Showing NP-Card for scillanostaside F (NP0041939)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:43:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:16:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0041939 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | scillanostaside F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | scillanostaside F is found in Scilla scilloides DRUCE (Liliaceae). scillanostaside F was first documented in 2012 (Ono, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0041939 (scillanostaside F)
Mrv1652306212101433D
199209 0 0 0 0 999 V2000
-4.0004 -11.5868 5.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2156 -11.0559 4.7488 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1845 -9.5350 4.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6798 -8.8482 5.5925 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5073 -8.9248 3.4601 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0115 -9.2116 3.4343 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4393 -7.9659 2.7666 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5330 -8.1401 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3454 -6.8765 3.3759 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9666 -6.5767 4.8643 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1924 -5.0691 5.1069 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0459 -4.5858 3.9191 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5332 -4.8833 4.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0421 -3.1115 3.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2360 -2.7291 2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4017 -3.7773 1.1217 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2689 -5.2623 1.5101 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4002 -5.4486 2.7583 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.2417 -1.2405 1.7771 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8221 -0.9618 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2821 -1.0057 0.6541 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4661 0.4591 0.2874 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8912 1.3170 1.4763 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.2204 3.1743 0.6815 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.3232 1.4031 2.8422 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.8732 2.7883 4.0322 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.3715 3.1133 4.3170 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.0129 2.9341 3.6358 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9646 3.1673 4.5904 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8756 1.5375 3.0338 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6710 1.4703 2.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5677 3.5620 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3565 7.0928 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8723 3.6944 2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4176 -0.0424 -6.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0041939 (scillanostaside F)
RDKit 3D
199209 0 0 0 0 0 0 0 0999 V2000
-4.0004 -11.5868 5.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2156 -11.0559 4.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
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44148 1 0
M END
3D SDF for NP0041939 (scillanostaside F)
Mrv1652306212101433D
199209 0 0 0 0 999 V2000
-4.0004 -11.5868 5.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2156 -11.0559 4.7488 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.5073 -8.9248 3.4601 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0115 -9.2116 3.4343 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4393 -7.9659 2.7666 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5330 -8.1401 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3454 -6.8765 3.3759 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.1924 -5.0691 5.1069 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0459 -4.5858 3.9191 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5332 -4.8833 4.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0421 -3.1115 3.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2360 -2.7291 2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4017 -3.7773 1.1217 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2689 -5.2623 1.5101 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4002 -5.4486 2.7583 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0635 -4.9876 2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2417 -1.2405 1.7771 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8221 -0.9618 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2821 -1.0057 0.6541 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4661 0.4591 0.2874 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8912 1.3170 1.4763 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9338 2.6869 1.0622 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2576 4.6120 0.4134 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9529 5.4594 -0.6558 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1848 6.7972 -0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0880 5.5641 -1.9236 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.1222 2.3305 -3.3820 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.3186 0.5751 -4.0806 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7970 0.2360 -4.3135 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4945 0.0423 -3.