Showing NP-Card for saniculasaponin V (NP0027086)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 18:48:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:53:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0027086 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | saniculasaponin V | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | saniculasaponin V is found in Sanicula chinensis, sanicula elata var. chinensis and Sanicula elata var.chinensis Makino . saniculasaponin V was first documented in 2004 (Matsushita, A., et al.). Based on a literature review very few articles have been published on Saniculasaponin V. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0027086 (saniculasaponin V)
Mrv1652306192120483D
190198 0 0 0 0 999 V2000
8.2832 -0.7496 7.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0353 -1.5319 7.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0680 -1.8647 6.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8797 -2.6906 6.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0941 -1.3750 4.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4662 -0.2583 4.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5786 -2.3180 4.1646 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4897 -2.0180 2.7424 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9918 -3.2879 1.9928 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3995 -3.4412 2.2973 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7984 -4.7880 2.5739 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6781 -5.0906 3.9693 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5373 -4.3209 4.8172 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2864 -4.8083 6.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0228 -4.4378 4.4273 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8204 -3.4653 5.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5050 -3.9161 6.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2881 -2.7941 6.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4917 -5.0597 6.6631 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1804 -4.1212 2.9340 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5460 -4.3129 2.5260 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2502 -5.0050 2.0980 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6537 -6.3855 2.2864 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2031 -7.2687 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7200 -8.6409 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4728 -6.9952 0.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8127 -3.1671 0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7552 -2.1028 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1397 -4.5005 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3411 -2.8357 0.1366 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8269 -1.5631 0.8269 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3851 -1.2486 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2063 -0.4530 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8892 -0.0138 -1.2531 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3407 -0.7171 -0.6375 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7421 -0.1785 -1.1809 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.1248 -1.1229 -3.1944 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3655 -0.5038 -2.5497 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4517 0.8926 -2.8427 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0510 1.2179 -4.0992 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1080 1.0142 -5.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6372 1.2794 -6.4447 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5205 1.0424 -7.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3717 1.4535 -7.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9024 0.2788 -8.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1087 2.7296 -6.5760 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8077 2.9089 -7.8166 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0551 3.0835 -5.4219 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2861 4.5052 -5.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6487 4.8459 -5.7066 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9129 4.5897 -7.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1296 5.2070 -7.5283 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4734 4.6330 -8.9066 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5827 5.3146 -9.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0179 6.7512 -7.5108 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6721 7.3078 -8.7939 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9638 7.2393 -6.5018 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6803 7.3362 -7.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8909 6.3203 -5.2851 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1326 6.4219 -4.5625 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4697 2.7014 -4.0587 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4978 2.9029 -3.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2655 4.0714 -2.2688 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1881 3.8029 -1.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8928 4.8825 -0.4871 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6706 4.4819 0.3501 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3497 5.4929 1.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1051 5.1992 0.4036 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8964 6.3405 1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3121 5.5011 -0.4823 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4911 5.6731 0.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1826 -1.8263 1.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9456 -3.2660 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5110 -1.9147 2.7213 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.9502 -2.3597 3.0794 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1012 -3.7590 2.8263 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0413 -1.5252 2.3682 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9083 -0.0257 2.7970 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7572 0.1410 4.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5417 -0.6882 5.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1854 0.2622 7.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1257 -1.2361 7.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9391 -1.8812 8.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8819 -3.6543 6.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8675 -2.8974 7.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9503 -2.1644 6.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2088 -1.2211 2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4517 -4.1594 2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1454 -5.4991 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2316 -3.2706 4.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6208 -5.8446 6.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2149 -4.8024 6.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7965 -4.1858 6.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3989 -5.4531 4.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6094 -2.0025 7.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8352 -3.1655 7.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0088 -2.4084 6.