Showing NP-Card for solanigroside C (NP0032336)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:09:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:01:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032336 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | solanigroside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | solanigroside C is found in Solanum nigrum. solanigroside C was first documented in 2006 (Zhou, X., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032336 (solanigroside C)
Mrv1652306202101093D
159168 0 0 0 0 999 V2000
-1.8707 -2.3138 7.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6969 -1.7184 6.0847 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9412 -0.6426 5.2984 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5951 -0.7136 3.9111 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5128 -1.8171 3.9116 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0768 -2.7049 4.9655 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9206 -3.4359 4.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0962 -4.3116 3.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2730 -4.3920 2.5994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2640 -5.2699 3.6858 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5286 -6.0514 2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5309 -4.5530 4.1356 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2351 -3.6516 5.3286 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4242 -2.9347 5.6620 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2825 0.6274 3.7166 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6068 0.8776 2.3645 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3109 1.6236 4.3965 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0156 2.1245 3.6440 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2201 2.2940 2.1266 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0195 2.7450 1.3619 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1735 1.7878 1.6584 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3599 2.0063 0.7178 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4381 0.9510 0.9794 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4755 1.1651 0.0257 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4040 0.0910 -0.1393 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4588 0.5205 -1.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1198 0.6407 -2.4045 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5270 2.0252 -2.6963 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3855 3.0354 -2.1602 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3009 -0.5498 -2.9510 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9108 -0.2012 -3.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4501 -0.4047 -4.4655 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0515 0.5910 -5.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6562 0.4749 -6.6637 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4545 1.5112 -7.4634 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8540 1.2837 -7.2756 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1483 0.7037 -6.8037 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7669 0.5551 -8.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3888 -0.3062 -5.9314 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0174 0.0081 -5.8726 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7971 -0.5187 -6.9403 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0613 0.4998 -7.9036 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 1.6175 -7.4241 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9206 2.7753 -7.0011 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0377 3.0574 -8.0254 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8321 1.2596 -6.3137 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9602 2.1396 -6.3555 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2849 -0.1802 -6.5151 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3152 -0.4950 -5.5620 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0959 -1.1283 -6.3475 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4596 -2.3739 -6.9732 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9083 -0.2972 -4.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3253 -1.4476 -3.8333 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0341 -1.2593 -2.4470 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3620 -2.4969 -1.8093 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 -2.5189 -0.4008 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5223 -3.8907 0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9369 -4.0497 -0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3981 -2.2547 -0.1172 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6315 -2.1046 1.2849 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8266 -0.9509 -0.7923 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2449 -0.7584 -0.6598 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4637 -0.9369 -2.2747 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8027 0.3543 -2.8065 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 -1.7073 -1.9494 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6424 -2.8438 -2.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7629 -1.2358 -0.6218 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9161 -2.2552 0.3776 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9124 1.0303 2.4297 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7393 0.8239 3.3958 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5531 1.8070 3.1667 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0055 3.2212 3.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2784 1.3186 3.9665 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5423 1.2054 5.4797 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6910 1.3489 6.3610 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0046 0.8630 5.7336 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1205 1.1584 6.