Showing NP-Card for ryobusaponin A (NP0042320)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-21 00:00:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:17:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0042320 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | ryobusaponin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | ryobusaponin A is found in Clethra barbinervis. ryobusaponin A was first documented in 2013 (Murata, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0042320 (ryobusaponin A)
Mrv1652306212102003D
177186 0 0 0 0 999 V2000
-3.1852 -2.3711 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0686 -3.2941 0.3053 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9544 -2.4395 0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2073 -3.1006 -0.4595 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0339 -3.5878 0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6968 -2.5183 1.3253 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5666 -2.7727 2.8488 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4128 -1.5341 3.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1446 -1.0459 3.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8371 -1.6876 3.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0901 0.3635 4.2585 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0243 0.1370 5.8014 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4107 0.0795 6.3265 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1792 1.4042 6.0884 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9470 2.3686 7.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6869 1.0914 6.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7258 2.1003 4.7748 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1973 1.0841 3.7432 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1096 1.6574 2.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1823 1.5173 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2892 1.9809 0.0877 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1232 2.8935 -0.3426 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1587 3.4075 -1.8491 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1260 2.2336 -2.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5133 4.1396 -2.0688 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6441 4.9989 -3.3296 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3384 5.5703 -3.8972 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8981 4.6384 -4.8965 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3863 5.1991 -6.1046 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4536 5.5951 -6.9724 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2622 4.5148 -7.4639 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6381 4.6013 -6.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4392 3.6788 -6.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9026 5.8436 -6.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6848 3.1065 -7.2846 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3315 2.1747 -8.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1970 3.1548 -7.6331 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4171 1.8595 -7.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5584 4.1588 -6.7533 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5551 4.8109 -7.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2629 5.7629 -2.7877 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7451 6.8191 -1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0287 6.3551 -3.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0754 4.3675 -2.1348 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0161 4.5016 -0.9162 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4241 3.1341 -0.3799 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2395 2.3088 0.1892 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4490 0.8440 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1909 2.3183 1.8313 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2204 3.7761 2.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4213 1.5514 2.4110 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3640 1.1710 3.8958 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5000 2.3441 4.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7069 -3.4953 3.3375 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9209 -2.7414 3.2799 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1112 -1.9904 1.9626 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8694 -0.5858 2.1455 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1738 -2.5081 0.8722 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3385 -1.6244 -0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 -4.2932 -1.3764 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9548 -4.5700 -2.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4808 -4.0854 -2.0649 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6724 -2.8609 -2.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7890 -2.6592 -3.8962 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4312 -2.1285 -3.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -1.8657 -4.4496 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6900 -1.5242 -3.7321 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0179 -2.5923 -2.8161 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8572 -0.7536 -5.3599 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7845 -0.4752 -6.4064 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4889 -1.2146 -5.9435 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0833 -0.1651 -6.7240 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4538 -1.6262 -4.8268 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6551 -2.1432 -5.4207 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5451 -4.1074 -0.9396 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7598 -5.4941 -0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9851 -5.7546 0.0854 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8447 -5.4689 1.4839 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1920 -6.5239 2.1932 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1199 -7.7411 2.2687 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9257 -7.6997 3.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0694 -7.7972 1.0640 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4747 -9.1519 0.8114 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3890 -7.2285 -0.1767 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2797 -7.3269 -1.2998 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8671 -1.8155 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0971 -2.9191 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4279 -1.6212 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7792 -3.9631 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7904 -2.3622 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2182 -1.5666 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7115 -3.4290 3.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5506 0.9276 6.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5357 -0.7953 6.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9263 -0.7572 5.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3982 -0.1654 7.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 2.6048 7.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2991 1.9354 8.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4825 3.3127 7.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9222 0.4378 5.