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5925 -0.5404 -3.3177 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2142 -1.5727 -4.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6364 0.0107 -2.5534 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5276 -1.1060 -2.3784 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8119 -0.8587 -1.7988 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4988 -2.1109 -1.8666 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8402 -2.0591 -1.3689 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4979 -3.4267 -1.6089 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8846 -4.4499 -0.8233 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8429 -1.6780 0.1131 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1863 -1.5353 0.5989 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1190 -0.3429 0.3107 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0203 -0.1347 1.7339 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0932 1.2357 2.1374 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3232 1.4031 2.8422 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5014 2.7300 3.3447 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8732 2.7883 4.0322 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1071 4.0749 4.5991 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3715 3.1133 4.3170 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4555 4.4778 4.7485 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0129 2.9341 3.6358 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9646 3.1673 4.5904 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8756 1.5375 3.0338 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6710 1.4703 2.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7255 -0.3633 -0.3344 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1784 0.9657 -0.2796 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 1.2344 -3.2872 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7125 0.7951 -4.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5246 1.7598 -5.2374 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7175 2.4701 -6.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4077 3.5280 -6.8520 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2655 4.8264 -6.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8834 3.1988 -7.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3159 3.8015 -8.3820 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0438 1.6821 -7.2721 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4033 1.3554 -7.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6726 1.0084 -5.9475 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8334 0.9923 -5.0865 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7123 4.9519 -1.6360 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8557 5.1216 -2.5024 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1736 5.3066 -0.2182 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2406 6.7349 -0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2453 4.7135 0.8307 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7262 5.0914 2.1375 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9134 1.1925 2.6944 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6479 1.8197 3.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6614 2.0740 2.4501 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6506 1.9041 3.4364 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6487 -0.3376 2.9934 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7323 -0.6307 4.1850 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8439 -2.0795 4.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7378 -2.3952 5.7744 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6481 -7.5010 3.3568 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0375 -11.2364 5.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5576 -11.2547 6.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0085 -12.6811 5.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6716 -11.4187 3.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1859 -11.4232 4.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0042 -9.3472 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6122 -9.3131 4.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7788 -10.1447 2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6143 -7.8283 3.