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9295 -2.7406 6.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6235 -1.5470 7.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9004 -0.9683 5.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9583 -5.9842 4.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3570 -6.7550 2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7780 -5.3800 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9530 -3.9591 3.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3101 -5.2773 4.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9614 -4.2742 6.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2437 0.6137 4.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0744 1.7303 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8900 2.5363 4.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8420 3.1352 4.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4978 1.3308 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0365 2.9996 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2091 2.7333 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2737 3.7801 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8106 0.7735 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7762 3.0161 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0299 1.9241 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9815 -0.0286 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8911 -0.0733 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1025 0.6052 -2.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4448 2.1982 -3.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5396 2.1638 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5486 2.7591 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7244 -0.8669 -3.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7519 -1.4082 -4.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9415 -0.5224 -7.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2418 1.4479 -8.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2410 2.5287 -7.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9933 1.3084 -6.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8986 1.7228 -6.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9188 1.0428 -8.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5029 -1.3214 -6.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2537 -1.3128 -7.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3893 1.9639 -8.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3589 2.5332 -6.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4979 3.6848 -6.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4620 3.2816 -8.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3868 1.3723 -5.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6530 1.6815 -5.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7518 -0.2962 -7.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5199 -1.4393 -5.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9502 -1.3667 -5.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7222 -2.9944 -6.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5775 0.6247 -3.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6561 -0.4641 -2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7022 -1.7560 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 -4.6938 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2946 -3.9996 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1237 -4.9949 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0293 -3.0737 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7510 -3.0015 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3691 -0.0892 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4257 -0.7612 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0719 -1.6681 -2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7194 0.5153 -2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3976 -2.0432 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6847 -2.6781 -2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6868 -1.1141 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3727 -3.0163 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6679 0.2620 2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4114 1.9889 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3812 -0.2082 3.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1146 0.9045 4.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 3.2026 4.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7535 3.6474 2.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1771 3.9325 3.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0886 0.2971 3.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0131 0.2335 5.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2686 1.9466 5.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7957 2.4121 6.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5056 0.8280 7.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1128 0.8629 6.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 0.6420 7.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1699 2.2311 6.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
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52 53 1 0 0 0 0
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35 36 1 0 0 0 0
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3 4 1 0 0 0 0
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17 15 1 0 0 0 0
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43 42 1 0 0 0 0
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21 20 1 0 0 0 0
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2 1 1 0 0 0 0
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41 40 1 0 0 0 0
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52 39 1 0 0 0 0
28 29 1 0 0 0 0
39 37 1 0 0 0 0
37 34 1 0 0 0 0
34 33 1 0 0 0 0
33 32 1 0 0 0 0
37 38 1 0 0 0 0
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63 61 1 0 0 0 0
61 59 1 0 0 0 0
59 56 1 0 0 0 0
56 55 1 0 0 0 0