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9603 -3.0618 2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0952 -3.7930 3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3742 -4.7317 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.3718 -9.3373 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3421 -8.9726 2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6314 -1.1178 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8071 -2.3853 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5720 -1.9880 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8836 -4.4562 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2053 -4.7364 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5776 -5.3323 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2187 -2.7265 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7333 -3.7005 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4484 -0.7481 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0735 -0.0630 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9146 -0.1877 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8405 1.0692 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3170 -1.7403 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 1.7591 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1373 1.6456 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2560 -0.9942 -2.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9369 0.5868 -4.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1731 6.4580 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.9258 3.4851 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2032 -1.9161 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5078 -2.5680 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0016 0.9723 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0125 0.4420 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 1.2246 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8605 -3.2887 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7616 -3.9473 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0564 -3.7453 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3613 -0.9436 3.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6514 -2.6188 4.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0534 -2.2700 4.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2453 -4.1637 3.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7746 0.5576 2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0369 0.4514 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5963 0.5362 4.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
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43 42 1 0 0 0 0
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63 42 1 0 0 0 0
24 26 2 0 0 0 0
13 14 1 0 0 0 0
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M END
3D MOL for NP0027086 (saniculasaponin V)
RDKit 3D
190198 0 0 0 0 0 0 0 0999 V2000
8.2832 -0.7496 7.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0353 -1.5319 7.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0680 -1.8647 6.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8797 -2.6906 6.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0941 -1.3750 4.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4662 -0.2583 4.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5786 -2.3180 4.1646 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4897 -2.0180 2.7424 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9918 -3.2879 1.9928 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3995 -3.4412 2.2973 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7984 -4.7880 2.5739 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6781 -5.0906 3.9693 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5373 -4.3209 4.8172 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2864 -4.8083 6.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0228 -4.4378 4.4273 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8204 -3.4653 5.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5050 -3.9161 6.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2881 -2.7941 6.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4917 -5.0597 6.6631 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1804 -4.1212 2.9340 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5460 -4.3129 2.5260 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2502 -5.0050 2.0980 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6537 -6.3855 2.2864 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2031 -7.2687 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7200 -8.6409 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4728 -6.9952 0.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8127 -3.1671 0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7552 -2.1028 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1397 -4.5005 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3411 -2.8357 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8269 -1.5631 0.8269 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3851 -1.2486 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2063 -0.4530 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8892 -0.0138 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3407 -0.7171 -0.6375 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7421 -0.1785 -1.1809 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8985 1.3512 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8186 -0.4760 -2.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1248 -1.1229 -3.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3655 -0.5038 -2.5497 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4517 0.8926 -2.8427 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0510 1.2179 -4.0992 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1080 1.0142 -5.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6372 1.2794 -6.4447 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5205 1.0424 -7.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3717 1.4535 -7.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9024 0.2788 -8.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8077 2.9089 -7.8166 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0551 3.0835 -5.4219 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2861 4.5052 -5.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8909 6.3203 -5.2851 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.4697 2.7014 -4.0587 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4978 2.9029 -3.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1881 3.8029 -1.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8928 4.8825 -0.4871 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6706 4.4819 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3497 5.4929 1.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1051 5.1992 0.4036 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8964 6.3405 1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3121 5.5011 -0.4823 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4911 5.6731 0.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5626 4.3880 -1.4963 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6314 4.8226 -2.3688 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 -0.7304 -0.9941 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1685 -2.0253 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0857 0.4072 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8811 -0.9740 -0.4560 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7457 -0.8751 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4339 -1.5035 1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1532 -0.8828 0.9229 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0447 0.5084 1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1826 -1.8263 1.