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0147 -9.0544 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0560 -7.3173 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5684 -8.2140 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0842 -6.8077 5.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5784 -7.1536 5.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6759 -4.9137 6.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2267 -4.5508 5.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2039 -4.7604 3.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6916 -5.8837 4.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8884 -4.1931 5.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6494 -3.5793 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3807 -3.6551 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2703 -5.6811 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8605 -5.8081 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7777 -5.2786 3.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1619 -3.9057 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 -5.4263 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5814 -1.6223 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7004 0.0488 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0466 -1.1245 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9945 -1.5418 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2562 -1.4115 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2315 0.5253 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5544 0.8550 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8869 0.9830 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9595 2.7664 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6388 3.0215 -2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4578 3.6529 -3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3191 2.4105 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5626 2.9169 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4852 4.9829 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5677 3.5620 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9449 5.0488 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3565 7.0928 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6363 6.3831 -1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 6.6790 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2227 4.3329 -3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2289 2.9274 -4.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8774 0.7146 -5.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2900 1.0615 -4.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8928 -0.6750 -4.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3865 -0.2713 -3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2469 -1.0218 -2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6104 -1.9484 -3.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2773 0.3281 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3517 -0.1430 -2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4040 -1.3210 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5628 -3.3970 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3888 -3.7114 -2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2797 -5.2922 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3525 -2.4490 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0898 -1.2142 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7357 0.4567 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0878 1.9044 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5163 3.4420 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6648 2.5698 3.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9403 2.0364 4.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0254 4.0686 4.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4092 2.4863 5.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4067 4.6554 4.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8723 3.6944 2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2267 3.9904 5.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7824 0.7822 3.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9340 1.6705 2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0513 -1.0148 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8370 1.0805 0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0836 1.6220 -2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9444 2.4645 -4.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8745 3.6711 -7.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7012 5.6708 -6.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7527 4.7538 -5.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 5.0410 -5.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5507 3.5756 -6.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2447 4.7675 -8.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4092 1.3051 -8.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6187 1.9499 -8.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4176 -0.0424 -6.