55 54 1 0 0 0 0
59 60 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
6 13 1 0 0 0 0
57 58 1 0 0 0 0
13 12 1 0 0 0 0
43 44 1 0 0 0 0
12 10 1 0 0 0 0
44 45 1 0 0 0 0
10 8 1 0 0 0 0
15 16 1 0 0 0 0
8 7 1 0 0 0 0
8 9 2 0 0 0 0
13 14 1 0 0 0 0
6 7 1 6 0 0 0
34 35 1 0 0 0 0
32 31 1 0 0 0 0
25 24 1 0 0 0 0
27 28 1 0 0 0 0
6 5 1 0 0 0 0
56 57 1 0 0 0 0
54 53 1 0 0 0 0
41118 1 6 0 0 0
46123 1 1 0 0 0
47124 1 0 0 0 0
48125 1 6 0 0 0
49126 1 0 0 0 0
50127 1 1 0 0 0
51128 1 0 0 0 0
43119 1 6 0 0 0
32110 1 6 0 0 0
37115 1 1 0 0 0
38116 1 0 0 0 0
39117 1 6 0 0 0
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16 93 1 0 0 0 0
14 91 1 0 0 0 0
M END
3D MOL for NP0032336 (solanigroside C)
RDKit 3D
159168 0 0 0 0 0 0 0 0999 V2000
-1.8707 -2.3138 7.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6969 -1.7184 6.0847 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9412 -0.6426 5.2984 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5951 -0.7136 3.9111 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5128 -1.8171 3.9116 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0768 -2.7049 4.9655 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9206 -3.4359 4.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0962 -4.3116 3.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2730 -4.3920 2.5994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2640 -5.2699 3.6858 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5286 -6.0514 2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5309 -4.5530 4.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2351 -3.6516 5.3286 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4242 -2.9347 5.6620 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2825 0.6274 3.7166 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6068 0.8776 2.3645 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3109 1.6236 4.3965 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0156 2.1245 3.6440 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2201 2.2940 2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0195 2.7450 1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1735 1.7878 1.6584 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3599 2.0063 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4381 0.9510 0.9794 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4755 1.1651 0.0257 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4040 0.0910 -0.1393 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4588 0.5205 -1.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1198 0.6407 -2.4045 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5270 2.0252 -2.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3855 3.0354 -2.1602 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3009 -0.5498 -2.9510 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9108 -0.2012 -3.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4501 -0.4047 -4.4655 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0515 0.5910 -5.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6562 0.4749 -6.6637 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4545 1.5112 -7.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8540 1.2837 -7.2756 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1483 0.7037 -6.8037 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7669 0.5551 -8.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3888 -0.3062 -5.9314 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.7971 -0.5187 -6.9403 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0613 0.4998 -7.9036 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 1.6175 -7.4241 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9206 2.7753 -7.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0377 3.0574 -8.0254 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8321 1.2596 -6.3137 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9602 2.1396 -6.3555 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2849 -0.1802 -6.5151 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3152 -0.4950 -5.5620 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0959 -1.1283 -6.3475 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4596 -2.3739 -6.9732 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9083 -0.2972 -4.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0032336 (solanigroside C)
Mrv1652306202101093D
159168 0 0 0 0 999 V2000
-1.8707 -2.3138 7.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3727 -3.0163 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6679 0.2620 2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4114 1.9889 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3812 -0.2082 3.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1146 0.9045 4.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 3.2026 4.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7535 3.6474 2.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1771 3.9325 3.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0886 0.2971 3.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0131 0.2335 5.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2686 1.9466 5.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7957 2.4121 6.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5056 0.8280 7.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1128 0.8629 6.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 0.6420 7.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1699 2.2311 6.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
39 40 1 0 0 0 0
10 11 1 0 0 0 0
52 53 1 0 0 0 0
41 50 1 0 0 0 0
35 36 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
6 2 1 0 0 0 0
76 17 1 0 0 0 0
50 48 1 0 0 0 0
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46 43 1 0 0 0 0
15 4 1 0 0 0 0
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42 41 1 0 0 0 0
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69 70 1 0 0 0 0
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71 70 1 0 0 0 0
71 21 1 0 0 0 0
