Showing NP-Card for sanchakasaponin B (NP0041928)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:43:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:16:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0041928 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | sanchakasaponin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | sanchakasaponin B is found in Camellia japonica. sanchakasaponin B was first documented in 2012 (Fujimoto, K., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0041928 (sanchakasaponin B)
Mrv1652306212101433D
181189 0 0 0 0 999 V2000
-8.0280 -2.4963 -6.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5980 -3.0022 -6.4986 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7731 -2.2425 -5.4531 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2477 -2.4720 -4.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3235 -2.6723 -5.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8980 -3.7832 -5.2759 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5659 -1.6430 -6.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1518 -1.8872 -6.1956 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4020 -1.6854 -4.8429 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9950 -2.4914 -3.8128 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 -0.1910 -4.3449 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6399 0.2433 -3.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0098 0.7803 -5.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2288 1.8709 -5.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4784 2.2942 -4.1295 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0967 1.4853 -2.8707 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9181 1.9070 -1.5738 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4570 1.9347 -1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5204 3.3826 -1.2257 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7049 3.7578 0.2361 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0339 2.8137 1.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0400 2.5719 2.2498 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7826 3.2139 3.5007 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6667 4.6186 3.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3188 5.3089 4.5041 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1895 6.7876 4.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8336 7.4538 4.2339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3312 7.3507 3.7175 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3598 5.1062 5.6101 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8688 5.6958 6.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6316 3.6034 5.8276 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7630 3.3922 6.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 3.4499 8.0986 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6566 4.8029 8.5317 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3308 4.9726 9.9209 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6668 6.4201 10.2987 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2393 6.7030 11.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9881 3.9061 10.8371 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5899 4.4493 12.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0633 3.1085 10.0944 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1910 3.9584 9.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5138 2.4984 8.7972 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9253 1.2295 9.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3928 0.4743 8.0718 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0144 0.8072 7.9208 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1548 -0.2565 7.4845 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0329 0.3896 6.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 -1.2722 6.5868 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0167 -2.2958 6.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 -1.9206 7.3401 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0615 -2.2831 6.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6090 -1.0072 8.4276 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9987 -1.3199 8.6252 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 2.9211 4.4775 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1015 1.5071 4.7074 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9991 0.8770 3.7809 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4766 -0.4320 3.5326 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2590 -1.1895 2.6102 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5443 -2.5271 2.3795 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2838 -3.3526 1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6833 -1.4044 3.1469 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5384 -2.0589 2.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3132 -0.0517 3.4744 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5902 -0.2433 4.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4164 0.7817 4.3878 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0227 2.0728 4.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4509 1.4444 0.6531 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8635 1.6154 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6289 0.4349 1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6520 0.9477 -0.3550 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5988 -0.5303 -0.7837 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3463 -0.8400 -1.9340 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0577 -0.0401 -3.2288 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2699 -0.6020 -3.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6201 0.5133 -6.9071 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0118 1.1745 -7.0415 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6814 0.9804 -8.4191 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1397 1.4744 -8.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9611 1.8172 -9.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6838 -0.5105 -8.8006 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3062 -1.1664 -8.6889 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4041 -2.5594 -9.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5693 -0.9818 -7.3248 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0812 -1.3859 -7.5814 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0669 -2.7790 -7.8327 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5472 -3.0205 -7.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5905 -2.6691 -5.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0483 -1.4250 -6.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6114 -4.0743 -6.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1161 -2.9083 -7.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8316 -1.1662 -5.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2841 -3.5397 -3.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5670 -1.9959 -3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2449 -2.0514 -3.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0333 -2.9382 -6.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4091 -2.1089 -4.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2987 -3.3297 -4.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4839 0.0457 -4.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6849 1.3152 -3.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8788 -0.2912 -2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0582 2.5287 -6.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5499 2.2157 -4.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2624 3.3558 -3.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9194 1.8070 -2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9712 2.3461 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7468 2.5685 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8848 0.9446 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1068 4.0820 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5173 3.5949 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7793 3.8421 0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3087 4.7702 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 3.3214 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1553 2.8033 3.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6720 4.9747 4.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 8.2700 3.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3031 5.6084 5.