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9456 -3.2660 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5110 -1.9147 2.7213 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6161 -2.8295 3.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9502 -2.3597 3.0794 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1012 -3.7590 2.8263 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0413 -1.5252 2.3682 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9083 -0.0257 2.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7572 0.1410 4.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5417 -0.6882 5.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1854 0.2622 7.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1257 -1.2361 7.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9391 -1.8812 8.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8819 -3.6543 6.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8675 -2.8974 7.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9503 -2.1644 6.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2088 -1.2211 2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4517 -4.1594 2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1454 -5.4991 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2316 -3.2706 4.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6208 -5.8446 6.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2149 -4.8024 6.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7965 -4.1858 6.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3989 -5.4531 4.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6094 -2.0025 7.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8352 -3.1655 7.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0088 -2.4084 6.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9603 -3.0618 2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0952 -3.7930 3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3742 -4.7317 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8129 -8.6353 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3718 -9.3373 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3421 -8.9726 2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6314 -1.1178 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8071 -2.3853 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5720 -1.9880 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8836 -4.4562 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2053 -4.7364 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5776 -5.3323 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2187 -2.7265 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7333 -3.7005 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4484 -0.7481 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0735 -0.0630 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9146 -0.1877 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8405 1.0692 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3170 -1.7403 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 1.7591 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0084 1.9028 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6485 0.4463 -3.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0137 -1.1531 -3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9369 0.5868 -4.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 0.5694 -6.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 0.2372 -9.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2590 3.4237 -6.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2838 3.7663 -7.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0068 2.5518 -5.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3018 4.1965 -5.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9281 4.9146 -6.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6177 4.7102 -9.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7161 3.5683 -8.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8205 4.8201 -10.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0002 7.1610 -7.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4192 7.0756 -9.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2297 8.2571 -6.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8898 7.5717 -8.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0966 6.6548 -4.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0162 5.8749 -3.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5909 3.3221 -3.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0094 4.9162 -2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6229 5.7754 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8062 4.3227 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8561 3.5437 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 5.2293 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3376 4.3505 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9723 6.2752 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1731 6.4580 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2092 6.2650 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9258 3.4851 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3578 5.0315 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2117 -2.2641 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2032 -1.9161 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7385 -2.8899 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0732 0.5846 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2519 0.1661 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5354 1.3487 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6694 -2.0317 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5606 -1.4203 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8224 0.1579 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5078 -2.5680 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3970 -1.4360 2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0016 0.9723 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0125 0.4420 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 1.2246 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8605 -3.2887 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7616 -3.9473 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0564 -3.7453 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3613 -0.9436 3.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6514 -2.6188 4.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0534 -2.2700 4.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2453 -4.1637 3.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7746 0.5576 2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0369 0.4514 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5963 0.5362 4.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
63 50 1 0
48 50 1 0
48 44 1 0
44 43 1 0
43 42 1 0
81 82 1 0
84 85 1 6
35 82 1 0
76 79 1 0
36 38 1 0
36 79 1 0
82 83 1 1
32 84 1 0
35 34 1 0
82 84 1 0
32 33 2 0
33 34 1 0
32 31 1 0
84 86 1 0
86 88 1 0
88 90 1 0
31 90 1 0
39 40 1 0
39 38 1 0
36 37 1 6
40 76 1 0
76 77 1 6
31 30 1 0
90 8 1 0
8 9 1 0
9 27 1 0
27 30 1 0
36 35 1 0
27 28 1 6
40 41 1 0
90 91 1 1
79 80 1 0
27 29 1 0
76 78 1 0
80 81 1 0
9 10 1 0
48 49 1 0