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32 52 1 0 0 0 0
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21 20 1 0 0 0 0
20 19 1 0 0 0 0
19 18 1 0 0 0 0
73 18 1 0 0 0 0
67 65 1 0 0 0 0
65 30 1 0 0 0 0
30 27 1 0 0 0 0
27 26 1 0 0 0 0
73 74 1 0 0 0 0
18 17 1 0 0 0 0
76 75 1 0 0 0 0
75 74 1 0 0 0 0
26 25 1 0 0 0 0
2 1 1 0 0 0 0
21100 1 6 0 0 0
30 31 1 0 0 0 0
76 77 1 1 0 0 0
65 66 1 0 0 0 0
71 72 1 1 0 0 0
23 24 1 0 0 0 0
41 40 1 0 0 0 0
67 68 1 0 0 0 0
52 39 1 0 0 0 0
28 29 1 0 0 0 0
39 37 1 0 0 0 0
37 34 1 0 0 0 0
34 33 1 0 0 0 0
33 32 1 0 0 0 0
37 38 1 0 0 0 0
54 63 1 0 0 0 0
63 61 1 0 0 0 0
61 59 1 0 0 0 0
59 56 1 0 0 0 0
56 55 1 0 0 0 0
55 54 1 0 0 0 0
59 60 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
6 13 1 0 0 0 0
57 58 1 0 0 0 0
13 12 1 0 0 0 0
43 44 1 0 0 0 0
12 10 1 0 0 0 0
44 45 1 0 0 0 0
10 8 1 0 0 0 0
15 16 1 0 0 0 0
8 7 1 0 0 0 0
8 9 2 0 0 0 0
13 14 1 0 0 0 0
6 7 1 6 0 0 0
34 35 1 0 0 0 0
32 31 1 0 0 0 0
25 24 1 0 0 0 0
27 28 1 0 0 0 0
6 5 1 0 0 0 0
56 57 1 0 0 0 0
54 53 1 0 0 0 0
41118 1 6 0 0 0
46123 1 1 0 0 0
47124 1 0 0 0 0
48125 1 6 0 0 0
49126 1 0 0 0 0
50127 1 1 0 0 0
51128 1 0 0 0 0
43119 1 6 0 0 0
32110 1 6 0 0 0
37115 1 1 0 0 0
38116 1 0 0 0 0
39117 1 6 0 0 0
52129 1 1 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
34111 1 6 0 0 0
36114 1 0 0 0 0
25104 1 1 0 0 0
30109 1 6 0 0 0
65141 1 1 0 0 0
66142 1 0 0 0 0
67143 1 6 0 0 0
68144 1 0 0 0 0
28106 1 0 0 0 0
28107 1 0 0 0 0
27105 1 6 0 0 0
29108 1 0 0 0 0
10 84 1 1 0 0 0
12 88 1 0 0 0 0
12 89 1 0 0 0 0
13 90 1 1 0 0 0
11 85 1 0 0 0 0
11 86 1 0 0 0 0
11 87 1 0 0 0 0
2 81 1 1 0 0 0
3 82 1 6 0 0 0
4 83 1 6 0 0 0
17 94 1 1 0 0 0
15 92 1 1 0 0 0
69145 1 0 0 0 0
69146 1 0 0 0 0
23103 1 6 0 0 0
22101 1 0 0 0 0
22102 1 0 0 0 0
70147 1 0 0 0 0
70148 1 0 0 0 0
20 98 1 0 0 0 0
20 99 1 0 0 0 0
19 96 1 0 0 0 0
19 97 1 0 0 0 0
73152 1 6 0 0 0
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75155 1 0 0 0 0
75156 1 0 0 0 0
74153 1 0 0 0 0
74154 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
77157 1 0 0 0 0
77158 1 0 0 0 0
77159 1 0 0 0 0
72149 1 0 0 0 0
72150 1 0 0 0 0
72151 1 0 0 0 0
54130 1 1 0 0 0
59135 1 6 0 0 0
60136 1 0 0 0 0
61137 1 1 0 0 0
62138 1 0 0 0 0
63139 1 6 0 0 0
64140 1 0 0 0 0
57132 1 0 0 0 0
57133 1 0 0 0 0
56131 1 1 0 0 0
58134 1 0 0 0 0
44120 1 0 0 0 0
44121 1 0 0 0 0
45122 1 0 0 0 0
16 93 1 0 0 0 0
14 91 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032336
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]6([H])[C@@]7([H])[C@@]([H])(O[H])[C@]8([H])O[C@@]9(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]9([H])O[H])[C@@]([H])(C([H])([H])[H])[C@]8([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]56[H])C4([H])[H])O[C@]3([H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H82O26/c1-17-11-27(56)51(77-44(17)67)18(2)28-41(76-51)33(60)29-21-6-5-19-12-20(7-9-49(19,3)22(21)8-10-50(28,29)4)68-45-39(66)36(63)40(26(16-55)72-45)73-48-43(75-47-38(65)35(62)31(58)24(14-53)70-47)42(32(59)25(15-54)71-48)74-46-37(64)34(61)30(57)23(13-52)69-46/h17-43,45-48,52-66H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23-,24-,25-,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-,42+,43-,45-,46+,47+,48+,49+,50-,51-/m1/s1
> <INCHI_KEY>
CEOFBCAKZKYATO-QZUVWPOVSA-N
> <FORMULA>
C51H82O26
> <MOLECULAR_WEIGHT>
1111.191
> <EXACT_MASS>
1110.50943276
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
111.24146719711862
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1'R,2R,2'R,3S,3'R,4'R,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-3,3'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-6-one
> <ALOGPS_LOGP>
-1.09
> <JCHEM_LOGP>
-3.796391809333329
> <ALOGPS_LOGS>
-2.12
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.19285899163513
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754324672079457
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760352
> <JCHEM_POLAR_SURFACE_AREA>
412.8200000000001
> <JCHEM_REFRACTIVITY>
251.4622000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.46e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'R,3S,3'R,4'R,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-3,3'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-6-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032336 (solanigroside C)
RDKit 3D
159168 0 0 0 0 0 0 0 0999 V2000
-1.8707 -2.3138 7.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6969 -1.7184 6.0847 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9412 -0.6426 5.2984 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5951 -0.7136 3.9111 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5128 -1.8171 3.9116 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0768 -2.7049 4.9655 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9206 -3.4359 4.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0962 -4.3116 3.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2730 -4.3920 2.5994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2640 -5.2699 3.6858 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5286 -6.0514 2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5309 -4.5530 4.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2351 -3.6516 5.3286 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4242 -2.9347 5.6620 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2825 0.6274 3.7166 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6068 0.8776 2.3645 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3109 1.6236 4.3965 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0156 2.1245 3.6440 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2201 2.2940 2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0195 2.7450 1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1735 1.7878 1.6584 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3599 2.0063 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4381 0.9510 0.9794 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4755 1.1651 0.0257 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4040 0.0910 -0.1393 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4588 0.5205 -1.