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5765 0.7969 -5.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9794 5.6770 -2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4919 4.4132 -2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1982 4.9535 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7167 7.0678 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2418 5.1443 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8689 6.0574 2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0141 1.8614 4.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5469 1.2484 4.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9658 2.8475 3.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2060 1.8735 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9205 3.1395 2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8918 2.4631 4.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6412 -0.7169 3.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6776 -0.4295 3.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0284 -0.0382 5.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
61 62 1 0 0 0 0
67 65 1 0 0 0 0
65 63 1 0 0 0 0
63 60 1 0 0 0 0
60 59 1 0 0 0 0
59 58 1 0 0 0 0
63 64 1 0 0 0 0
65 66 1 0 0 0 0
26 87 1 0 0 0 0
87 85 1 0 0 0 0
85 83 1 0 0 0 0
83 28 1 0 0 0 0
28 27 1 0 0 0 0
27 26 1 0 0 0 0
85 86 1 0 0 0 0
77 79 1 0 0 0 0
83 84 1 0 0 0 0
29 30 1 0 0 0 0
79 81 1 0 0 0 0
87 88 1 0 0 0 0
81 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 77 1 0 0 0 0
73 72 1 0 0 0 0
79 80 1 0 0 0 0
67 68 1 0 0 0 0
49 69 1 0 0 0 0
69 56 1 0 0 0 0
56 54 1 0 0 0 0
54 51 1 0 0 0 0
51 50 1 0 0 0 0
50 49 1 0 0 0 0
9 18 1 0 0 0 0
9 10 1 0 0 0 0
14 12 1 0 0 0 0
18 17 1 0 0 0 0
17 16 1 0 0 0 0
94 95 1 0 0 0 0
20 22 1 0 0 0 0
95 14 1 0 0 0 0
18 19 1 6 0 0 0
22 23 1 0 0 0 0
15 14 2 0 0 0 0
93 89 1 0 0 0 0
89 24 1 0 0 0 0
23 24 1 0 0 0 0
20 93 1 0 0 0 0
20 21 1 6 0 0 0
18 12 1 0 0 0 0
20 15 1 0 0 0 0
93 94 1 0 0 0 0
15 16 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
93197 1 1 0 0 0
54 55 1 0 0 0 0
12 13 1 1 0 0 0
34 36 1 0 0 0 0
24 25 1 0 0 0 0
36 38 1 0 0 0 0
89 91 1 6 0 0 0
38 31 1 0 0 0 0
89 90 1 0 0 0 0
31 32 1 0 0 0 0
7 8 1 0 0 0 0
32 33 1 0 0 0 0
5 3 1 0 0 0 0
33 34 1 0 0 0 0
3 2 1 0 0 0 0
31 30 1 0 0 0 0
2 1 1 0 0 0 0
36 37 1 0 0 0 0
3 4 2 0 0 0 0
95 96 2 0 0 0 0
9 97 1 1 0 0 0
56 57 1 0 0 0 0
69 70 1 0 0 0 0
58 67 1 0 0 0 0
97 5 1 0 0 0 0
40 71 1 0 0 0 0
71 47 1 0 0 0 0
47 45 1 0 0 0 0
45 42 1 0 0 0 0
42 41 1 0 0 0 0
41 40 1 0 0 0 0
45 46 1 0 0 0 0
47 48 1 0 0 0 0
71 72 1 0 0 0 0
5 6 1 0 0 0 0
52 53 1 0 0 0 0
6 7 1 0 0 0 0
91 92 1 0 0 0 0
9 7 1 0 0 0 0
43 44 1 0 0 0 0
60 61 1 0 0 0 0
58 57 1 0 0 0 0
51 52 1 0 0 0 0
49 48 1 0 0 0 0
77 78 1 0 0 0 0
75 76 1 0 0 0 0
81 82 1 0 0 0 0
34 35 1 0 0 0 0
38 39 1 0 0 0 0
28 29 1 0 0 0 0
26 25 1 0 0 0 0
42 43 1 0 0 0 0
40 39 1 0 0 0 0
58160 1 6 0 0 0
63165 1 1 0 0 0
64166 1 0 0 0 0
65167 1 6 0 0 0
66168 1 0 0 0 0
67169 1 1 0 0 0
68170 1 0 0 0 0
61162 1 0 0 0 0
61163 1 0 0 0 0
60161 1 6 0 0 0
62164 1 0 0 0 0
49152 1 6 0 0 0
54157 1 1 0 0 0
55158 1 0 0 0 0
56159 1 6 0 0 0
69171 1 1 0 0 0
70172 1 0 0 0 0
52154 1 0 0 0 0
52155 1 0 0 0 0
51153 1 6 0 0 0
82184 1 0 0 0 0
78180 1 0 0 0 0
77179 1 1 0 0 0
73174 1 1 0 0 0
76176 1 0 0 0 0
76177 1 0 0 0 0
76178 1 0 0 0 0
75175 1 6 0 0 0
81183 1 6 0 0 0
79181 1 6 0 0 0
80182 1 0 0 0 0
37142 1 0 0 0 0
35140 1 0 0 0 0
34139 1 6 0 0 0
31136 1 1 0 0 0
33137 1 0 0 0 0
33138 1 0 0 0 0
38143 1 6 0 0 0
36141 1 1 0 0 0
5103 1 6 0 0 0
6104 1 0 0 0 0
6105 1 0 0 0 0
7106 1 6 0 0 0
26132 1 1 0 0 0
83185 1 6 0 0 0
85187 1 1 0 0 0
86188 1 0 0 0 0
87189 1 6 0 0 0
29134 1 0 0 0 0
29135 1 0 0 0 0
28133 1 6 0 0 0
84186 1 0 0 0 0
88190 1 0 0 0 0
94198 1 0 0 0 0
94199 1 0 0 0 0
17119 1 0 0 0 0
17120 1 0 0 0 0
22127 1 0 0 0 0
22128 1 0 0 0 0
23129 1 0 0 0 0
23130 1 0 0 0 0
24131 1 1 0 0 0
21124 1 0 0 0 0
21125 1 0 0 0 0
21126 1 0 0 0 0
11112 1 0 0 0 0
11113 1 0 0 0 0
10110 1 0 0 0 0
10111 1 0 0 0 0
19121 1 0 0 0 0
19122 1 0 0 0 0
19123 1 0 0 0 0
13114 1 0 0 0 0
13115 1 0 0 0 0
13116 1 0 0 0 0
16117 1 0 0 0 0
16118 1 0 0 0 0
91194 1 0 0 0 0
91195 1 0 0 0 0
90191 1 0 0 0 0
90192 1 0 0 0 0
90193 1 0 0 0 0
8107 1 0 0 0 0
8108 1 0 0 0 0
8109 1 0 0 0 0
2101 1 0 0 0 0
2102 1 0 0 0 0
1 98 1 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
46150 1 0 0 0 0
40144 1 6 0 0 0
45149 1 1 0 0 0
47151 1 1 0 0 0
71173 1 1 0 0 0
43146 1 0 0 0 0
43147 1 0 0 0 0
42145 1 6 0 0 0
53156 1 0 0 0 0
92196 1 0 0 0 0
44148 1 0 0 0 0
M END
> <DATABASE_ID>
NP0041939
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])[C@]([H])(OC([H])([H])[C@@]5([H])O[C@@]([H])(O[C@@]6([H])C([H])([H])C([H])([H])[C@@]7(C8=C(C(=O)C([H])([H])[C@@]7([H])[C@@]6(C([H])([H])[H])C([H])([H])O[H])[C@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]7(O[C@]([H])(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[C@@]7([H])C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C8([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])O[H])O[C@]([H])(C([H])([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/C64H102O33/c1-8-26(69)29-15-23(2)64(97-29)14-13-62(6)36-25(9-12-63(62,64)7)60(4)11-10-35(61(5,22-68)34(60)16-27(36)70)92-55-47(82)45(80)40(75)33(91-55)21-86-58-52(38(73)28(71)20-85-58)95-59-53(96-54-46(81)43(78)37(72)24(3)87-54)51(42(77)32(19-67)90-59)94-57-49(84)50(41(76)31(18-66)89-57)93-56-48(83)44(79)39(74)30(17-65)88-56/h23-24,28-35,37-59,65-68,71-84H,8-22H2,1-7H3/t23-,24+,28+,29+,30-,31-,32-,33-,34-,35+,37+,38-,39-,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-,50+,51-,52-,53-,54+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+/m1/s1