8 7 1 0
50 51 1 0
91 92 1 0
88 89 1 0
15 16 1 0
86 87 1 0
45 47 1 0
7 5 1 0
20 21 1 0
5 6 2 0
61 52 1 0
5 3 1 0
61 59 1 0
3 2 2 0
57 59 1 0
2 1 1 0
57 54 1 0
3 4 1 0
54 53 1 0
63 64 1 0
53 52 1 0
61 62 1 0
57 58 1 0
55 56 1 0
22 11 1 0
74 65 1 0
74 72 1 0
70 72 1 0
70 67 1 0
67 66 1 0
66 65 1 0
70 71 1 0
72 73 1 0
74 75 1 0
22 20 1 0
68 69 1 0
65 64 1 0
15 20 1 0
45 46 2 0
15 13 1 0
23 24 1 0
13 12 1 0
24 25 1 0
12 11 1 0
16 17 1 0
17 18 1 0
22 23 1 0
17 19 2 0
63 42 1 0
24 26 2 0
13 14 1 0
11 10 1 0
54 55 1 0
52 51 1 0
59 60 1 0
44 45 1 0
42 41 1 0
67 68 1 0
11102 1 6
15107 1 6
20111 1 1
21112 1 0
22113 1 6
14104 1 0
14105 1 0
14106 1 0
13103 1 1
62154 1 0
60152 1 0
52144 1 1
57149 1 1
58150 1 0
55146 1 0
55147 1 0
59151 1 1
61153 1 1
54145 1 1
56148 1 0
42138 1 6
48141 1 6
49142 1 0
50143 1 6
63155 1 1
44139 1 6
47140 1 0
39135 1 0
39136 1 0
40137 1 6
38133 1 0
38134 1 0
79173 1 1
80174 1 0
80175 1 0
81176 1 0
81177 1 0
35129 1 6
33126 1 0
34127 1 0
34128 1 0
37130 1 0
37131 1 0
37132 1 0
77167 1 0
77168 1 0
77169 1 0
78170 1 0
78171 1 0
78172 1 0
85181 1 0
85182 1 0
85183 1 0
83178 1 0
83179 1 0
83180 1 0
86184 1 1
88186 1 1
31125 1 6
8100 1 1
9101 1 1
30123 1 0
30124 1 0
28117 1 0
28118 1 0
28119 1 0
91188 1 0
91189 1 0
29120 1 0
29121 1 0
29122 1 0
92190 1 0
89187 1 0
87185 1 0
2 96 1 0
1 93 1 0
1 94 1 0
1 95 1 0
4 97 1 0
4 98 1 0
4 99 1 0
65156 1 6
70161 1 1
71162 1 0
72163 1 6
73164 1 0
74165 1 1
75166 1 0
68158 1 0
68159 1 0
67157 1 6
69160 1 0
25114 1 0
25115 1 0
25116 1 0
18108 1 0
18109 1 0
18110 1 0
M END
3D SDF for NP0027086 (saniculasaponin V)
Mrv1652306192120483D
190198 0 0 0 0 999 V2000
8.2832 -0.7496 7.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0353 -1.5319 7.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0680 -1.8647 6.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8797 -2.6906 6.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0941 -1.3750 4.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4662 -0.2583 4.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5786 -2.3180 4.1646 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4897 -2.0180 2.7424 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9918 -3.2879 1.9928 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3995 -3.4412 2.2973 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7984 -4.7880 2.5739 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6781 -5.0906 3.9693 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5373 -4.3209 4.8172 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2864 -4.8083 6.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0228 -4.4378 4.4273 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8204 -3.4653 5.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5050 -3.9161 6.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2881 -2.7941 6.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4917 -5.0597 6.6631 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1804 -4.1212 2.9340 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5460 -4.3129 2.5260 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2502 -5.0050 2.0980 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6537 -6.3855 2.2864 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2031 -7.2687 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7200 -8.6409 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4728 -6.9952 0.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8127 -3.1671 0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7552 -2.1028 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1397 -4.5005 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3411 -2.8357 0.1366 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8269 -1.5631 0.8269 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3851 -1.2486 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2063 -0.4530 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8892 -0.0138 -1.2531 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3407 -0.7171 -0.6375 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7421 -0.1785 -1.1809 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8985 1.3512 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8186 -0.4760 -2.7220 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1248 -1.1229 -3.1944 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3655 -0.5038 -2.5497 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4517 0.8926 -2.8427 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0510 1.2179 -4.0992 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1080 1.0142 -5.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6372 1.2794 -6.4447 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5205 1.0424 -7.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3717 1.4535 -7.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9024 0.2788 -8.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1087 2.7296 -6.5760 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8077 2.9089 -7.8166 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0551 3.0835 -5.4219 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2861 4.5052 -5.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6487 4.8459 -5.7066 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9129 4.5897 -7.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1296 5.2070 -7.5283 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4734 4.6330 -8.9066 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5827 5.3146 -9.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0179 6.7512 -7.5108 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6721 7.3078 -8.7939 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9638 7.2393 -6.5018 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6803 7.3362 -7.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8909 6.3203 -5.2851 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1326 6.4219 -4.5625 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4697 2.7014 -4.0587 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4978 2.9029 -3.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2655 4.0714 -2.2688 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1881 3.8029 -1.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8928 4.8825 -0.4871 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6706 4.4819 0.3501 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3497 5.4929 1.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1051 5.1992 0.4036 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8964 6.3405 1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3121 5.5011 -0.4823 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4911 5.6731 0.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5626 4.3880 -1.4963 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6314 4.8226 -2.3688 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 -0.7304 -0.9941 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1685 -2.0253 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0857 0.4072 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8811 -0.9740 -0.4560 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7457 -0.8751 1.0750 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4339 -1.5035 1.5465 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1532 -0.8828 0.9229 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0447 0.5084 1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1826 -1.8263 1.