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1198 0.6407 -2.4045 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5270 2.0252 -2.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3855 3.0354 -2.1602 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3009 -0.5498 -2.9510 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9108 -0.2012 -3.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4501 -0.4047 -4.4655 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0515 0.5910 -5.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6562 0.4749 -6.6637 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4545 1.5112 -7.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8540 1.2837 -7.2756 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1483 0.7037 -6.8037 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7669 0.5551 -8.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3888 -0.3062 -5.9314 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0174 0.0081 -5.8726 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7971 -0.5187 -6.9403 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0613 0.4998 -7.9036 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 1.6175 -7.4241 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9206 2.7753 -7.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0377 3.0574 -8.0254 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8321 1.2596 -6.3137 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9602 2.1396 -6.3555 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2849 -0.1802 -6.5151 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3152 -0.4950 -5.5620 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0959 -1.1283 -6.3475 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4596 -2.3739 -6.9732 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9083 -0.2972 -4.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3253 -1.4476 -3.8333 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0341 -1.2593 -2.4470 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3620 -2.4969 -1.8093 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 -2.5189 -0.4008 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5223 -3.8907 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9369 -4.0497 -0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3981 -2.2547 -0.1172 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6315 -2.1046 1.2849 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8266 -0.9509 -0.7923 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2449 -0.7584 -0.6598 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4637 -0.9369 -2.2747 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8027 0.3543 -2.8065 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 -1.7073 -1.9494 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6424 -2.8438 -2.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7629 -1.2358 -0.6218 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9161 -2.2552 0.3776 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9124 1.0303 2.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7393 0.8239 3.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5531 1.8070 3.1667 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0055 3.2212 3.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2784 1.3186 3.9665 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5423 1.2054 5.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6910 1.3489 6.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0046 0.8630 5.7336 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1205 1.1584 6.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9295 -2.7406 6.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 -3.1064 7.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6235 -1.5470 7.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6188 -1.3042 6.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9004 -0.9683 5.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8587 -0.8920 3.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9583 -5.9842 4.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3570 -6.7550 2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7780 -5.3800 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6452 -6.6274 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9530 -3.9591 3.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3101 -5.2773 4.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9614 -4.2742 6.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5730 -2.2944 4.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2437 0.6137 4.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0744 1.7303 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8900 2.5363 4.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8420 3.1352 4.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4978 1.3308 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0365 2.9996 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2091 2.7333 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2737 3.7801 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8106 0.7735 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7762 3.0161 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0299 1.9241 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9815 -0.0286 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8911 -0.0733 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1025 0.6052 -2.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4448 2.1982 -3.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5396 2.1638 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5486 2.7591 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7244 -0.8669 -3.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7519 -1.4082 -4.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9415 -0.5224 -7.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2418 1.4479 -8.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2410 2.5287 -7.