> <INCHI_KEY>
LVTKYAFKMFTRRI-JUOQLBMPSA-N
> <FORMULA>
C64H102O33
> <MOLECULAR_WEIGHT>
1399.487
> <EXACT_MASS>
1398.630335744
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_ATOM_COUNT>
199
> <JCHEM_AVERAGE_POLARIZABILITY>
142.57252383882928
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,2'S,3R,5S,5'S,6'S,7'R,11'R,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-3-{[(2S,3R,4R,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-9'-one
> <ALOGPS_LOGP>
-0.16
> <JCHEM_LOGP>
-5.040516686
> <ALOGPS_LOGS>
-1.86
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.08361543968944
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.67399682031161
> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506703873274
> <JCHEM_POLAR_SURFACE_AREA>
518.2700000000001
> <JCHEM_REFRACTIVITY>
318.6621999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.92e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,2'S,3R,5S,5'S,6'S,7'R,11'R,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-3-{[(2S,3R,4R,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-9'-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0041939 (scillanostaside F)
RDKit 3D
199209 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0041939 (scillanostaside F)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -4.000 -11.587 5.935 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.216 -11.056 4.749 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.184 -9.535 4.699 0.00 0.00 C+0 HETATM 4 O UNK 0 -3.680 -8.848 5.593 0.00 0.00 O+0 HETATM 5 C UNK 0 -2.507 -8.925 3.460 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.012 -9.212 3.434 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.439 -7.966 2.767 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.533 -8.140 1.246 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.345 -6.877 3.376 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.967 -6.577 4.864 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.192 -5.069 5.107 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.046 -4.586 3.919 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.533 -4.883 4.272 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.042 -3.111 3.521 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.236 -2.729 2.231 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.402 -3.777 1.122 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.269 -5.262 1.510 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.400 -5.449 2.758 0.00 0.00 C+0 HETATM 19 C UNK 0 0.064 -4.988 2.432 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.242 -1.240 1.777 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.822 -0.962 1.232 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.282 -1.006 0.654 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.466 0.459 0.287 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.891 1.317 1.476 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.934 2.687 1.062 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.220 3.174 0.682 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.610 2.717 -0.619 0.00 0.00 O+0 HETATM 28 C UNK 0 -5.175 3.512 -1.735 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.657 3.427 -1.984 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.937 4.380 -1.202 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.587 3.979 -0.952 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.157 4.696 0.226 0.00 0.00 O+0 HETATM 33 C UNK 0 0.258 4.612 0.413 0.00 0.00 C+0 HETATM 34 C UNK 0 0.953 5.459 -0.656 0.00 0.00 C+0 HETATM 35 O UNK 0 1.185 6.797 -0.180 0.00 0.00 O+0 HETATM 36 C UNK 0 0.088 5.564 -1.924 0.00 0.00 C+0 HETATM 37 O UNK 0 0.919 5.915 -3.043 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.664 4.255 -2.176 0.00 0.00 C+0 HETATM 39 O UNK 0 0.312 3.196 -2.257 0.00 0.00 O+0 HETATM 40 C UNK 0 0.122 2.330 -3.382 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.211 1.805 -3.354 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.319 0.575 -4.081 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.797 0.236 -4.314 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.494 0.042 -3.084 0.00 0.00 O+0 HETATM 45 C UNK 0 -0.593 -0.540 -3.318 0.00 0.00 C+0 HETATM 46 O UNK 0 -0.214 -1.573 -4.243 0.00 0.00 O+0 HETATM 47 C UNK 0 0.636 0.011 -2.553 0.00 0.00 C+0 HETATM 48 O UNK 0 1.528 -1.106 -2.378 0.00 0.00 O+0 HETATM 49 C UNK 0 2.812 -0.859 -1.799 0.00 0.00 C+0 HETATM 50 O UNK 0 3.499 -2.111 -1.867 0.00 0.00 O+0 