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0261 0.5891 6.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2779 2.0072 5.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9471 2.8337 5.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5577 2.6793 4.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9891 0.3220 3.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0728 1.0134 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3618 1.0926 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2379 2.5201 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2982 3.8190 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7882 1.4143 -2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4564 2.5392 -3.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1186 1.8312 -2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7329 4.7725 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3349 3.4106 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1514 4.4004 -4.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3241 5.8280 -3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 6.5277 -4.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1860 6.1062 -5.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4339 4.7163 -8.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1057 6.4059 -6.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8231 2.7168 -6.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 2.1202 -7.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0845 3.4101 -8.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3226 1.2108 -7.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1077 3.6352 -5.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1200 4.0981 -7.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5595 6.4705 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0941 7.7229 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0644 7.1307 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7535 6.6554 -2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5333 5.6374 -4.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8033 7.2546 -3.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6873 3.8490 -2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9325 5.0269 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5554 5.0985 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2154 3.2631 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9030 2.5914 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4893 0.5262 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 0.1289 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2421 0.7130 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1592 3.8285 3.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1461 4.2898 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6176 4.3803 2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5620 0.6146 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3289 2.1430 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2554 0.5776 4.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3676 2.7359 4.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7286 -3.4713 3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9611 -2.0663 4.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1566 -2.0585 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8339 -0.2314 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4911 -3.5109 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2438 -2.1471 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1905 -5.2039 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6545 -4.9836 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6611 -4.9128 -2.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6328 -3.6090 -4.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5464 -2.7917 -5.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5219 -1.4005 -4.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5834 -0.6154 -3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2124 -3.1572 -2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7118 0.1732 -4.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4053 0.2804 -6.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 -2.0458 -6.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9845 -0.4893 -6.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7518 -0.7367 -4.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2097 -2.4381 -4.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4767 -3.6919 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7712 -5.0982 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2516 -6.7718 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9498 -6.1535 3.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5219 -8.6551 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2614 -6.7879 3.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9973 -7.2460 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8204 -9.4893 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5115 -7.8324 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6386 -8.2367 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
22 47 1 0 0 0 0
47 49 1 0 0 0 0
2 1 1 0 0 0 0
19 20 2 0 0 0 0
75 76 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
62 63 1 0 0 0 0
41 42 1 1 0 0 0
41 43 1 0 0 0 0
60 62 1 0 0 0 0
23 24 1 6 0 0 0
19 49 1 0 0 0 0
62 75 1 0 0 0 0
75 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
19 18 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 11 1 0 0 0 0
4 60 1 0 0 0 0
47 48 1 6 0 0 0
49 50 1 1 0 0 0
27 28 1 0 0 0 0
18 11 1 0 0 0 0
29 39 1 0 0 0 0
39 37 1 0 0 0 0
37 35 1 0 0 0 0
35 31 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
18 17 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
11 9 1 6 0 0 0
35 36 1 0 0 0 0
14 15 1 1 0 0 0
37 38 1 0 0 0 0
14 16 1 0 0 0 0
39 40 1 0 0 0 0
9 10 2 0 0 0 0
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52 53 1 0 0 0 0
4 5 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
26 27 1 0 0 0 0
7 6 1 0 0 0 0
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58 59 1 0 0 0 0
77 84 1 0 0 0 0
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82 80 1 0 0 0 0
80 79 1 0 0 0 0
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78 77 1 0 0 0 0
80 81 1 0 0 0 0
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60 61 1 0 0 0 0
7 8 1 0 0 0 0
31 32 1 0 0 0 0
29 28 1 0 0 0 0
66 67 1 0 0 0 0
64 63 1 0 0 0 0
77 76 1 0 0 0 0
61155 1 0 0 0 0
60154 1 1 0 0 0
2 89 1 1 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
4 90 1 6 0 0 0
75168 1 6 0 0 0
62156 1 6 0 0 0
7 92 1 6 0 0 0
56150 1 6 0 0 0
57151 1 0 0 0 0
58152 1 6 0 0 0
59153 1 0 0 0 0
6 91 1 1 0 0 0
55148 1 0 0 0 0
55149 1 0 0 0 0
29118 1 1 0 0 0
35121 1 1 0 0 0
36122 1 0 0 0 0
37123 1 6 0 0 0
38124 1 0 0 0 0
39125 1 1 0 0 0
40126 1 0 0 0 0
31119 1 6 0 0 0
34120 1 0 0 0 0
26115 1 0 0 0 0
26116 1 0 0 0 0
27117 1 6 0 0 0
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25114 1 0 0 0 0
44133 1 6 0 0 0
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46136 1 0 0 0 0
46137 1 0 0 0 0
22109 1 1 0 0 0
20106 1 0 0 0 0
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42127 1 0 0 0 0
42128 1 0 0 0 0
42129 1 0 0 0 0
43130 1 0 0 0 0
43131 1 0 0 0 0
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66158 1 6 0 0 0
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82174 1 1 0 0 0
83175 1 0 0 0 0
84176 1 6 0 0 0
85177 1 0 0 0 0
79170 1 0 0 0 0
79171 1 0 0 0 0
M END
3D MOL for NP0042320 (ryobusaponin A)
RDKit 3D
177186 0 0 0 0 0 0 0 0999 V2000