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9933 1.3084 -6.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8986 1.7228 -6.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9188 1.0428 -8.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5029 -1.3214 -6.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2537 -1.3128 -7.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3893 1.9639 -8.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3589 2.5332 -6.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4979 3.6848 -6.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4620 3.2816 -8.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3868 1.3723 -5.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6530 1.6815 -5.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7518 -0.2962 -7.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5199 -1.4393 -5.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9502 -1.3667 -5.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7222 -2.9944 -6.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5775 0.6247 -3.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6561 -0.4641 -2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7022 -1.7560 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 -4.6938 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2946 -3.9996 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1237 -4.9949 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0293 -3.0737 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7510 -3.0015 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3691 -0.0892 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4257 -0.7612 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0719 -1.6681 -2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7194 0.5153 -2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3976 -2.0432 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6847 -2.6781 -2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6868 -1.1141 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3727 -3.0163 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6679 0.2620 2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4114 1.9889 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3812 -0.2082 3.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1146 0.9045 4.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 3.2026 4.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7535 3.6474 2.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1771 3.9325 3.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0886 0.2971 3.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0131 0.2335 5.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2686 1.9466 5.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7957 2.4121 6.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5056 0.8280 7.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1128 0.8629 6.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 0.6420 7.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1699 2.2311 6.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
39 40 1 0
10 11 1 0
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46123 1 1
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50127 1 1
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64140 1 0
57132 1 0
57133 1 0
56131 1 1
58134 1 0
44120 1 0
44121 1 0
45122 1 0
16 93 1 0
14 91 1 0
M END
PDB for NP0032336 (solanigroside C)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 -1.871 -2.314 7.216 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.697 -1.718 6.085 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.941 -0.643 5.298 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.595 -0.714 3.911 0.00 0.00 C+0 HETATM 5 O UNK 0 -3.513 -1.817 3.912 0.00 0.00 O+0 HETATM 6 C UNK 0 -3.077 -2.705 4.965 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.921 -3.436 4.529 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.096 -4.312 3.508 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.273 -4.392 2.599 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.264 -5.270 3.686 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.529 -6.051 2.400 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.531 -4.553 4.136 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.235 -3.652 5.329 0.00 0.00 C+0 HETATM 14 O UNK 0 -5.424 -2.935 5.662 0.00 0.00 O+0 HETATM 15 C UNK 0 -3.283 0.627 3.717 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.607 0.878 2.365 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.311 1.624 4.396 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.016 2.124 3.644 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.220 2.294 2.127 0.00 0.00 C+0 HETATM 20 C UNK 0 0.020 2.745 1.362 0.00 0.00 C+0 HETATM 21 C UNK 0 1.174 1.788 1.658 0.00 0.00 C+0 HETATM 22 C UNK 0 2.360 2.006 0.718 0.00 0.00 C+0 HETATM 23 C UNK 0 3.438 0.951 0.979 0.00 0.00 C+0 HETATM 24 O UNK 0 4.476 1.165 0.026 0.00 0.00 O+0 HETATM 25 C UNK 0 5.404 0.091 -0.139 0.00 0.00 C+0 HETATM 26 O UNK 0 6.459 0.521 -1.007 0.00 0.00 O+0 HETATM 27 C UNK 0 6.120 0.641 -2.405 0.00 0.00 C+0 HETATM 28 C UNK 0 5.527 2.025 -2.696 0.00 0.00 C+0 HETATM 29 O UNK 0 6.386 3.035 -2.160 0.00 0.00 O+0 HETATM 30 C UNK 0 5.301 -0.550 -2.951 0.00 0.00 C+0 HETATM 31 O UNK 0 3.911 -0.201 -3.122 0.00 0.00 O+0 HETATM 32 C UNK 0 3.450 -0.405 -4.465 0.00 0.00 C+0 HETATM 33 O UNK 0 4.051 0.591 -5.288 0.00 0.00 O+0 HETATM 34 C UNK 0 3.656 0.475 -6.664 0.00 0.00 C+0 HETATM 35 C UNK 0 4.455 1.511 -7.463 0.00 0.00 C+0 HETATM 36 O UNK 0 5.854 1.284 -7.276 0.00 0.00 O+0 HETATM 37 C UNK 0 2.148 0.704 -6.804 0.00 0.00 C+0 HETATM 38 O UNK 0 1.767 0.555 -8.171 0.00 0.00 O+0 HETATM 39 C UNK 0 1.389 -0.306 -5.931 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.017 0.008 -5.873 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.797 -0.519 -6.940 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.061 0.500 -7.904 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.835 