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9456 -3.2660 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5110 -1.9147 2.7213 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6161 -2.8295 3.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9502 -2.3597 3.0794 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1012 -3.7590 2.8263 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0413 -1.5252 2.3682 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9083 -0.0257 2.7970 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7572 0.1410 4.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5417 -0.6882 5.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1854 0.2622 7.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1257 -1.2361 7.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9391 -1.8812 8.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8819 -3.6543 6.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8675 -2.8974 7.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9503 -2.1644 6.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2088 -1.2211 2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4517 -4.1594 2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1454 -5.4991 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2316 -3.2706 4.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6208 -5.8446 6.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2149 -4.8024 6.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7965 -4.1858 6.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3989 -5.4531 4.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6094 -2.0025 7.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8352 -3.1655 7.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0088 -2.4084 6.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9603 -3.0618 2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0952 -3.7930 3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3742 -4.7317 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8129 -8.6353 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3718 -9.3373 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3421 -8.9726 2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6314 -1.1178 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8071 -2.3853 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5720 -1.9880 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8836 -4.4562 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2053 -4.7364 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5776 -5.3323 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2187 -2.7265 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7333 -3.7005 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4484 -0.7481 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0735 -0.0630 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9146 -0.1877 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8405 1.0692 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3170 -1.7403 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 1.7591 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1373 1.6456 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0084 1.9028 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6485 0.4463 -3.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0137 -1.1531 -3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0970 -2.1979 -2.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1709 -1.0507 -4.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2560 -0.9942 -2.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9369 0.5868 -4.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 0.5694 -6.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 0.2372 -9.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2590 3.4237 -6.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2838 3.7663 -7.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0068 2.5518 -5.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3018 4.1965 -5.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9281 4.9146 -6.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6177 4.7102 -9.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7161 3.5683 -8.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8205 4.8201 -10.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0002 7.1610 -7.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4192 7.0756 -9.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2297 8.2571 -6.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8898 7.5717 -8.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0966 6.6548 -4.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0162 5.8749 -3.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5909 3.3221 -3.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0094 4.9162 -2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6229 5.7754 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8062 4.3227 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8561 3.5437 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 5.2293 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3376 4.3505 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9723 6.2752 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1731 6.4580 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2092 6.2650 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9258 3.4851 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3578 5.0315 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2117 -2.2641 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2032 -1.9161 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7385 -2.8899 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0732 0.5846 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2519 0.1661 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5354 1.3487 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6694 -2.0317 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5606 -1.4203 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8224 0.1579 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5078 -2.5680 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3970 -1.4360 2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0016 0.9723 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0125 0.4420 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 1.2246 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8605 -3.2887 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7616 -3.9473 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0564 -3.7453 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3613 -0.9436 3.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6514 -2.6188 4.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0534 -2.2700 4.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2453 -4.1637 3.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7746 0.5576 2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0369 0.4514 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5963 0.5362 4.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
63 50 1 0 0 0 0
48 50 1 0 0 0 0
48 44 1 0 0 0 0
44 43 1 0 0 0 0
43 42 1 0 0 0 0
81 82 1 0 0 0 0
84 85 1 6 0 0 0
35 82 1 0 0 0 0
76 79 1 0 0 0 0
36 38 1 0 0 0 0
36 79 1 0 0 0 0
82 83 1 1 0 0 0
32 84 1 0 0 0 0
35 34 1 0 0 0 0
82 84 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
32 31 1 0 0 0 0
84 86 1 0 0 0 0
86 88 1 0 0 0 0
88 90 1 0 0 0 0
31 90 1 0 0 0 0
39 40 1 0 0 0 0
39 38 1 0 0 0 0
36 37 1 6 0 0 0
40 76 1 0 0 0 0
76 77 1 6 0 0 0
31 30 1 0 0 0 0
90 8 1 0 0 0 0
8 9 1 0 0 0 0