-3.1852 -2.3711 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0686 -3.2941 0.3053 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9544 -2.4395 0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2073 -3.1006 -0.4595 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0339 -3.5878 0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6968 -2.5183 1.3253 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5666 -2.7727 2.8488 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4128 -1.5341 3.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1446 -1.0459 3.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8371 -1.6876 3.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0901 0.3635 4.2585 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0243 0.1370 5.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4107 0.0795 6.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1792 1.4042 6.0884 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9470 2.3686 7.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6869 1.0914 6.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7258 2.1003 4.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1973 1.0841 3.7432 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1096 1.6574 2.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1823 1.5173 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2892 1.9809 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1232 2.8935 -0.3426 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1587 3.4075 -1.8491 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1260 2.2336 -2.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5133 4.1396 -2.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6441 4.9989 -3.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3384 5.5703 -3.8972 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8981 4.6384 -4.8965 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3863 5.1991 -6.1046 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4536 5.5951 -6.9724 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2622 4.5148 -7.4639 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.1970 3.1548 -7.6331 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4171 1.8595 -7.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0754 4.3675 -2.1348 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.4241 3.1341 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2395 2.3088 0.1892 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4490 0.8440 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1909 2.3183 1.8313 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2204 3.7761 2.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4213 1.5514 2.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3640 1.1710 3.8958 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5000 2.3441 4.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7069 -3.4953 3.3375 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9209 -2.7414 3.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1112 -1.9904 1.9626 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8694 -0.5858 2.1455 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1738 -2.5081 0.8722 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3385 -1.6244 -0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.9548 -4.5700 -2.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4808 -4.0854 -2.0649 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.4312 -2.1285 -3.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -1.8657 -4.4496 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.8572 -0.7536 -5.3599 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.1860 6.1062 -5.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1077 3.6352 -5.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1200 4.0981 -7.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0644 7.1307 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7535 6.6554 -2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5333 5.6374 -4.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8033 7.2546 -3.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6873 3.8490 -2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9325 5.0269 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5554 5.0985 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2154 3.2631 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9030 2.5914 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4893 0.5262 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 0.1289 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2421 0.7130 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1592 3.8285 3.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1461 4.2898 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6176 4.3803 2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5620 0.6146 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3289 2.1430 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2554 0.5776 4.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3676 2.7359 4.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7286 -3.4713 3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9611 -2.0663 4.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1566 -2.0585 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8339 -0.2314 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4911 -3.5109 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2438 -2.1471 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1905 -5.2039 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5464 -2.7917 -5.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 1 0
22 47 1 0
47 49 1 0
2 1 1 0
19 20 2 0
75 76 1 0
20 21 1 0
21 22 1 0
62 63 1 0
41 42 1 1
41 43 1 0
60 62 1 0
23 24 1 6
19 49 1 0
62 75 1 0
75 2 1 0
2 3 1 0
3 4 1 0
19 18 1 0
49 51 1 0
51 52 1 0
52 11 1 0
4 60 1 0
47 48 1 6
49 50 1 1
27 28 1 0
18 11 1 0
29 39 1 0
39 37 1 0
37 35 1 0
35 31 1 0
31 30 1 0
30 29 1 0
18 17 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 17 1 0
11 9 1 6
35 36 1 0
14 15 1 1
37 38 1 0
14 16 1 0
39 40 1 0
9 10 2 0
9 8 1 0
52 53 1 0
4 5 1 0
32 33 2 0
32 34 1 0
26 27 1 0
7 6 1 0
6 58 1 0
58 56 1 0
56 55 1 0
26 25 1 0
27 41 1 0
41 44 1 0
23 25 1 0
64 73 1 0
73 71 1 0
71 69 1 0
69 66 1 0
66 65 1 0
65 64 1 0
69 70 1 0
71 72 1 0
73 74 1 0
23 44 1 0
67 68 1 0
55 54 1 0
54 7 1 0
56 57 1 0
23 22 1 0
44 45 1 0
45 46 1 0
46 47 1 0
58 59 1 0
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84 82 1 0
82 80 1 0
80 79 1 0
79 78 1 0
78 77 1 0
80 81 1 0
82 83 1 0
84 85 1 0
60 61 1 0
7 8 1 0
31 32 1 0
29 28 1 0
66 67 1 0
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77 76 1 0
61155 1 0
60154 1 1
2 89 1 1
1 86 1 0
1 87 1 0
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4 90 1 6
75168 1 6
62156 1 6
7 92 1 6
56150 1 6
57151 1 0
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59153 1 0
6 91 1 1
55148 1 0
55149 1 0
29118 1 1
35121 1 1
36122 1 0
37123 1 6
38124 1 0
39125 1 1
40126 1 0
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25113 1 0
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22109 1 1
20106 1 0
21107 1 0
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42127 1 0
42128 1 0
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24110 1 0
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51144 1 0
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50141 1 0
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50143 1 0
18105 1 6
12 93 1 0
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17103 1 0