1.617 -7.424 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.921 2.775 -7.001 0.00 0.00 C+0 HETATM 45 O UNK 0 0.038 3.057 -8.025 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.832 1.260 -6.314 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.960 2.140 -6.356 0.00 0.00 O+0 HETATM 48 C UNK 0 -3.285 -0.180 -6.515 0.00 0.00 C+0 HETATM 49 O UNK 0 -4.315 -0.495 -5.562 0.00 0.00 O+0 HETATM 50 C UNK 0 -2.096 -1.128 -6.348 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.460 -2.374 -6.973 0.00 0.00 O+0 HETATM 52 C UNK 0 1.908 -0.297 -4.482 0.00 0.00 C+0 HETATM 53 O UNK 0 1.325 -1.448 -3.833 0.00 0.00 O+0 HETATM 54 C UNK 0 1.034 -1.259 -2.447 0.00 0.00 C+0 HETATM 55 O UNK 0 1.362 -2.497 -1.809 0.00 0.00 O+0 HETATM 56 C UNK 0 1.086 -2.519 -0.401 0.00 0.00 C+0 HETATM 57 C UNK 0 1.522 -3.891 0.135 0.00 0.00 C+0 HETATM 58 O UNK 0 2.937 -4.050 -0.024 0.00 0.00 O+0 HETATM 59 C UNK 0 -0.398 -2.255 -0.117 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.632 -2.105 1.285 0.00 0.00 O+0 HETATM 61 C UNK 0 -0.827 -0.951 -0.792 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.245 -0.758 -0.660 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.464 -0.937 -2.275 0.00 0.00 C+0 HETATM 64 O UNK 0 -0.803 0.354 -2.807 0.00 0.00 O+0 HETATM 65 C UNK 0 5.364 -1.707 -1.949 0.00 0.00 C+0 HETATM 66 O UNK 0 4.642 -2.844 -2.459 0.00 0.00 O+0 HETATM 67 C UNK 0 4.763 -1.236 -0.622 0.00 0.00 C+0 HETATM 68 O UNK 0 4.916 -2.255 0.378 0.00 0.00 O+0 HETATM 69 C UNK 0 3.912 1.030 2.430 0.00 0.00 C+0 HETATM 70 C UNK 0 2.739 0.824 3.396 0.00 0.00 C+0 HETATM 71 C UNK 0 1.553 1.807 3.167 0.00 0.00 C+0 HETATM 72 C UNK 0 2.006 3.221 3.617 0.00 0.00 C+0 HETATM 73 C UNK 0 0.278 1.319 3.966 0.00 0.00 C+0 HETATM 74 C UNK 0 0.542 1.205 5.480 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.691 1.349 6.361 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.005 0.863 5.734 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.120 1.158 6.763 0.00 0.00 C+0 HETATM 78 H UNK 0 -0.930 -2.741 6.854 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.426 -3.106 7.727 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.624 -1.547 7.957 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.619 -1.304 6.504 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.900 -0.968 5.191 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.859 -0.892 3.123 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.958 -5.984 4.461 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.357 -6.755 2.534 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.778 -5.380 1.571 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.645 -6.627 2.104 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.953 -3.959 3.314 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.310 -5.277 4.404 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.961 -4.274 6.188 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.573 -2.294 4.938 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.244 0.614 4.244 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.074 1.730 2.329 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.890 2.536 4.598 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.842 3.135 4.041 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.498 1.331 1.688 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.037 3.000 1.935 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.209 2.733 0.289 0.00 0.00 H+0 HETATM 99 H UNK 0 0.274 3.780 1.612 0.00 0.00 H+0 HETATM 100 H UNK 0 0.811 0.774 1.435 0.00 0.00 H+0 HETATM 101 H UNK 0 2.776 3.016 0.811 0.00 0.00 H+0 HETATM 102 H UNK 0 2.030 1.924 -0.327 0.00 0.00 H+0 HETATM 103 H UNK 0 2.982 -0.029 0.820 0.00 0.00 H+0 HETATM 104 H UNK 0 5.891 -0.073 0.827 0.00 0.00 H+0 HETATM 105 H UNK 0 7.103 0.605 -2.892 0.00 0.00 H+0 HETATM 106 H UNK 0 5.445 2.198 -3.773 0.00 0.00 H+0 HETATM 107 H UNK 0 4.540 2.164 -2.249 0.00 0.00 H+0 HETATM 108 H UNK 0 6.549 2.759 -1.236 0.00 0.00 H+0 HETATM 109 H UNK 0 5.724 -0.867 -3.913 0.00 0.00 H+0 HETATM 110 H UNK 0 3.752 -1.408 -4.795 0.00 0.00 H+0 HETATM 111 H UNK 0 3.942 -0.522 -7.025 0.00 0.00 H+0 HETATM 112 H UNK 0 4.242 1.448 -8.534 0.00 0.00 H+0 HETATM 113 H UNK 0 4.241 2.529 -7.119 0.00 0.00 H+0 HETATM 114 H UNK 0 5.993 1.308 -6.311 0.00 0.00 H+0 HETATM 115 H UNK 0 1.899 1.723 -6.486 0.00 0.00 H+0 HETATM 116 H UNK 0 0.919 1.043 -8.271 0.00 0.00 H+0 HETATM 117 H UNK 0 1.503 -1.321 -6.335 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.254 -1.313 -7.465 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.389 1.964 -8.306 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.359 2.533 -6.095 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.498 3.685 -6.806 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.462 3.282 -8.831 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.387 1.372 -5.318 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.653 1.682 -5.835 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.752 -0.296 -7.502 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.520 -1.439 -5.710 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.950 -1.367 -5.287 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.722 -2.994 -6.830 0.00 0.00 H+0 HETATM 129 H UNK 0 1.577 0.625 -3.986 0.00 0.00 H+0 HETATM 130 H UNK 0 1.656 -0.464 -2.020 0.00 0.00 H+0 HETATM 131 H UNK 0 1.702 -1.756 0.086 0.00 0.00 H+0 HETATM 132 H UNK 0 1.033 -4.694 -0.427 0.00 0.00 H+0 HETATM 133 H UNK 0 1.295 -4.000 1.199 0.00 0.00 H+0 HETATM 134 H UNK 0 3.124 -4.995 0.130 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.029 -3.074 -0.484 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.751 -3.002 1.670 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.369 -0.089 -0.295 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.426 -0.761 0.304 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.072 -1.668 -2.821 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.719 0.515 -2.502 0.00 0.00 H+0 HETATM 141 H UNK 0 6.398 -2.043 -1.806 0.00 0.00 H+0 HETATM 142 H UNK 0 