9 27 1 0 0 0 0
27 30 1 0 0 0 0
36 35 1 0 0 0 0
27 28 1 6 0 0 0
40 41 1 0 0 0 0
90 91 1 1 0 0 0
79 80 1 0 0 0 0
27 29 1 0 0 0 0
76 78 1 0 0 0 0
80 81 1 0 0 0 0
9 10 1 0 0 0 0
48 49 1 0 0 0 0
8 7 1 0 0 0 0
50 51 1 0 0 0 0
91 92 1 0 0 0 0
88 89 1 0 0 0 0
15 16 1 0 0 0 0
86 87 1 0 0 0 0
45 47 1 0 0 0 0
7 5 1 0 0 0 0
20 21 1 0 0 0 0
5 6 2 0 0 0 0
61 52 1 0 0 0 0
5 3 1 0 0 0 0
61 59 1 0 0 0 0
3 2 2 0 0 0 0
57 59 1 0 0 0 0
2 1 1 0 0 0 0
57 54 1 0 0 0 0
3 4 1 0 0 0 0
54 53 1 0 0 0 0
63 64 1 0 0 0 0
53 52 1 0 0 0 0
61 62 1 0 0 0 0
57 58 1 0 0 0 0
55 56 1 0 0 0 0
22 11 1 0 0 0 0
74 65 1 0 0 0 0
74 72 1 0 0 0 0
70 72 1 0 0 0 0
70 67 1 0 0 0 0
67 66 1 0 0 0 0
66 65 1 0 0 0 0
70 71 1 0 0 0 0
72 73 1 0 0 0 0
74 75 1 0 0 0 0
22 20 1 0 0 0 0
68 69 1 0 0 0 0
65 64 1 0 0 0 0
15 20 1 0 0 0 0
45 46 2 0 0 0 0
15 13 1 0 0 0 0
23 24 1 0 0 0 0
13 12 1 0 0 0 0
24 25 1 0 0 0 0
12 11 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
22 23 1 0 0 0 0
17 19 2 0 0 0 0
63 42 1 0 0 0 0
24 26 2 0 0 0 0
13 14 1 0 0 0 0
11 10 1 0 0 0 0
54 55 1 0 0 0 0
52 51 1 0 0 0 0
59 60 1 0 0 0 0
44 45 1 0 0 0 0
42 41 1 0 0 0 0
67 68 1 0 0 0 0
11102 1 6 0 0 0
15107 1 6 0 0 0
20111 1 1 0 0 0
21112 1 0 0 0 0
22113 1 6 0 0 0
14104 1 0 0 0 0
14105 1 0 0 0 0
14106 1 0 0 0 0
13103 1 1 0 0 0
62154 1 0 0 0 0
60152 1 0 0 0 0
52144 1 1 0 0 0
57149 1 1 0 0 0
58150 1 0 0 0 0
55146 1 0 0 0 0
55147 1 0 0 0 0
59151 1 1 0 0 0
61153 1 1 0 0 0
54145 1 1 0 0 0
56148 1 0 0 0 0
42138 1 6 0 0 0
48141 1 6 0 0 0
49142 1 0 0 0 0
50143 1 6 0 0 0
63155 1 1 0 0 0
44139 1 6 0 0 0
47140 1 0 0 0 0
39135 1 0 0 0 0
39136 1 0 0 0 0
40137 1 6 0 0 0
38133 1 0 0 0 0
38134 1 0 0 0 0
79173 1 1 0 0 0
80174 1 0 0 0 0
80175 1 0 0 0 0
81176 1 0 0 0 0
81177 1 0 0 0 0
35129 1 6 0 0 0
33126 1 0 0 0 0
34127 1 0 0 0 0
34128 1 0 0 0 0
37130 1 0 0 0 0
37131 1 0 0 0 0
37132 1 0 0 0 0
77167 1 0 0 0 0
77168 1 0 0 0 0
77169 1 0 0 0 0
78170 1 0 0 0 0
78171 1 0 0 0 0
78172 1 0 0 0 0
85181 1 0 0 0 0
85182 1 0 0 0 0
85183 1 0 0 0 0
83178 1 0 0 0 0
83179 1 0 0 0 0
83180 1 0 0 0 0
86184 1 1 0 0 0
88186 1 1 0 0 0
31125 1 6 0 0 0
8100 1 1 0 0 0
9101 1 1 0 0 0
30123 1 0 0 0 0
30124 1 0 0 0 0
28117 1 0 0 0 0
28118 1 0 0 0 0
28119 1 0 0 0 0
91188 1 0 0 0 0
91189 1 0 0 0 0
29120 1 0 0 0 0
29121 1 0 0 0 0
29122 1 0 0 0 0
92190 1 0 0 0 0
89187 1 0 0 0 0
87185 1 0 0 0 0
2 96 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
4 97 1 0 0 0 0
4 98 1 0 0 0 0
4 99 1 0 0 0 0
65156 1 6 0 0 0
70161 1 1 0 0 0
71162 1 0 0 0 0
72163 1 6 0 0 0
73164 1 0 0 0 0
74165 1 1 0 0 0
75166 1 0 0 0 0
68158 1 0 0 0 0
68159 1 0 0 0 0
67157 1 6 0 0 0
69160 1 0 0 0 0
25114 1 0 0 0 0
25115 1 0 0 0 0
25116 1 0 0 0 0
18108 1 0 0 0 0
18109 1 0 0 0 0
18110 1 0 0 0 0
M END
> <DATABASE_ID>
NP0027086
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]6([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([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[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@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C63H98O29/c1-13-24(2)53(81)91-51-50(92-56-46(84-27(5)68)41(75)43(25(3)82-56)83-26(4)67)58(6,7)20-29-28-14-15-33-60(10)18-17-34(59(8,9)32(60)16-19-61(33,11)62(28,12)48(77)49(78)63(29,51)23-66)87-57-47(90-55-40(74)38(72)36(70)31(22-65)86-55)44(42(76)45(89-57)52(79)80)88-54-39(73)37(71)35(69)30(21-64)85-54/h13-14,25,29-51,54-57,64-66,69-78H,15-23H2,1-12H3,(H,79,80)/b24-13-/t25-,29-,30+,31+,32-,33+,34-,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,45-,46+,47+,48-,49+,50-,51-,54-,55-,56-,57+,60-,61+,62-,63-/m0/s1
> <INCHI_KEY>
LUZJSWAKGFAAQC-OOTOIYITSA-N
> <FORMULA>
C63H98O29
> <MOLECULAR_WEIGHT>
1319.448
> <EXACT_MASS>
1318.619377136
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
190
> <JCHEM_AVERAGE_POLARIZABILITY>
138.75027599472412
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-{[(2S,3R,4R,5R,6S)-3,5-bis(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.28
> <JCHEM_LOGP>
-0.7982147729999989
> <ALOGPS_LOGS>
-3.30
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.904955517843154
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.337238287926677
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621636626149
> <JCHEM_POLAR_SURFACE_AREA>
453.03000000000014
> <JCHEM_REFRACTIVITY>
309.23769999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.55e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-{[(2S,3R,4R,5R,6S)-3,5-bis(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0027086 (saniculasaponin V)
RDKit 3D
190198 0 0 0 0 0 0 0 0999 V2000
8.2832 -0.7496 7.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0353 -1.5319 7.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0680 -1.8647 6.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8797 -2.6906 6.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0941 -1.3750 4.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4662 -0.2583 4.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5786 -2.3180 4.1646 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4897 -2.0180 2.7424 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9918 -3.2879 1.9928 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3995 -3.4412 2.2973 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7984 -4.7880 2.5739 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6781 -5.0906 3.9693 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5373 -4.3209 4.8172 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2864 -4.8083 6.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0228 -4.4378 4.4273 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8204 -3.4653 5.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5050 -3.9161 6.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2881 -2.7941 6.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4917 -5.0597 6.6631 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1804 -4.1212 2.9340 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5460 -4.3129 2.5260 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0027086 (saniculasaponin V)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 8.283 -0.750 7.005 0.00 0.00 C+0 HETATM 2 C UNK 0 7.035 -1.532 7.268 0.00 0.00 C+0 HETATM 3 C UNK 0 6.068 -1.865 6.390 0.00 0.00 C+0 HETATM 4 C UNK 0 4.880 -2.691 6.789 0.00 0.00 C+0 HETATM 5 C UNK 0 6.094 -1.375 4.985 0.00 0.00 C+0 HETATM 6 O UNK 0 6.466 -0.258 4.654 0.00 0.00 O+0 HETATM 7 O UNK 0 5.579 -2.318 4.165 0.00 0.00 O+0 HETATM 8 C UNK 0 5.490 -2.018 2.742 0.00 0.00 C+0 HETATM 9 C UNK 0 5.992 -3.288 1.993 0.00 0.00 C+0 HETATM 10 O UNK 0 7.399 -3.441 2.297 0.00 0.00 O+0 HETATM 11 C UNK 0 7.798 -4.788 2.574 0.00 0.00 C+0 HETATM 12 O UNK 0 7.678 -5.091 3.969 0.00 0.00 O+0 HETATM 13 C UNK 0 8.537 -4.321 4.817 0.00 0.00 C+0 HETATM 14 C UNK 0 8.286 -4.808 6.241 0.00 0.00 C+0 HETATM 15 C UNK 0 10.023 -4.438 4.427 0.00 0.00 C+0 HETATM 16 O UNK 0 10.820 -3.465 5.149 0.00 0.00 O+0 HETATM 17 C UNK 0 11.505 -3.916 6.235 0.00 0.00 C+0 HETATM 18 C UNK 0 12.288 -2.794 6.845 0.00 0.00 C+0 HETATM 19 O UNK 0 11.492 -5.060 6.663 0.00 0.00 O+0 HETATM 20 C UNK 0 10.180 -4.121 2.934 0.00 0.00 C+0 HETATM 21 O UNK 0 11.546 -4.313 2.526 0.00 0.00 O+0 HETATM 22 C UNK 0 9.250 -5.005 2.098 0.00 0.00 C+0 HETATM 23 O UNK 0 9.654 -6.386 2.286 0.00 0.00 O+0 HETATM 24 C UNK 0 9.203 -7.269 1.360 0.00 0.00 C+0 HETATM 25 C UNK 0 9.720 -8.641 1.664 0.00 0.00 C+0 HETATM 26 O UNK 0 8.473 -6.995 0.419 0.00 0.00 O+0 HETATM 27 C UNK 0 5.813 -3.167 0.450 0.00 0.00 C+0 HETATM 28 C UNK 0 6.755 -2.103 -0.157 0.00 0.00 C+0 HETATM 29 C UNK 0 6.140 -4.500 -0.255 0.00 0.00 C+0 HETATM 30 C UNK 0 4.341 -2.836 0.137 0.00 0.00 C+0 HETATM 31 C UNK 