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15 97 1 0
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16100 1 0
16101 1 0
16102 1 0
53147 1 0
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69162 1 1
70163 1 0
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72165 1 0
73166 1 1
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67159 1 0
67160 1 0
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68161 1 0
77169 1 6
80172 1 1
81173 1 0
82174 1 1
83175 1 0
84176 1 6
85177 1 0
79170 1 0
79171 1 0
M END
3D SDF for NP0042320 (ryobusaponin A)
Mrv1652306212102003D
177186 0 0 0 0 999 V2000
-3.1852 -2.3711 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0686 -3.2941 0.3053 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9544 -2.4395 0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2073 -3.1006 -0.4595 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0339 -3.5878 0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6968 -2.5183 1.3253 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5666 -2.7727 2.8488 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4128 -1.5341 3.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1446 -1.0459 3.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8371 -1.6876 3.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0901 0.3635 4.2585 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0243 0.1370 5.8014 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4107 0.0795 6.3265 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1792 1.4042 6.0884 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9470 2.3686 7.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6869 1.0914 6.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7258 2.1003 4.7748 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1973 1.0841 3.7432 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1096 1.6574 2.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1823 1.5173 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2892 1.9809 0.0877 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1232 2.8935 -0.3426 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1587 3.4075 -1.8491 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1260 2.2336 -2.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5133 4.1396 -2.0688 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.3384 5.5703 -3.8972 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8981 4.6384 -4.8965 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3863 5.1991 -6.1046 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4536 5.5951 -6.9724 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2622 4.5148 -7.4639 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6381 4.6013 -6.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4392 3.6788 -6.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9026 5.8436 -6.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6848 3.1065 -7.2846 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3315 2.1747 -8.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1970 3.1548 -7.6331 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4171 1.8595 -7.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5584 4.1588 -6.7533 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5551 4.8109 -7.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2629 5.7629 -2.7877 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7451 6.8191 -1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0287 6.3551 -3.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0754 4.3675 -2.1348 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0161 4.5016 -0.9162 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4241 3.1341 -0.3799 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2395 2.3088 0.1892 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4490 0.8440 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1909 2.3183 1.8313 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2204 3.7761 2.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4213 1.5514 2.4110 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3640 1.1710 3.8958 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5000 2.3441 4.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7069 -3.4953 3.3375 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9209 -2.7414 3.2799 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1112 -1.9904 1.9626 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8694 -0.5858 2.1455 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1738 -2.5081 0.8722 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3385 -1.6244 -0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 -4.2932 -1.3764 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9548 -4.5700 -2.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4808 -4.0854 -2.0649 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6724 -2.8609 -2.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7890 -2.6592 -3.8962 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4312 -2.1285 -3.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -1.8657 -4.4496 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6900 -1.5242 -3.7321 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0179 -2.5923 -2.8161 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8572 -0.7536 -5.3599 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7845 -0.4752 -6.4064 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4889 -1.2146 -5.9435 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0833 -0.1651 -6.7240 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4538 -1.6262 -4.8268 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6551 -2.1432 -5.4207 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5451 -4.1074 -0.9396 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7598 -5.4941 -0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9851 -5.7546 0.0854 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8447 -5.4689 1.4839 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1920 -6.5239 2.1932 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1199 -7.7411 2.2687 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9257 -7.6997 3.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0694 -7.7972 1.0640 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4747 -9.1519 0.8114 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3890 -7.2285 -0.1767 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2797 -7.3269 -1.2998 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8671 -1.8155 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0971 -2.9191 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4279 -1.6212 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7792 -3.9631 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7904 -2.3622 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2182 -1.5666 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7115 -3.4290 3.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5506 0.9276 6.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5357 -0.7953 6.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9263 -0.7572 5.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3982 -0.1654 7.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 2.6048 7.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2991 1.9354 8.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4825 3.3127 7.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9222 0.4378 5.