HETATM 51 C UNK 0 4.840 -2.059 -1.369 0.00 0.00 C+0 HETATM 52 C UNK 0 5.498 -3.427 -1.609 0.00 0.00 C+0 HETATM 53 O UNK 0 4.885 -4.450 -0.823 0.00 0.00 O+0 HETATM 54 C UNK 0 4.843 -1.678 0.113 0.00 0.00 C+0 HETATM 55 O UNK 0 6.186 -1.535 0.599 0.00 0.00 O+0 HETATM 56 C UNK 0 4.119 -0.343 0.311 0.00 0.00 C+0 HETATM 57 O UNK 0 4.020 -0.135 1.734 0.00 0.00 O+0 HETATM 58 C UNK 0 4.093 1.236 2.137 0.00 0.00 C+0 HETATM 59 O UNK 0 5.323 1.403 2.842 0.00 0.00 O+0 HETATM 60 C UNK 0 5.501 2.730 3.345 0.00 0.00 C+0 HETATM 61 C UNK 0 6.873 2.788 4.032 0.00 0.00 C+0 HETATM 62 O UNK 0 7.107 4.075 4.599 0.00 0.00 O+0 HETATM 63 C UNK 0 4.372 3.113 4.317 0.00 0.00 C+0 HETATM 64 O UNK 0 4.455 4.478 4.749 0.00 0.00 O+0 HETATM 65 C UNK 0 3.013 2.934 3.636 0.00 0.00 C+0 HETATM 66 O UNK 0 1.965 3.167 4.590 0.00 0.00 O+0 HETATM 67 C UNK 0 2.876 1.538 3.034 0.00 0.00 C+0 HETATM 68 O UNK 0 1.671 1.470 2.248 0.00 0.00 O+0 HETATM 69 C UNK 0 2.725 -0.363 -0.334 0.00 0.00 C+0 HETATM 70 O UNK 0 2.178 0.966 -0.280 0.00 0.00 O+0 HETATM 71 C UNK 0 1.226 1.234 -3.287 0.00 0.00 C+0 HETATM 72 O UNK 0 1.712 0.795 -4.566 0.00 0.00 O+0 HETATM 73 C UNK 0 2.525 1.760 -5.237 0.00 0.00 C+0 HETATM 74 O UNK 0 1.718 2.470 -6.173 0.00 0.00 O+0 HETATM 75 C UNK 0 2.408 3.528 -6.852 0.00 0.00 C+0 HETATM 76 C UNK 0 2.265 4.826 -6.064 0.00 0.00 C+0 HETATM 77 C UNK 0 3.883 3.199 -7.155 0.00 0.00 C+0 HETATM 78 O UNK 0 4.316 3.801 -8.382 0.00 0.00 O+0 HETATM 79 C UNK 0 4.044 1.682 -7.272 0.00 0.00 C+0 HETATM 80 O UNK 0 5.403 1.355 -7.612 0.00 0.00 O+0 HETATM 81 C UNK 0 3.673 1.008 -5.947 0.00 0.00 C+0 HETATM 82 O UNK 0 4.833 0.992 -5.087 0.00 0.00 O+0 HETATM 83 C UNK 0 -5.712 4.952 -1.636 0.00 0.00 C+0 HETATM 84 O UNK 0 -6.856 5.122 -2.502 0.00 0.00 O+0 HETATM 85 C UNK 0 -6.174 5.307 -0.218 0.00 0.00 C+0 HETATM 86 O UNK 0 -6.241 6.735 -0.058 0.00 0.00 O+0 HETATM 87 C UNK 0 -5.245 4.713 0.831 0.00 0.00 C+0 HETATM 88 O UNK 0 -5.726 5.091 2.138 0.00 0.00 O+0 HETATM 89 C UNK 0 -2.913 1.192 2.694 0.00 0.00 C+0 HETATM 90 C UNK 0 -3.648 1.820 3.917 0.00 0.00 C+0 HETATM 91 C UNK 0 -1.661 2.074 2.450 0.00 0.00 C+0 HETATM 92 O UNK 0 -0.651 1.904 3.436 0.00 0.00 O+0 HETATM 93 C UNK 0 -2.649 -0.338 2.993 0.00 0.00 C+0 HETATM 94 C UNK 0 -1.732 -0.631 4.185 0.00 0.00 C+0 HETATM 95 C UNK 0 -1.844 -2.079 4.591 0.00 0.00 C+0 HETATM 96 O UNK 0 -1.738 -2.395 5.774 0.00 0.00 O+0 HETATM 97 O UNK 0 -2.648 -7.501 3.357 0.00 0.00 O+0 HETATM 98 H UNK 0 -5.037 -11.236 5.909 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.558 -11.255 6.880 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.008 -12.681 5.928 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.672 -11.419 3.822 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.186 -11.423 4.801 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.004 -9.347 2.579 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.612 -9.313 4.451 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.779 -10.145 2.910 0.00 0.00 H+0 HETATM 106 H UNK 0 0.614 -7.828 3.033 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.015 -9.054 0.935 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.056 -7.317 0.712 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.568 -8.214 0.899 0.00 0.00 H+0 HETATM 110 H UNK 0 0.084 -6.808 5.074 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.578 -7.154 5.565 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.676 -4.914 6.078 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.227 -4.551 5.147 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.204 -4.760 3.415 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.692 -5.884 4.681 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.888 -4.193 5.048 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.649 -3.579 0.349 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.381 -3.655 0.644 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.270 -5.681 1.661 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.861 -5.808 0.653 0.00 0.00 H+0 HETATM 121 H UNK 0 0.778 -5.279 3.209 0.00 0.00 H+0 HETATM 122 H UNK 0 0.162 -3.906 2.312 0.00 0.00 H+0 HETATM 123 H UNK 0 0.420 -5.426 1.497 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.581 -1.622 0.390 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.700 0.049 0.848 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.047 -1.125 1.987 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.994 -1.542 -0.259 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.256 -1.412 0.960 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.231 0.525 -0.494 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.554 0.855 -0.170 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.887 0.983 1.799 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.960 2.766 1.382 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.639 3.022 -2.600 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.458 3.653 -3.037 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.319 2.410 -1.775 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.563 2.917 -0.686 0.00 0.00 H+0 HETATM 137 H UNK 0 0.485 4.983 1.418 0.00 0.00 H+0 HETATM 138 H UNK 0 0.568 3.562 0.365 0.00 0.00 H+0 HETATM 139 H UNK 0 1.945 5.049 -0.873 0.00 0.00 H+0 HETATM 140 H UNK 0 0.357 7.093 0.245 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.636 6.383 -1.825 0.00 0.00 H+0 HETATM 142 H UNK 0 1.447 6.679 -2.740 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.223 4.333 -3.115 0.00 0.00 H+0 HETATM 144 H UNK 0 0.229 2.927 -4.291 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.877 0.715 -5.077 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.290 1.062 -4.837 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.893 -0.675 -4.913 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.386 -0.271 -3.313 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.247 -1.022 -2.582 0.00 0.00 H+0 HETATM 150 H UNK 0 0.610 -1.948 -3.865 0.00 0.00 H+0 HETATM 151 H UNK 0 0.277 0.328 -1.568 0.00 0.00 H+0 HETATM 152 H UNK 0 3.352 -0.143 -2.428 0.00 0.00 H+0 HETATM 153 H UNK 0 5.404 -1.321 -1.955 0.00 0.00 H+0 HETATM 154 H UNK 0 6.563 -3.397 -1.358 0.00 0.00 H+0 HETATM 155 H UNK 0 5.389 -3.711 -2.661 0.00 0.00 H+0 HETATM 156 H UNK 0 5.280 -5.292 -1.104 0.00 0.00 H+0 HETATM 157 H UNK 0 4.353 -2.449 0.720 0.00 0.00 H+0 HETATM 158 H UNK 0 6.090 -1.214 1.518 0.00 0.00 H+0 HETATM 159 H UNK 0 4.736 0.457 -0.123 0.00 0.00 H+0 HETATM 160 H UNK 0 4.088 1.904 1.267 0.00 0.00 H+0 HETATM 161 H UNK 0 5.516 3.442 2.508 0.00 0.00 H+0 HETATM 162 H UNK 0 7.665 2.570 3.307 0.00 0.00 H+0 HETATM 163 H UNK 0 6.940 2.036 4.826 0.00 0.00 H+0 HETATM 164 H UNK 0 8.025 4.069 4.930 0.00 0.00 H+0 HETATM 165 H UNK 0 4.409 2.486 5.216 0.00 0.00 H+0 HETATM 166 H UNK 0 5.407 4.655 4.926 0.00 0.00 H+0 HETATM 167 H UNK 0 2.872 3.694 2.857 0.00 0.00 H+0 HETATM 168 H UNK 0 2.227 3.990 5.052 0.00 0.00 H+0 HETATM 169 H UNK 0 2.782 0.782 3.823 0.00 0.00 H+0 HETATM 170 H UNK 0 0.934 1.671 2.878 0.00 0.00 H+0 HETATM 171 H UNK 0 2.051 -1.015 0.234 0.00 0.00 H+0 HETATM 172 H UNK 0 1.837 1.081 0.639 0.00 0.00 H+0 HETATM 173 H UNK 0 2.084 1.622 -2.728 0.00 0.00 H+0 HETATM 174 H UNK 0 2.944 2.465 -4.508 0.00 0.00 H+0 HETATM 175 H UNK 0 1.875 3.671 -7.800 0.00 0.00 H+0 HETATM 176 H UNK 0 2.701 5.671 -6.606 0.00 0.00 H+0 HETATM 177 H UNK 0 2.753 4.754 -5.086 0.00 0.00 H+0 HETATM 178 H UNK 0 1.208 5.041 -5.874 0.00 0.00 H+0 HETATM 179 H UNK 0 4.551 3.576 -6.370 0.00 0.00 H+0 HETATM 180 H UNK 0 4.245 4.768 -8.278 0.00 0.00 H+0 HETATM 181 H UNK 0 3.409 1.305 -8.084 0.00 0.00 H+0 HETATM 182 H UNK 0 5.619 1.950 -8.360 0.00 0.00 H+0 HETATM 183 H UNK 0 3.418 -0.042 -6.126 0.00 0.00 H+0 HETATM 184 H UNK 0 5.577 0.797 -5.698 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.979 5.677 -2.006 0.00 0.00 H+0 HETATM 186 H UNK 0 -7.492 4.413 -2.291 0.00 0.00 H+0 HETATM 187 H UNK 0 -7.198 4.954 -0.043 0.00 0.00 H+0 HETATM 188 H UNK 0 -6.717 7.068 -0.844 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.242 5.144 0.761 0.00 0.00 H+0 HETATM 190 H UNK 0 -5.869 6.057 2.074 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.014 1.861 4.808 0.00 0.00 H+0 HETATM 192 H UNK 0 -4.547 1.248 4.175 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.966 2.848 3.707 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.206 1.874 1.482 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.921 3.139 2.441 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.892 2.463 4.200 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.641 -0.717 3.297 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.678 -0.430 3.983 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.028 -0.038 5.056 0.00 0.00 H+0 CONECT 1 2 98 99 100 CONECT 2 3 1 101 102 CONECT 3 5 2 4 CONECT 4 3 CONECT 5 3 97 6 103 CONECT 6 5 7 104 105 CONECT 7 8 6 9 106 CONECT 8 7 107 108 109 CONECT 9 18 10 97 7 CONECT 10 9 11 110 111 CONECT 11 12 10 112 113 CONECT 12 14 18 11 13 CONECT 13 12 114 115 116 CONECT 14 12 95 15 CONECT 15 14 20 16 CONECT 16 17 15 117 118 CONECT 17 18 16 119 120 CONECT 18 9 17 19 12 CONECT 19 18 121 122 123 CONECT 20 22 93 21 15 CONECT 21 20 124 125 126 CONECT 22 20 23 127 128 CONECT 23 22 24 129 130 CONECT 24 89 23 25 131 CONECT 25 24 26 CONECT 26 87 27 25 132 CONECT 27 28 26 CONECT 28 83 27 29 133 CONECT 29 30 28 134 135 CONECT 30 29 31 CONECT 31 38 32 30 136 CONECT 32 31 33 CONECT 33 32 34 137 138 CONECT 34 36 33 35 139 CONECT 35 34 140 CONECT 36 34 38 37 141 CONECT 37 36 142 CONECT 38 36 31 39 143 CONECT 39 38 40 CONECT 40 71 41 39 144 CONECT 41 42 40 CONECT 42 45 41 43 145 CONECT 43 44 42 146 147 CONECT 44 43 148 CONECT 45 47 42 46 149 CONECT 46 45 150 CONECT 47 71 45 48 151 CONECT 48 47 49 CONECT 49 69 50 48 152 CONECT 50 51 49 CONECT 51 54 50 52 153 CONECT 52 53 51 154 155 CONECT 53 52 156 CONECT 54 56 51 55 157 CONECT 55 54 158 CONECT 56 69 54 57 159 CONECT 57 56 58 CONECT 58 59 67 57 160 CONECT 59 60 58 CONECT 60 63 59 61 161 CONECT 61 62 60 162 163 CONECT 62 61 164 CONECT 63 65 60 64 165 CONECT 64 63 166 CONECT 65 67 63 66 167 CONECT 66 65 168 CONECT 67 65 68 58 169 CONECT 68 67 170 CONECT 69 49 56 70 