0 3.827 -1.563 0.827 0.00 0.00 C+0 HETATM 32 C UNK 0 2.385 -1.249 0.391 0.00 0.00 C+0 HETATM 33 C UNK 0 2.206 -0.453 -0.684 0.00 0.00 C+0 HETATM 34 C UNK 0 0.889 -0.014 -1.253 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.341 -0.717 -0.638 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.742 -0.179 -1.181 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.899 1.351 -1.004 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.819 -0.476 -2.722 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.125 -1.123 -3.194 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.365 -0.504 -2.550 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.452 0.893 -2.843 0.00 0.00 O+0 HETATM 42 C UNK 0 -5.051 1.218 -4.099 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.108 1.014 -5.144 0.00 0.00 O+0 HETATM 44 C UNK 0 -4.637 1.279 -6.445 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.521 1.042 -7.451 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.372 1.454 -7.385 0.00 0.00 O+0 HETATM 47 O UNK 0 -3.902 0.279 -8.498 0.00 0.00 O+0 HETATM 48 C UNK 0 -5.109 2.730 -6.576 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.808 2.909 -7.817 0.00 0.00 O+0 HETATM 50 C UNK 0 -6.055 3.083 -5.422 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.286 4.505 -5.439 0.00 0.00 O+0 HETATM 52 C UNK 0 -7.649 4.846 -5.707 0.00 0.00 C+0 HETATM 53 O UNK 0 -7.913 4.590 -7.090 0.00 0.00 O+0 HETATM 54 C UNK 0 -9.130 5.207 -7.528 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.473 4.633 -8.907 0.00 0.00 C+0 HETATM 56 O UNK 0 -10.583 5.315 -9.485 0.00 0.00 O+0 HETATM 57 C UNK 0 -9.018 6.751 -7.511 0.00 0.00 C+0 HETATM 58 O UNK 0 -8.672 7.308 -8.794 0.00 0.00 O+0 HETATM 59 C UNK 0 -7.964 7.239 -6.502 0.00 0.00 C+0 HETATM 60 O UNK 0 -6.680 7.336 -7.137 0.00 0.00 O+0 HETATM 61 C UNK 0 -7.891 6.320 -5.285 0.00 0.00 C+0 HETATM 62 O UNK 0 -9.133 6.422 -4.563 0.00 0.00 O+0 HETATM 63 C UNK 0 -5.470 2.701 -4.059 0.00 0.00 C+0 HETATM 64 O UNK 0 -6.498 2.903 -3.066 0.00 0.00 O+0 HETATM 65 C UNK 0 -6.266 4.071 -2.269 0.00 0.00 C+0 HETATM 66 O UNK 0 -5.188 3.803 -1.373 0.00 0.00 O+0 HETATM 67 C UNK 0 -4.893 4.883 -0.487 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.671 4.482 0.350 0.00 0.00 C+0 HETATM 69 O UNK 0 -3.350 5.493 1.303 0.00 0.00 O+0 HETATM 70 C UNK 0 -6.105 5.199 0.404 0.00 0.00 C+0 HETATM 71 O UNK 0 -5.896 6.340 1.244 0.00 0.00 O+0 HETATM 72 C UNK 0 -7.312 5.501 -0.482 0.00 0.00 C+0 HETATM 73 O UNK 0 -8.491 5.673 0.323 0.00 0.00 O+0 HETATM 74 C UNK 0 -7.563 4.388 -1.496 0.00 0.00 C+0 HETATM 75 O UNK 0 -8.631 4.823 -2.369 0.00 0.00 O+0 HETATM 76 C UNK 0 -4.348 -0.730 -0.994 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.168 -2.025 -0.719 0.00 0.00 C+0 HETATM 78 C UNK 0 -5.086 0.407 -0.255 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.881 -0.974 -0.456 0.00 0.00 C+0 HETATM 80 C UNK 0 -2.746 -0.875 1.075 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.434 -1.504 1.547 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.153 -0.883 0.923 0.00 0.00 C+0 HETATM 83 C UNK 0 0.045 0.508 1.601 0.00 0.00 C+0 HETATM 84 C UNK 0 1.183 -1.826 1.182 0.00 0.00 C+0 HETATM 85 C UNK 0 0.946 -3.266 0.624 0.00 0.00 C+0 HETATM 86 C UNK 0 1.511 -1.915 2.721 0.00 0.00 C+0 HETATM 87 O UNK 0 0.616 -2.829 3.383 0.00 0.00 O+0 HETATM 88 C UNK 0 2.950 -2.360 3.079 0.00 0.00 C+0 HETATM 89 O UNK 0 3.101 -3.759 2.826 0.00 0.00 O+0 HETATM 90 C UNK 0 4.041 -1.525 2.368 0.00 0.00 C+0 HETATM 91 C UNK 0 3.908 -0.026 2.797 0.00 0.00 C+0 HETATM 92 O UNK 0 3.757 0.141 4.200 0.00 0.00 O+0 HETATM 93 H UNK 0 8.542 -0.688 5.945 0.00 0.00 H+0 HETATM 94 H UNK 0 8.185 0.262 7.409 0.00 0.00 H+0 HETATM 95 H UNK 0 9.126 -1.236 7.508 0.00 0.00 H+0 HETATM 96 H UNK 0 6.939 -1.881 8.295 0.00 0.00 H+0 HETATM 97 H UNK 0 4.882 -3.654 6.269 0.00 0.00 H+0 HETATM 98 H UNK 0 4.867 -2.897 7.864 0.00 0.00 H+0 HETATM 99 H UNK 0 3.950 -2.164 6.547 0.00 0.00 H+0 HETATM 100 H UNK 0 6.209 -1.221 2.514 0.00 0.00 H+0 HETATM 101 H UNK 0 5.452 -4.159 2.380 0.00 0.00 H+0 HETATM 102 H UNK 0 7.145 -5.499 2.061 0.00 0.00 H+0 HETATM 103 H UNK 0 8.232 -3.271 4.767 0.00 0.00 H+0 HETATM 104 H UNK 0 8.621 -5.845 6.362 0.00 0.00 H+0 HETATM 105 H UNK 0 7.215 -4.802 6.467 0.00 0.00 H+0 HETATM 106 H UNK 0 8.797 -4.186 6.981 0.00 0.00 H+0 HETATM 107 H UNK 0 10.399 -5.453 4.607 0.00 0.00 H+0 HETATM 108 H UNK 0 11.609 -2.002 7.172 0.00 0.00 H+0 HETATM 109 H UNK 0 12.835 -3.166 7.716 0.00 0.00 H+0 HETATM 110 H UNK 0 13.009 -2.408 6.120 0.00 0.00 H+0 HETATM 111 H UNK 0 9.960 -3.062 2.752 0.00 0.00 H+0 HETATM 112 H UNK 0 12.095 -3.793 3.139 0.00 0.00 H+0 HETATM 113 H UNK 0 9.374 -4.732 1.042 0.00 0.00 H+0 HETATM 114 H UNK 0 10.813 -8.635 1.657 0.00 0.00 H+0 HETATM 115 H UNK 0 9.372 -9.337 0.895 0.00 0.00 H+0 HETATM 116 H UNK 0 9.342 -8.973 2.634 0.00 0.00 H+0 HETATM 117 H UNK 0 6.631 -1.118 0.301 0.00 0.00 H+0 HETATM 118 H UNK 0 7.807 -2.385 -0.036 0.00 0.00 H+0 HETATM 119 H UNK 0 6.572 -1.988 -1.232 0.00 0.00 H+0 HETATM 120 H UNK 0 5.884 -4.456 -1.321 0.00 0.00 H+0 HETATM 121 H UNK 0 7.205 -4.736 -0.198 0.00 0.00 H+0 HETATM 122 H UNK 0 5.578 -5.332 0.183 0.00 0.00 H+0 HETATM 123 H UNK 0 4.219 -2.727 -0.950 0.00 0.00 H+0 HETATM 124 H UNK 0 3.733 -3.700 0.410 0.00 0.00 H+0 HETATM 125 H UNK 0 4.448 -0.748 0.427 0.00 0.00 H+0 HETATM 126 H UNK 0 3.074 -0.063 -1.216 0.00 0.00 H+0 HETATM 127 H UNK 0 0.915 -0.188 -2.334 0.00 0.00 H+0 HETATM 128 H UNK 0 0.841 1.069 -1.111 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.317 -1.740 -1.033 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.702 1.759 -1.618 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.137 1.646 0.017 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.008 1.903 -1.313 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.649 0.446 -3.293 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.014 -1.153 -3.033 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.097 -2.198 -2.976 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.171 -1.051 -4.285 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.256 -0.994 -2.963 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.937 0.587 -4.250 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.448 0.569 -6.652 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.099 0.237 -9.057 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.259 3.424 -6.581 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.284 3.766 -7.744 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.007 2.552 -5.565 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.302 4.197 -5.109 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.928 4.915 -6.832 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.618 4.710 -9.587 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.716 3.568 -8.816 0.00 0.00 H+0 HETATM 148 H UNK 0 -10.820 4.820 -10.291 0.00 0.00 H+0 HETATM 149 H UNK 0 -10.000 7.161 -7.245 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.419 7.076 -9.384 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.230 8.257 -6.193 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.890 7.572 -8.066 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.097 6.655 -4.608 0.00 0.00 H+0 HETATM 154 H UNK 0 -9.016 5.875 -3.753 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.591 3.322 -3.836 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.009 4.916 -2.920 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.623 5.775 -1.067 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.806 4.323 -0.304 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.856 3.544 0.884 