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0261 0.5891 6.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2779 2.0072 5.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9471 2.8337 5.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5577 2.6793 4.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9891 0.3220 3.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0728 1.0134 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3618 1.0926 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2379 2.5201 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2982 3.8190 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7882 1.4143 -2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4564 2.5392 -3.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1186 1.8312 -2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7329 4.7725 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3349 3.4106 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1514 4.4004 -4.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3241 5.8280 -3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 6.5277 -4.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1860 6.1062 -5.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4339 4.7163 -8.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1057 6.4059 -6.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8231 2.7168 -6.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 2.1202 -7.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0845 3.4101 -8.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3226 1.2108 -7.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1077 3.6352 -5.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1200 4.0981 -7.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5595 6.4705 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0941 7.7229 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0644 7.1307 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7535 6.6554 -2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5333 5.6374 -4.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8033 7.2546 -3.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6873 3.8490 -2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9325 5.0269 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5554 5.0985 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2154 3.2631 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9030 2.5914 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4893 0.5262 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 0.1289 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2421 0.7130 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1592 3.8285 3.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1461 4.2898 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6176 4.3803 2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5620 0.6146 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3289 2.1430 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2554 0.5776 4.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3676 2.7359 4.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7286 -3.4713 3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9611 -2.0663 4.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1566 -2.0585 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8339 -0.2314 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4911 -3.5109 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2438 -2.1471 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1905 -5.2039 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6545 -4.9836 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6611 -4.9128 -2.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6328 -3.6090 -4.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5464 -2.7917 -5.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5219 -1.4005 -4.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5834 -0.6154 -3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2124 -3.1572 -2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7118 0.1732 -4.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4053 0.2804 -6.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 -2.0458 -6.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9845 -0.4893 -6.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7518 -0.7367 -4.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2097 -2.4381 -4.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4767 -3.6919 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7712 -5.0982 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2516 -6.7718 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9498 -6.1535 3.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5219 -8.6551 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2614 -6.7879 3.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9973 -7.2460 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8204 -9.4893 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5115 -7.8324 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6386 -8.2367 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
22 47 1 0 0 0 0
47 49 1 0 0 0 0
2 1 1 0 0 0 0
19 20 2 0 0 0 0
75 76 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
62 63 1 0 0 0 0
41 42 1 1 0 0 0
41 43 1 0 0 0 0
60 62 1 0 0 0 0
23 24 1 6 0 0 0
19 49 1 0 0 0 0
62 75 1 0 0 0 0
75 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
19 18 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 11 1 0 0 0 0
4 60 1 0 0 0 0
47 48 1 6 0 0 0
49 50 1 1 0 0 0
27 28 1 0 0 0 0
18 11 1 0 0 0 0
29 39 1 0 0 0 0
39 37 1 0 0 0 0
37 35 1 0 0 0 0
35 31 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
18 17 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
11 9 1 6 0 0 0
35 36 1 0 0 0 0
14 15 1 1 0 0 0
37 38 1 0 0 0 0
14 16 1 0 0 0 0
39 40 1 0 0 0 0
9 10 2 0 0 0 0
9 8 1 0 0 0 0
52 53 1 0 0 0 0
4 5 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
26 27 1 0 0 0 0
7 6 1 0 0 0 0
6 58 1 0 0 0 0
58 56 1 0 0 0 0
56 55 1 0 0 0 0
26 25 1 0 0 0 0
27 41 1 0 0 0 0
41 44 1 0 0 0 0
23 25 1 0 0 0 0
64 73 1 0 0 0 0
73 71 1 0 0 0 0
71 69 1 0 0 0 0
69 66 1 0 0 0 0
66 65 1 0 0 0 0
65 64 1 0 0 0 0
69 70 1 0 0 0 0
71 72 1 0 0 0 0
73 74 1 0 0 0 0
23 44 1 0 0 0 0
67 68 1 0 0 0 0
55 54 1 0 0 0 0
54 7 1 0 0 0 0
56 57 1 0 0 0 0
23 22 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
58 59 1 0 0 0 0
77 84 1 0 0 0 0
84 82 1 0 0 0 0
82 80 1 0 0 0 0
80 79 1 0 0 0 0
79 78 1 0 0 0 0
78 77 1 0 0 0 0
80 81 1 0 0 0 0
82 83 1 0 0 0 0
84 85 1 0 0 0 0
60 61 1 0 0 0 0
7 8 1 0 0 0 0
31 32 1 0 0 0 0
29 28 1 0 0 0 0
66 67 1 0 0 0 0
64 63 1 0 0 0 0
77 76 1 0 0 0 0
61155 1 0 0 0 0
60154 1 1 0 0 0
2 89 1 1 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
4 90 1 6 0 0 0
75168 1 6 0 0 0
62156 1 6 0 0 0
7 92 1 6 0 0 0
56150 1 6 0 0 0
57151 1 0 0 0 0
58152 1 6 0 0 0
59153 1 0 0 0 0
6 91 1 1 0 0 0
55148 1 0 0 0 0
55149 1 0 0 0 0
29118 1 1 0 0 0
35121 1 1 0 0 0
36122 1 0 0 0 0
37123 1 6 0 0 0
38124 1 0 0 0 0
39125 1 1 0 0 0
40126 1 0 0 0 0
31119 1 6 0 0 0
34120 1 0 0 0 0
26115 1 0 0 0 0
26116 1 0 0 0 0
27117 1 6 0 0 0
25113 1 0 0 0 0
25114 1 0 0 0 0
44133 1 6 0 0 0
45134 1 0 0 0 0
45135 1 0 0 0 0
46136 1 0 0 0 0
46137 1 0 0 0 0
22109 1 1 0 0 0
20106 1 0 0 0 0
21107 1 0 0 0 0
21108 1 0 0 0 0
42127 1 0 0 0 0
42128 1 0 0 0 0
42129 1 0 0 0 0
43130 1 0 0 0 0
43131 1 0 0 0 0
43132 1 0 0 0 0
24110 1 0 0 0 0
24111 1 0 0 0 0
24112 1 0 0 0 0
51144 1 0 0 0 0
51145 1 0 0 0 0
52146 1 1 0 0 0
48138 1 0 0 0 0
48139 1 0 0 0 0
48140 1 0 0 0 0
50141 1 0 0 0 0