3.685 -2.678 -2.345 0.00 0.00 H+0 HETATM 143 H UNK 0 3.687 -1.114 -0.750 0.00 0.00 H+0 HETATM 144 H UNK 0 4.373 -3.016 0.070 0.00 0.00 H+0 HETATM 145 H UNK 0 4.668 0.262 2.627 0.00 0.00 H+0 HETATM 146 H UNK 0 4.411 1.989 2.614 0.00 0.00 H+0 HETATM 147 H UNK 0 2.381 -0.208 3.281 0.00 0.00 H+0 HETATM 148 H UNK 0 3.115 0.905 4.423 0.00 0.00 H+0 HETATM 149 H UNK 0 2.468 3.203 4.609 0.00 0.00 H+0 HETATM 150 H UNK 0 2.753 3.647 2.942 0.00 0.00 H+0 HETATM 151 H UNK 0 1.177 3.933 3.664 0.00 0.00 H+0 HETATM 152 H UNK 0 0.089 0.297 3.610 0.00 0.00 H+0 HETATM 153 H UNK 0 1.013 0.234 5.678 0.00 0.00 H+0 HETATM 154 H UNK 0 1.269 1.947 5.825 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.796 2.412 6.619 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.506 0.828 7.309 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.113 0.863 6.411 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.933 0.642 7.711 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.170 2.231 6.985 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 3 6 1 81 CONECT 3 2 4 76 82 CONECT 4 3 5 15 83 CONECT 5 4 6 CONECT 6 2 13 7 5 CONECT 7 8 6 CONECT 8 10 7 9 CONECT 9 8 CONECT 10 11 12 8 84 CONECT 11 10 85 86 87 CONECT 12 13 10 88 89 CONECT 13 6 12 14 90 CONECT 14 13 91 CONECT 15 4 17 16 92 CONECT 16 15 93 CONECT 17 76 15 18 94 CONECT 18 19 73 17 95 CONECT 19 20 18 96 97 CONECT 20 21 19 98 99 CONECT 21 22 71 20 100 CONECT 22 23 21 101 102 CONECT 23 69 22 24 103 CONECT 24 23 25 CONECT 25 67 26 24 104 CONECT 26 27 25 CONECT 27 30 26 28 105 CONECT 28 29 27 106 107 CONECT 29 28 108 CONECT 30 65 27 31 109 CONECT 31 30 32 CONECT 32 52 33 31 110 CONECT 33 34 32 CONECT 34 37 33 35 111 CONECT 35 36 34 112 113 CONECT 36 35 114 CONECT 37 39 34 38 115 CONECT 38 37 116 CONECT 39 40 52 37 117 CONECT 40 39 41 CONECT 41 50 42 40 118 CONECT 42 43 41 CONECT 43 46 42 44 119 CONECT 44 43 45 120 121 CONECT 45 44 122 CONECT 46 48 43 47 123 CONECT 47 46 124 CONECT 48 50 46 49 125 CONECT 49 48 126 CONECT 50 41 48 51 127 CONECT 51 50 128 CONECT 52 53 32 39 129 CONECT 53 52 54 CONECT 54 63 55 53 130 CONECT 55 56 54 CONECT 56 59 55 57 131 CONECT 57 58 56 132 133 CONECT 58 57 134 CONECT 59 61 56 60 135 CONECT 60 59 136 CONECT 61 63 59 62 137 CONECT 62 61 138 CONECT 63 54 61 64 139 CONECT 64 63 140 CONECT 65 67 30 66 141 CONECT 66 65 142 CONECT 67 25 65 68 143 CONECT 68 67 144 CONECT 69 23 70 145 146 CONECT 70 69 71 147 148 CONECT 71 70 21 73 72 CONECT 72 71 149 150 151 CONECT 73 71 18 74 152 CONECT 74 73 75 153 154 CONECT 75 76 74 155 156 CONECT 76 17 3 75 77 CONECT 77 76 157 158 159 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 3 CONECT 83 4 CONECT 84 10 CONECT 85 11 CONECT 86 11 CONECT 87 11 CONECT 88 12 CONECT 89 12 CONECT 90 13 CONECT 91 14 CONECT 92 15 CONECT 93 16 CONECT 94 17 CONECT 95 18 CONECT 96 19 CONECT 97 19 CONECT 98 20 CONECT 99 20 CONECT 100 21 CONECT 101 22 CONECT 102 22 CONECT 103 23 CONECT 104 25 CONECT 105 27 CONECT 106 28 CONECT 107 28 CONECT 108 29 CONECT 109 30 CONECT 110 32 CONECT 111 34 CONECT 112 35 CONECT 113 35 CONECT 114 36 CONECT 115 37 CONECT 116 38 CONECT 117 39 CONECT 118 41 CONECT 119 43 CONECT 120 44 CONECT 121 44 CONECT 122 45 CONECT 123 46 CONECT 124 47 CONECT 125 48 CONECT 126 49 CONECT 127 50 CONECT 128 51 CONECT 129 52 CONECT 130 54 CONECT 131 56 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 65 CONECT 142 66 CONECT 143 67 CONECT 144 68 CONECT 145 69 CONECT 146 69 CONECT 147 70 CONECT 148 70 CONECT 149 72 CONECT 150 72 CONECT 151 72 CONECT 152 73 CONECT 153 74 CONECT 154 74 CONECT 155 75 CONECT 156 75 CONECT 157 77 CONECT 158 77 CONECT 159 77 MASTER 0 0 0 0 0 0 0 0 159 0 336 0 END SMILES for NP0032336 (solanigroside C)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]6([H])[C@@]7([H])[C@@]([H])(O[H])[C@]8([H])O[C@@]9(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]9([H])O[H])[C@@]([H])(C([H])([H])[H])[C@]8([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]56[H])C4([H])[H])O[C@]3([H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0032336 (solanigroside C)InChI=1S/C51H82O26/c1-17-11-27(56)51(77-44(17)67)18(2)28-41(76-51)33(60)29-21-6-5-19-12-20(7-9-49(19,3)22(21)8-10-50(28,29)4)68-45-39(66)36(63)40(26(16-55)72-45)73-48-43(75-47-38(65)35(62)31(58)24(14-53)70-47)42(32(59)25(15-54)71-48)74-46-37(64)34(61)30(57)23(13-52)69-46/h17-43,45-48,52-66H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23-,24-,25-,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-,42+,43-,45-,46+,47+,48+,49+,50-,51-/m1/s1 3D Structure for NP0032336 (solanigroside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H82O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1111.1910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1110.50943 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1'R,2R,2'R,3S,3'R,4'R,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-3,3'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-6-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1'R,2R,2'R,3S,3'R,4'R,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-3,3'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-6-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]6([H])[C@@]7([H])[C@@]([H])(O[H])[C@]8([H])O[C@@]9(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]9([H])O[H])[C@@]([H])(C([H])([H])[H])[C@]8([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]56[H])C4([H])[H])O[C@]3([H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H82O26/c1-17-11-27(56)51(77-44(17)67)18(2)28-41(76-51)33(60)29-21-6-5-19-12-20(7-9-49(19,3)22(21)8-10-50(28,29)4)68-45-39(66)36(63)40(26(16-55)72-45)73-48-43(75-47-38(65)35(62)31(58)24(14-53)70-47)42(32(59)25(15-54)71-48)74-46-37(64)34(61)30(57)23(13-52)69-46/h17-43,45-48,52-66H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23-,24-,25-,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-,42+,43-,45-,46+,47+,48+,49+,50-,51-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CEOFBCAKZKYATO-QZUVWPOVSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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