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.501 5.229 1.707 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.338 4.351 1.059 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.972 6.275 1.576 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.173 6.458 -1.002 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.209 6.265 1.051 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.926 3.485 -0.989 0.00 0.00 H+0 HETATM 166 H UNK 0 -9.358 5.032 -1.740 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.212 -2.264 0.348 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.203 -1.916 -1.065 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.739 -2.890 -1.236 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.073 0.585 -0.698 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.252 0.166 0.801 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.535 1.349 -0.290 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.669 -2.032 -0.685 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.561 -1.420 1.564 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.822 0.158 1.426 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.508 -2.568 1.314 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.397 -1.436 2.640 0.00 0.00 H+0 HETATM 178 H UNK 0 1.002 0.972 1.352 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.013 0.442 2.692 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.726 1.225 1.331 0.00 0.00 H+0 HETATM 181 H UNK 0 0.861 -3.289 -0.466 0.00 0.00 H+0 HETATM 182 H UNK 0 1.762 -3.947 0.862 0.00 0.00 H+0 HETATM 183 H UNK 0 0.056 -3.745 1.038 0.00 0.00 H+0 HETATM 184 H UNK 0 1.361 -0.944 3.194 0.00 0.00 H+0 HETATM 185 H UNK 0 0.651 -2.619 4.333 0.00 0.00 H+0 HETATM 186 H UNK 0 3.053 -2.270 4.167 0.00 0.00 H+0 HETATM 187 H UNK 0 2.245 -4.164 3.076 0.00 0.00 H+0 HETATM 188 H UNK 0 4.775 0.558 2.460 0.00 0.00 H+0 HETATM 189 H UNK 0 3.037 0.451 2.343 0.00 0.00 H+0 HETATM 190 H UNK 0 4.596 0.536 4.519 0.00 0.00 H+0 CONECT 1 2 93 94 95 CONECT 2 3 1 96 CONECT 3 5 2 4 CONECT 4 3 97 98 99 CONECT 5 7 6 3 CONECT 6 5 CONECT 7 8 5 CONECT 8 90 9 7 100 CONECT 9 8 27 10 101 CONECT 10 9 11 CONECT 11 22 12 10 102 CONECT 12 13 11 CONECT 13 15 12 14 103 CONECT 14 13 104 105 106 CONECT 15 16 20 13 107 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 108 109 110 CONECT 19 17 CONECT 20 21 22 15 111 CONECT 21 20 112 CONECT 22 11 20 23 113 CONECT 23 24 22 CONECT 24 23 25 26 CONECT 25 24 114 115 116 CONECT 26 24 CONECT 27 9 30 28 29 CONECT 28 27 117 118 119 CONECT 29 27 120 121 122 CONECT 30 31 27 123 124 CONECT 31 32 90 30 125 CONECT 32 84 33 31 CONECT 33 32 34 126 CONECT 34 35 33 127 128 CONECT 35 82 34 36 129 CONECT 36 38 79 37 35 CONECT 37 36 130 131 132 CONECT 38 36 39 133 134 CONECT 39 40 38 135 136 CONECT 40 39 76 41 137 CONECT 41 40 42 CONECT 42 43 63 41 138 CONECT 43 44 42 CONECT 44 48 43 45 139 CONECT 45 47 46 44 CONECT 46 45 CONECT 47 45 140 CONECT 48 50 44 49 141 CONECT 49 48 142 CONECT 50 63 48 51 143 CONECT 51 50 52 CONECT 52 61 53 51 144 CONECT 53 54 52 CONECT 54 57 53 55 145 CONECT 55 56 54 146 147 CONECT 56 55 148 CONECT 57 59 54 58 149 CONECT 58 57 150 CONECT 59 61 57 60 151 CONECT 60 59 152 CONECT 61 52 59 62 153 CONECT 62 61 154 CONECT 63 50 64 42 155 CONECT 64 63 65 CONECT 65 74 66 64 156 CONECT 66 67 65 CONECT 67 70 66 68 157 CONECT 68 69 67 158 159 CONECT 69 68 160 CONECT 70 72 67 71 161 CONECT 71 70 162 CONECT 72 74 70 73 163 CONECT 73 72 164 CONECT 74 65 72 75 165 CONECT 75 74 166 CONECT 76 79 40 77 78 CONECT 77 76 167 168 169 CONECT 78 76 170 171 172 CONECT 79 76 36 80 173 CONECT 80 79 81 174 175 CONECT 81 82 80 176 177 CONECT 82 81 35 83 84 CONECT 83 82 178 179 180 CONECT 84 85 32 82 86 CONECT 85 84 181 182 183 CONECT 86 84 88 87 184 CONECT 87 86 185 CONECT 88 86 90 89 186 CONECT 89 88 187 CONECT 90 88 31 8 91 CONECT 91 90 92 188 189 CONECT 92 91 190 CONECT 93 1 CONECT 94 1 CONECT 95 1 CONECT 96 2 CONECT 97 4 CONECT 98 4 CONECT 99 4 CONECT 100 8 CONECT 101 9 CONECT 102 11 CONECT 103 13 CONECT 104 14 CONECT 105 14 CONECT 106 14 CONECT 107 15 CONECT 108 18 CONECT 109 18 CONECT 110 18 CONECT 111 20 CONECT 112 21 CONECT 113 22 CONECT 114 25 CONECT 115 25 CONECT 116 25 CONECT 117 28 CONECT 118 28 CONECT 119 28 CONECT 120 29 CONECT 121 29 CONECT 122 29 CONECT 123 30 CONECT 124 30 CONECT 125 31 CONECT 126 33 CONECT 127 34 CONECT 128 34 CONECT 129 35 CONECT 130 37 CONECT 131 37 CONECT 132 37 CONECT 133 38 CONECT 134 38 CONECT 135 39 CONECT 136 39 CONECT 137 40 CONECT 138 42 CONECT 139 44 CONECT 140 47 CONECT 141 48 CONECT 142 49 CONECT 143 50 CONECT 144 52 CONECT 145 54 CONECT 146 55 CONECT 147 55 CONECT 148 56 CONECT 149 57 CONECT 150 58 CONECT 151 59 CONECT 152 60 CONECT 153 61 CONECT 154 62 CONECT 155 63 CONECT 156 65 CONECT 157 67 CONECT 158 68 CONECT 159 68 CONECT 160 69 CONECT 161 70 CONECT 162 71 CONECT 163 72 CONECT 164 73 CONECT 165 74 CONECT 166 75 CONECT 167 77 CONECT 168 77 CONECT 169 77 CONECT 170 78 CONECT 171 78 CONECT 172 78 CONECT 173 79 CONECT 174 80 CONECT 175 80 CONECT 176 81 CONECT 177 81 CONECT 178 83 CONECT 179 83 CONECT 180 83 CONECT 181 85 CONECT 182 85 CONECT 183 85 CONECT 184 86 CONECT 185 87 CONECT 186 88 CONECT 187 89 CONECT 188 91 CONECT 189 91 CONECT 190 92 MASTER 0 0 0 0 0 0 0 0 190 0 396 0 END SMILES for NP0027086 (saniculasaponin V)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]6([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([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[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@]1([H])O[H] INCHI for NP0027086 (saniculasaponin V)InChI=1S/C63H98O29/c1-13-24(2)53(81)91-51-50(92-56-46(84-27(5)68)41(75)43(25(3)82-56)83-26(4)67)58(6,7)20-29-28-14-15-33-60(10)18-17-34(59(8,9)32(60)16-19-61(33,11)62(28,12)48(77)49(78)63(29,51)23-66)87-57-47(90-55-40(74)38(72)36(70)31(22-65)86-55)44(42(76)45(89-57)52(79)80)88-54-39(73)37(71)35(69)30(21-64)85-54/h13-14,25,29-51,54-57,64-66,69-78H,15-23H2,1-12H3,(H,79,80)/b24-13-/t25-,29-,30+,31+,32-,33+,34-,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,45-,46+,47+,48-,49+,50-,51-,54-,55-,56-,57+,60-,61+,62-,63-/m0/s1 3D Structure for NP0027086 (saniculasaponin V) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H98O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1319.4480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1318.61938 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-{[(2S,3R,4R,5R,6S)-3,5-bis(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-{[(2S,3R,4R,5R,6S)-3,5-bis(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]6([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([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[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@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H98O29/c1-13-24(2)53(81)91-51-50(92-56-46(84-27(5)68)41(75)43(25(3)82-56)83-26(4)67)58(6,7)20-29-28-14-15-33-60(10)18-17-34(59(8,9)32(60)16-19-61(33,11)62(28,12)48(77)49(78)63(29,51)23-66)87-57-47(90-55-40(74)38(72)36(70)31(22-65)86-55)44(42(76)45(89-57)52(79)80)88-54-39(73)37(71)35(69)30(21-64)85-54/h13-14,25,29-51,54-57,64-66,69-78H,15-23H2,1-12H3,(H,79,80)/b24-13-/t25-,29-,30+,31+,32-,33+,34-,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,45-,46+,47+,48-,49+,50-,51-,54-,55-,56-,57+,60-,61+,62-,63-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LUZJSWAKGFAAQC-OOTOIYITSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10185968 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21576229 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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