50142 1 0 0 0 0
50143 1 0 0 0 0
18105 1 6 0 0 0
12 93 1 0 0 0 0
12 94 1 0 0 0 0
13 95 1 0 0 0 0
13 96 1 0 0 0 0
17103 1 0 0 0 0
17104 1 0 0 0 0
15 97 1 0 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
16100 1 0 0 0 0
16101 1 0 0 0 0
16102 1 0 0 0 0
53147 1 0 0 0 0
64157 1 6 0 0 0
69162 1 1 0 0 0
70163 1 0 0 0 0
71164 1 6 0 0 0
72165 1 0 0 0 0
73166 1 1 0 0 0
74167 1 0 0 0 0
67159 1 0 0 0 0
67160 1 0 0 0 0
66158 1 6 0 0 0
68161 1 0 0 0 0
77169 1 6 0 0 0
80172 1 1 0 0 0
81173 1 0 0 0 0
82174 1 1 0 0 0
83175 1 0 0 0 0
84176 1 6 0 0 0
85177 1 0 0 0 0
79170 1 0 0 0 0
79171 1 0 0 0 0
M END
> <DATABASE_ID>
NP0042320
> <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])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H92O27/c1-22-42(81-47-38(69)32(63)25(60)20-76-47)43(82-48-39(70)35(66)34(65)27(19-59)79-48)41(72)50(78-22)84-45-33(64)26(61)21-77-51(45)85-52(75)58-16-15-53(2,3)17-24(58)23-9-10-29-55(6)13-12-31(80-49-40(71)36(67)37(68)44(83-49)46(73)74)54(4,5)28(55)11-14-56(29,7)57(23,8)18-30(58)62/h9,22,24-45,47-51,59-72H,10-21H2,1-8H3,(H,73,74)/t22-,24-,25+,26-,27+,28+,29+,30+,31-,32-,33-,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45+,47-,48-,49+,50-,51-,55-,56+,57+,58+/m0/s1
> <INCHI_KEY>
YWSMCBFNVYUYSY-MGSWFYGSSA-N
> <FORMULA>
C58H92O27
> <MOLECULAR_WEIGHT>
1221.347
> <EXACT_MASS>
1220.582597702
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
177
> <JCHEM_AVERAGE_POLARIZABILITY>
123.3171803778509
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.61
> <JCHEM_LOGP>
-1.3595339210000035
> <ALOGPS_LOGS>
-2.88
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.72660422960289
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.594120615783972
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864994956987536
> <JCHEM_POLAR_SURFACE_AREA>
429.89000000000016
> <JCHEM_REFRACTIVITY>
283.6231
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.60e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0042320 (ryobusaponin A)
RDKit 3D
177186 0 0 0 0 0 0 0 0999 V2000
-3.1852 -2.3711 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0686 -3.2941 0.3053 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9544 -2.4395 0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2073 -3.1006 -0.4595 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0339 -3.5878 0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6968 -2.5183 1.3253 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5666 -2.7727 2.8488 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4128 -1.5341 3.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1446 -1.0459 3.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8371 -1.6876 3.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0901 0.3635 4.2585 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0243 0.1370 5.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4107 0.0795 6.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1792 1.4042 6.0884 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9470 2.3686 7.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6869 1.0914 6.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7258 2.1003 4.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1973 1.0841 3.7432 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1096 1.6574 2.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1823 1.5173 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2892 1.9809 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1232 2.8935 -0.3426 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1587 3.4075 -1.8491 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1260 2.2336 -2.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5133 4.1396 -2.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6441 4.9989 -3.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3384 5.5703 -3.8972 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8981 4.6384 -4.8965 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3863 5.1991 -6.1046 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4536 5.5951 -6.9724 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2622 4.5148 -7.4639 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6381 4.6013 -6.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4392 3.6788 -6.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9026 5.8436 -6.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6848 3.1065 -7.2846 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3315 2.1747 -8.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1970 3.1548 -7.6331 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4171 1.8595 -7.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5584 4.1588 -6.7533 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5551 4.8109 -7.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2629 5.7629 -2.7877 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7451 6.8191 -1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0287 6.3551 -3.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0754 4.3675 -2.1348 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0161 4.5016 -0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4241 3.1341 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2395 2.3088 0.1892 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4490 0.8440 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1909 2.3183 1.8313 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2204 3.7761 2.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4213 1.5514 2.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3640 1.1710 3.8958 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5000 2.3441 4.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7069 -3.4953 3.3375 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9209 -2.7414 3.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1112 -1.9904 1.9626 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8694 -0.5858 2.1455 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1738 -2.5081 0.8722 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3385 -1.6244 -0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 -4.2932 -1.3764 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9548 -4.5700 -2.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4808 -4.0854 -2.0649 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6724 -2.8609 -2.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7890 -2.6592 -3.8962 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4312 -2.1285 -3.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -1.8657 -4.4496 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6900 -1.5242 -3.