171 CONECT 70 69 172 CONECT 71 40 47 72 173 CONECT 72 73 71 CONECT 73 81 74 72 174 CONECT 74 73 75 CONECT 75 74 77 76 175 CONECT 76 75 176 177 178 CONECT 77 79 75 78 179 CONECT 78 77 180 CONECT 79 77 81 80 181 CONECT 80 79 182 CONECT 81 79 73 82 183 CONECT 82 81 184 CONECT 83 85 28 84 185 CONECT 84 83 186 CONECT 85 87 83 86 187 CONECT 86 85 188 CONECT 87 26 85 88 189 CONECT 88 87 190 CONECT 89 93 24 91 90 CONECT 90 89 191 192 193 CONECT 91 89 92 194 195 CONECT 92 91 196 CONECT 93 89 20 94 197 CONECT 94 95 93 198 199 CONECT 95 94 14 96 CONECT 96 95 CONECT 97 9 5 CONECT 98 1 CONECT 99 1 CONECT 100 1 CONECT 101 2 CONECT 102 2 CONECT 103 5 CONECT 104 6 CONECT 105 6 CONECT 106 7 CONECT 107 8 CONECT 108 8 CONECT 109 8 CONECT 110 10 CONECT 111 10 CONECT 112 11 CONECT 113 11 CONECT 114 13 CONECT 115 13 CONECT 116 13 CONECT 117 16 CONECT 118 16 CONECT 119 17 CONECT 120 17 CONECT 121 19 CONECT 122 19 CONECT 123 19 CONECT 124 21 CONECT 125 21 CONECT 126 21 CONECT 127 22 CONECT 128 22 CONECT 129 23 CONECT 130 23 CONECT 131 24 CONECT 132 26 CONECT 133 28 CONECT 134 29 CONECT 135 29 CONECT 136 31 CONECT 137 33 CONECT 138 33 CONECT 139 34 CONECT 140 35 CONECT 141 36 CONECT 142 37 CONECT 143 38 CONECT 144 40 CONECT 145 42 CONECT 146 43 CONECT 147 43 CONECT 148 44 CONECT 149 45 CONECT 150 46 CONECT 151 47 CONECT 152 49 CONECT 153 51 CONECT 154 52 CONECT 155 52 CONECT 156 53 CONECT 157 54 CONECT 158 55 CONECT 159 56 CONECT 160 58 CONECT 161 60 CONECT 162 61 CONECT 163 61 CONECT 164 62 CONECT 165 63 CONECT 166 64 CONECT 167 65 CONECT 168 66 CONECT 169 67 CONECT 170 68 CONECT 171 69 CONECT 172 70 CONECT 173 71 CONECT 174 73 CONECT 175 75 CONECT 176 76 CONECT 177 76 CONECT 178 76 CONECT 179 77 CONECT 180 78 CONECT 181 79 CONECT 182 80 CONECT 183 81 CONECT 184 82 CONECT 185 83 CONECT 186 84 CONECT 187 85 CONECT 188 86 CONECT 189 87 CONECT 190 88 CONECT 191 90 CONECT 192 90 CONECT 193 90 CONECT 194 91 CONECT 195 91 CONECT 196 92 CONECT 197 93 CONECT 198 94 CONECT 199 94 MASTER 0 0 0 0 0 0 0 0 199 0 418 0 END SMILES for NP0041939 (scillanostaside F)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])[C@]([H])(OC([H])([H])[C@@]5([H])O[C@@]([H])(O[C@@]6([H])C([H])([H])C([H])([H])[C@@]7(C8=C(C(=O)C([H])([H])[C@@]7([H])[C@@]6(C([H])([H])[H])C([H])([H])O[H])[C@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]7(O[C@]([H])(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[C@@]7([H])C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C8([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0041939 (scillanostaside F)InChI=1S/C64H102O33/c1-8-26(69)29-15-23(2)64(97-29)14-13-62(6)36-25(9-12-63(62,64)7)60(4)11-10-35(61(5,22-68)34(60)16-27(36)70)92-55-47(82)45(80)40(75)33(91-55)21-86-58-52(38(73)28(71)20-85-58)95-59-53(96-54-46(81)43(78)37(72)24(3)87-54)51(42(77)32(19-67)90-59)94-57-49(84)50(41(76)31(18-66)89-57)93-56-48(83)44(79)39(74)30(17-65)88-56/h23-24,28-35,37-59,65-68,71-84H,8-22H2,1-7H3/t23-,24+,28+,29+,30-,31-,32-,33-,34-,35+,37+,38-,39-,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-,50+,51-,52-,53-,54+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+/m1/s1 3D Structure for NP0041939 (scillanostaside F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C64H102O33 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1399.4870 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1398.63034 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,2'S,3R,5S,5'S,6'S,7'R,11'R,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-3-{[(2S,3R,4R,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-9'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,2'S,3R,5S,5'S,6'S,7'R,11'R,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-3-{[(2S,3R,4R,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-9'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])[C@]([H])(OC([H])([H])[C@@]5([H])O[C@@]([H])(O[C@@]6([H])C([H])([H])C([H])([H])[C@@]7(C8=C(C(=O)C([H])([H])[C@@]7([H])[C@@]6(C([H])([H])[H])C([H])([H])O[H])[C@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]7(O[C@]([H])(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[C@@]7([H])C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C8([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])O[H])O[C@]([H])(C([H])([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/C64H102O33/c1-8-26(69)29-15-23(2)64(97-29)14-13-62(6)36-25(9-12-63(62,64)7)60(4)11-10-35(61(5,22-68)34(60)16-27(36)70)92-55-47(82)45(80)40(75)33(91-55)21-86-58-52(38(73)28(71)20-85-58)95-59-53(96-54-46(81)43(78)37(72)24(3)87-54)51(42(77)32(19-67)90-59)94-57-49(84)50(41(76)31(18-66)89-57)93-56-48(83)44(79)39(74)30(17-65)88-56/h23-24,28-35,37-59,65-68,71-84H,8-22H2,1-7H3/t23-,24+,28+,29+,30-,31-,32-,33-,34-,35+,37+,38-,39-,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-,50+,51-,52-,53-,54+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LVTKYAFKMFTRRI-JUOQLBMPSA-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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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