3/t23-,24+,25+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41-,42-,43-,44+,45-,46-,48+,49+,50+,51+,52+,53-,54-,55+,56+,57+,58+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BHVCFFZDQVHQMT-AIEZYNDVSA-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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