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0179 -2.5923 -2.8161 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8572 -0.7536 -5.3599 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7845 -0.4752 -6.4064 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4889 -1.2146 -5.9435 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0833 -0.1651 -6.7240 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4538 -1.6262 -4.8268 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0042320 (ryobusaponin A)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 -3.185 -2.371 0.794 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.069 -3.294 0.305 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.954 -2.439 0.026 0.00 0.00 O+0 HETATM 4 C UNK 0 0.207 -3.101 -0.460 0.00 0.00 C+0 HETATM 5 O UNK 0 1.034 -3.588 0.607 0.00 0.00 O+0 HETATM 6 C UNK 0 1.697 -2.518 1.325 0.00 0.00 C+0 HETATM 7 C UNK 0 1.567 -2.773 2.849 0.00 0.00 C+0 HETATM 8 O UNK 0 1.413 -1.534 3.563 0.00 0.00 O+0 HETATM 9 C UNK 0 0.145 -1.046 3.627 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.837 -1.688 3.276 0.00 0.00 O+0 HETATM 11 C UNK 0 0.090 0.364 4.258 0.00 0.00 C+0 HETATM 12 C UNK 0 0.024 0.137 5.801 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.411 0.080 6.327 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.179 1.404 6.088 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.947 2.369 7.268 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.687 1.091 6.022 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.726 2.100 4.775 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.197 1.084 3.743 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.110 1.657 2.323 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.182 1.517 1.513 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.289 1.981 0.088 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.123 2.894 -0.343 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.159 3.408 -1.849 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.126 2.234 -2.864 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.513 4.140 -2.069 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.644 4.999 -3.330 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.338 5.570 -3.897 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.898 4.638 -4.896 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.386 5.199 -6.105 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.454 5.595 -6.972 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.262 4.515 -7.464 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.638 4.601 -6.816 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.439 3.679 -6.762 0.00 0.00 O+0 HETATM 34 O UNK 0 -3.903 5.844 -6.337 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.685 3.107 -7.285 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.332 2.175 -8.166 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.197 3.155 -7.633 0.00 0.00 C+0 HETATM 38 O UNK 0 0.417 1.859 -7.497 0.00 0.00 O+0 HETATM 39 C UNK 0 0.558 4.159 -6.753 0.00 0.00 C+0 HETATM 40 O UNK 0 1.555 4.811 -7.559 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.263 5.763 -2.788 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.745 6.819 -1.764 0.00 0.00 C+0 HETATM 43 C UNK 0 1.029 6.355 -3.412 0.00 0.00 C+0 HETATM 44 C UNK 0 0.075 4.367 -2.135 0.00 0.00 C+0 HETATM 45 C UNK 0 1.016 4.502 -0.916 0.00 0.00 C+0 HETATM 46 C UNK 0 1.424 3.134 -0.380 0.00 0.00 C+0 HETATM 47 C UNK 0 0.240 2.309 0.189 0.00 0.00 C+0 HETATM 48 C UNK 0 0.449 0.844 -0.306 0.00 0.00 C+0 HETATM 49 C UNK 0 0.191 2.318 1.831 0.00 0.00 C+0 HETATM 50 C UNK 0 0.220 3.776 2.369 0.00 0.00 C+0 HETATM 51 C UNK 0 1.421 1.551 2.411 0.00 0.00 C+0 HETATM 52 C UNK 0 1.364 1.171 3.896 0.00 0.00 C+0 HETATM 53 O UNK 0 1.500 2.344 4.701 0.00 0.00 O+0 HETATM 54 O UNK 0 2.707 -3.495 3.337 0.00 0.00 O+0 HETATM 55 C UNK 0 3.921 -2.741 3.280 0.00 0.00 C+0 HETATM 56 C UNK 0 4.111 -1.990 1.963 0.00 0.00 C+0 HETATM 57 O UNK 0 3.869 -0.586 2.146 0.00 0.00 O+0 HETATM 58 C UNK 0 3.174 -2.508 0.872 0.00 0.00 C+0 HETATM 59 O UNK 0 3.338 -1.624 -0.255 0.00 0.00 O+0 HETATM 60 C UNK 0 -0.120 -4.293 -1.376 0.00 0.00 C+0 HETATM 61 O UNK 0 0.955 -4.570 -2.294 0.00 0.00 O+0 HETATM 62 C UNK 0 -1.481 -4.085 -2.065 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.672 -2.861 -2.794 0.00 0.00 O+0 HETATM 64 C UNK 0 -0.789 -2.659 -3.896 0.00 0.00 C+0 HETATM 65 O UNK 0 0.431 -2.128 -3.409 0.00 0.00 O+0 HETATM 66 C UNK 0 1.382 -1.866 -4.450 0.00 0.00 C+0 HETATM 67 C UNK 0 2.690 -1.524 -3.732 0.00 0.00 C+0 HETATM 68 O UNK 0 3.018 -2.592 -2.816 0.00 0.00 O+0 HETATM 69 C UNK 0 0.857 -0.754 -5.360 0.00 0.00 C+0 HETATM 70 O UNK 0 1.785 -0.475 -6.406 0.00 0.00 O+0 HETATM 71 C UNK 0 -0.489 -1.215 -5.944 0.00 0.00 C+0 HETATM 72 O UNK 0 -1.083 -0.165 -6.724 0.00 0.00 O+0 HETATM 73 C UNK 0 -1.454 -1.626 -4.827 0.00 0.00 C+0 HETATM 74 O UNK 0 -2.655 -2.143 -5.421 0.00 0.00 O+0 HETATM 75 C UNK 0 -2.545 -4.107 -0.940 0.00 0.00 C+0 HETATM 76 O UNK 0 -2.760 -5.494 -0.607 0.00 0.00 O+0 HETATM 77 C UNK 0 -3.985 -5.755 0.085 0.00 0.00 C+0 HETATM 78 O UNK 0 -3.845 -5.469 1.484 0.00 0.00 O+0 HETATM 79 C UNK 0 -3.192 -6.524 2.193 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.120 -7.741 2.269 0.00 0.00 C+0 HETATM 81 O UNK 0 -4.926 -7.700 3.456 0.00 0.00 O+0 HETATM 82 C UNK 0 -5.069 -7.797 1.064 0.00 0.00 C+0 HETATM 83 O UNK 0 -5.475 -9.152 0.811 0.00 0.00 O+0 HETATM 84 C UNK 0 -4.389 -7.229 -0.177 0.00 0.00 C+0 HETATM 85 O UNK 0 -5.280 -7.327 -1.300 0.00 0.00 O+0 HETATM 86 H UNK 0 -2.867 -1.815 1.681 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.097 -2.919 1.042 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.428 -1.621 0.032 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.779 -3.963 1.124 0.00 0.00 H+0 HETATM 90 H UNK 0 0.790 -2.362 -1.015 0.00 0.00 H+0 HETATM 91 H UNK 0 1.218 -1.567 1.080 0.00 0.00 H+0 HETATM 92 H UNK 0 0.712 -3.429 3.049 0.00 0.00 H+0 HETATM 93 H UNK 0 0.551 0.928 6.347 0.00 0.00 H+0 HETATM 94 H UNK 0 0.536 -0.795 6.074 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.926 -0.757 5.837 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.398 -0.165 7.396 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.884 2.605 7.388 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.299 1.935 8.210 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.482 3.313 7.115 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.922 0.438 5.175 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.026 0.589 6.935 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.278 2.007 5.907 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.947 2.834 5.004 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.558 2.679 4.353 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.989 0.322 3.691 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.073 1.013 1.887 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.362 1.093 -0.547 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.238 2.520 -0.009 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.298 3.819 0.219 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.788 1.414 -2.573 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.456 2.539 -3.859 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.119 1.831 -2.996 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.733 4.773 -1.201 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.335 3.411 -2.084 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.151 4.400 -4.094 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.324 5.828 -3.095 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.571 6.528 -4.382 0.00 0.00 H+0 HETATM 118 H UNK 0 0.186 6.106 -5.895 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.434 4.716 -8.529 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.106 6.406 -6.473 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.823 2.717 -6.270 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.267 2.120 -7.879 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.085 3.410 -8.694 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.323 1.211 -7.600 0.00 0.00 H+0 HETATM 125 H UNK 0 1.108 3.635 -5.961 0.00 0.00 H+0 HETATM 126 H UNK 0 2.120 4.098 -7.915 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.560 6.471 -1.129 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.094 7.723 -2.277 0.00 0.00 H+0 HETATM 129 H UNK 0 0.064 7.131 -1.094 0.00 0.00 H+0 HETATM 130 H UNK 0 1.754 6.655 -2.648 0.00 0.00 H+0 HETATM 131 H UNK 0 1.533 5.637 -4.066 0.00 0.00 H+0 HETATM 132 H UNK 0 0.803 7.255 -3.996 0.00 0.00 H+0 HETATM 133 H UNK 0 0.687 3.849 -2.889 0.00 0.00 H+0 HETATM 134 H UNK 0 1.933 5.027 -1.205 0.00 0.00 H+0 HETATM 135 H UNK 0 0.555 5.098 -0.124 0.00 0.00 H+0 HETATM 136 H UNK 0 2.215 3.263 0.364 0.00 0.00 H+0 HETATM 137 H UNK 0 1.903 2.591 -1.207 0.00 0.00 H+0 HETATM 138 H UNK 0 1.489 0.526 -0.179 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.184 0.129 0.224 0.00 0.00 H+0 HETATM 140 H UNK 0 0.242 0.713 -1.365 0.00 0.00 H+0 HETATM 141 H UNK 0 0.159 3.829 3.456 0.00 0.00 H+0 HETATM 142 H UNK 0 1.146 4.290 2.092 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.618 4.380 2.012 0.00 0.00 H+0 HETATM 144 H UNK 0 1.562 0.615 1.874 0.00 0.00 H+0 HETATM 145 H UNK 0 2.329 2.143 2.242 0.00 0.00 H+0 HETATM 146 H UNK 0 2.255 0.578 4.130 0.00 0.00 H+0 HETATM 147 H UNK 0 2.368 2.736 4.497 0.00 0.00 H+0 HETATM 148 H UNK 0 4.729 -3.471 3.400 0.00 0.00 H+0 HETATM 149 H UNK 0 3.961 -2.066 4.142 0.00 0.00 H+0 HETATM 150 H UNK 0 5.157 -2.059 1.641 0.00 0.00 H+0 HETATM 151 H UNK 0 3.834 -0.231 1.231 0.00 0.00 H+0 HETATM 152 H UNK 0 3.491 -3.511 0.560 0.00 0.00 H+0 HETATM 153 H UNK 0 3.244 -2.147 -1.082 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.191 -5.204 -0.766 0.00 0.00 H+0 HETATM 155 H UNK 0 1.655 -4.984 -1.751 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.661 -4.913 -2.763 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.633 -3.609 -4.424 0.00 0.00 H+0 HETATM 158 H UNK 0 1.546 -2.792 -5.018 0.00 0.00 H+0 HETATM 159 H UNK 0 3.522 -1.401 -4.431 0.00 0.00 H+0 HETATM 160 H UNK 0 2.583 -0.615 -3.131 0.00 0.00 H+0 HETATM 161 H UNK 0 2.212 -3.157 -2.785 0.00 0.00 H+0 HETATM 162 H UNK 0 0.712 0.173 -4.791 0.00 0.00 H+0 HETATM 163 H UNK 0 1.405 0.280 -6.909 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.332 -2.046 -6.642 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.984 -0.489 -6.936 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.752 -0.737 -4.257 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.210 -2.438 -4.672 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.477 -3.692 -1.346 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.771 -5.098 -0.306 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.252 -6.772 1.687 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.950 -6.154 3.194 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.522 -8.655 2.350 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.261 -6.788 3.551 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.997 -7.246 1.264 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.820 -9.489 1.661 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.511 -7.832 -0.439 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.639 -8.237 -1.256 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 1 75 3 89 CONECT 3 2 4 CONECT 4 3 60 5 90 CONECT 5 6 4 CONECT 6 5 7 58 91 CONECT 7 6 54 8 92 CONECT 8 9 7 CONECT 9 11 10 8 CONECT 10 9 CONECT 11 52 18 12 9 CONECT 12 11 13 93 94 CONECT 13 12 14 95 96 CONECT 14 13 17 15 16 CONECT 15 14 97 98 99 CONECT 16 14 100 101 102 CONECT 17 18 14 103 104 CONECT 18 19 11 17 105 CONECT 19 20 49 18 CONECT 20 19 21 106 CONECT 21 20 22 107 108 CONECT 22 47 21 23 109 CONECT 23 24 25 44 22 CONECT 24 23 110 111 112 CONECT 25 26 23 113 114 CONECT 26 27 25 115 116 CONECT 27 28 26 41 117 CONECT 28 27 29 CONECT 29 39 30 28 118 CONECT 30 31 29 CONECT 31 35 30 32 119 CONECT 32 33 34 31 CONECT 33 32 CONECT 34 32 120 CONECT 35 37 31 36 121 CONECT 36 35 122 CONECT 37 39 35 38 123 CONECT 38 37 124 CONECT 39 29 37 40 125 CONECT 40 39 126 CONECT 41 42 43 27 44 CONECT 42 41 127 128 129 CONECT 43 41 130 131 132 CONECT 44 41 23 45 133 CONECT 45 44 46 134 135 CONECT 46 45 47 136 137 CONECT 47 22 49 48 46 CONECT 48 47 138 139 140 CONECT 49 47 19 51 50 CONECT 50 49 141 142 143 CONECT 51 49 52 144 145 CONECT 52 51 11 53 146 CONECT 53 52 147 CONECT 54 55 7 CONECT 55 56 54 148 149 CONECT 56 58 55 57 150 CONECT 57 56 151 CONECT 58 6 56 59 152 CONECT 59 58 153 CONECT 60 62 4 61 154 CONECT 61 60 155 CONECT 62 63 60 75 156 CONECT 63 62 64 CONECT 64 73 65 63 157 CONECT 65 66 64 CONECT 66 69 65 67 158 CONECT 67 68 66 159 160 CONECT 68 67 161 CONECT 69 71 66 70 162 CONECT 70 69 163 CONECT 71 73 69 72 164 CONECT 72 71 165 CONECT 73 64 71 74 166 CONECT 74 73 167 CONECT 75 76 62 2 168 CONECT 76 75 77 CONECT 77 84 78 76 169 CONECT 78 79 77 CONECT 79 80 78 170 171 CONECT 80 82 79 81 172 CONECT 81 80 173 CONECT 82 84 80 83 174 CONECT 83 82 175 CONECT 84 77 82 85 176 CONECT 85 84 177 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 4 CONECT 91 6 CONECT 92 7 CONECT 93 12 CONECT 94 12 CONECT 95 13 CONECT 96 13 CONECT 97 15 CONECT 98 15 CONECT 99 15 CONECT 100 16 CONECT 101 16 CONECT 102 16 CONECT 103 17 CONECT 104 17 CONECT 105 18 CONECT 106 20 CONECT 107 21 CONECT 108 21 CONECT 109 22 CONECT 110 24 CONECT 111 24 CONECT 112 24 CONECT 113 25 CONECT 114 25 CONECT 115 26 CONECT 116 26 CONECT 117 27 CONECT 118 29 CONECT 119 31 CONECT 120 34 CONECT 121 35 CONECT 122 36 CONECT 123 37 CONECT 124 38 CONECT 125 39 CONECT 126 40 CONECT 127 42 CONECT 128 42 CONECT 129 42 CONECT 130 43 CONECT 131 43 CONECT 132 43 CONECT 133 44 CONECT 134 45 CONECT 135 45 CONECT 136 46 CONECT 137 46 CONECT 138 48 CONECT 139 48 CONECT 140 48 CONECT 141 50 CONECT 142 50 CONECT 143 50 CONECT 144 51 CONECT 145 51 CONECT 146 52 CONECT 147 53 CONECT 148 55 CONECT 149 55 CONECT 150 56 CONECT 151 57 CONECT 152 58 CONECT 153 59 CONECT 154 60 CONECT 155 61 CONECT 156 62 CONECT 157 64 CONECT 158 66 CONECT 159 67 CONECT 160 67 CONECT 161 68 CONECT 162 69 CONECT 163 70 CONECT 164 71 CONECT 165 72 CONECT 166 73 CONECT 167 74 CONECT 168 75 CONECT 169 77 CONECT 170 79 CONECT 171 79 CONECT 172 80 CONECT 173 81 CONECT 174 82 CONECT 175 83 CONECT 176 84 CONECT 177 85 MASTER 0 0 0 0 0 0 0 0 177 0 372 0 END SMILES for NP0042320 (ryobusaponin A)[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])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0042320 (ryobusaponin A)InChI=1S/C58H92O27/c1-22-42(81-47-38(69)32(63)25(60)20-76-47)43(82-48-39(70)35(66)34(65)27(19-59)79-48)41(72)50(78-22)84-45-33(64)26(61)21-77-51(45)85-52(75)58-16-15-53(2,3)17-24(58)23-9-10-29-55(6)13-12-31(80-49-40(71)36(67)37(68)44(83-49)46(73)74)54(4,5)28(55)11-14-56(29,7)57(23,8)18-30(58)62/h9,22,24-45,47-51,59-72H,10-21H2,1-8H3,(H,73,74)/t22-,24-,25+,26-,27+,28+,29+,30+,31-,32-,33-,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45+,47-,48-,49+,50-,51-,55-,56+,57+,58+/m0/s1 3D Structure for NP0042320 (ryobusaponin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H92O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1221.3470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1220.58260 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-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])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H92O27/c1-22-42(81-47-38(69)32(63)25(60)20-76-47)43(82-48-39(70)35(66)34(65)27(19-59)79-48)41(72)50(78-22)84-45-33(64)26(61)21-77-51(45)85-52(75)58-16-15-53(2,3)17-24(58)23-9-10-29-55(6)13-12-31(80-49-40(71)36(67)37(68)44(83-49)46(73)74)54(4,5)28(55)11-14-56(29,7)57(23,8)18-30(58)62/h9,22,24-45,47-51,59-72H,10-21H2,1-8H3,(H,73,74)/t22-,24-,25+,26-,27+,28+,29+,30+,31-,32-,33-,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45+,47-,48-,49+,50-,51-,55-,56+,57+,58+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YWSMCBFNVYUYSY-MGSWFYGSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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