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6274 5.6700 7.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7581 3.1154 6.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4710 3.1416 8.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2425 4.8574 10.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7439 6.6045 10.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 7.1139 9.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3869 7.6577 11.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2063 3.2137 11.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 5.1529 12.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4374 2.3153 10.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3840 4.3803 10.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3557 2.2824 8.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9385 0.7147 7.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2313 -0.7624 8.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5055 1.1345 7.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7072 0.9206 5.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7869 -0.3504 6.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2457 -0.7612 5.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5188 -2.8565 5.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7270 -2.8662 7.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 -2.3289 6.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0936 -1.2169 9.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3345 -0.6309 9.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8828 3.3382 4.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0335 1.4268 2.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3069 -0.6652 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4118 -3.0650 3.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 -2.3520 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7118 -4.1156 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6684 -2.0252 4.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9960 -2.7671 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5280 0.5021 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0385 -0.9196 3.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3720 0.3279 5.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9473 1.8863 4.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5580 1.9860 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9192 2.3230 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2766 0.6663 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2243 0.8705 2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3314 0.1274 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1529 -0.4711 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5670 0.9781 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3458 -1.1760 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6107 -0.8482 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2729 -1.9152 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3611 -0.6800 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4912 -0.2090 -4.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1358 -0.3818 -3.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2510 -1.6938 -3.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9835 1.0396 -7.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6921 0.7967 -6.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9192 2.2501 -6.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1840 2.5343 -8.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7100 0.9131 -7.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6504 1.3558 -9.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9142 1.5284 -9.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4502 1.7063 -10.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9767 2.8826 -9.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4122 -1.0642 -8.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0496 -0.6304 -9.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6817 -0.7359 -9.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9498 -2.6478 -9.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3258 -0.8483 -8.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 -1.1408 -6.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6683 -3.0494 -8.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
45 46 1 0 0 0 0
46 48 1 0 0 0 0
23 54 1 0 0 0 0
54 31 1 0 0 0 0
31 29 1 0 0 0 0
29 25 1 0 0 0 0
25 24 1 0 0 0 0
24 23 1 0 0 0 0
13 75 1 0 0 0 0
11 9 1 0 0 0 0
9 8 1 0 0 0 0
8 83 1 0 0 0 0
13 14 2 0 0 0 0
67 68 1 6 0 0 0
75 83 1 0 0 0 0
14 15 1 0 0 0 0
71 72 1 0 0 0 0
17 19 1 0 0 0 0
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19 20 1 0 0 0 0
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21 22 1 0 0 0 0
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50 52 1 0 0 0 0
3 4 1 0 0 0 0
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33 32 1 0 0 0 0
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48134 1 6 0 0 0
44129 1 6 0 0 0
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47133 1 0 0 0 0
46130 1 1 0 0 0
52138 1 1 0 0 0
50136 1 1 0 0 0
51137 1 0 0 0 0
39125 1 0 0 0 0
33119 1 6 0 0 0
38124 1 1 0 0 0
40126 1 1 0 0 0
41127 1 0 0 0 0
42128 1 6 0 0 0
35120 1 6 0 0 0
36121 1 0 0 0 0
36122 1 0 0 0 0
37123 1 0 0 0 0
30117 1 0 0 0 0
23113 1 1 0 0 0
29116 1 6 0 0 0
31118 1 1 0 0 0
54140 1 6 0 0 0
25114 1 1 0 0 0
70158 1 1 0 0 0
71159 1 0 0 0 0
71160 1 0 0 0 0
72161 1 0 0 0 0
72162 1 0 0 0 0
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1 87 1 0 0 0 0
1 88 1 0 0 0 0
M END
3D MOL for NP0041928 (sanchakasaponin B)
RDKit 3D
181189 0 0 0 0 0 0 0 0999 V2000
-8.0280 -2.4963 -6.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5980 -3.0022 -6.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7731 -2.2425 -5.4531 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2477 -2.4720 -4.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3235 -2.6723 -5.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8980 -3.7832 -5.2759 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5659 -1.6430 -6.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1518 -1.8872 -6.1956 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4020 -1.6854 -4.8429 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9950 -2.4914 -3.8128 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 -0.1910 -4.3449 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6399 0.2433 -3.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0098 0.7803 -5.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2288 1.8709 -5.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4784 2.2942 -4.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0967 1.4853 -2.8707 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9181 1.9070 -1.5738 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4570 1.9347 -1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5204 3.3826 -1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7049 3.7578 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0339 2.8137 1.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0400 2.5719 2.2498 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7826 3.2139 3.5007 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6667 4.6186 3.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3188 5.3089 4.5041 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1895 6.7876 4.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3312 7.3507 3.7175 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.8688 5.6958 6.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6316 3.6034 5.8276 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7630 3.3922 6.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 3.4499 8.0986 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6566 4.8029 8.5317 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3308 4.9726 9.9209 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6668 6.4201 10.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2393 6.7030 11.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9881 3.9061 10.8371 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5899 4.4493 12.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0633 3.1085 10.0944 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1910 3.9584 9.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.4164 0.7817 4.3878 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0227 2.0728 4.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.3031 5.6084 5.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6274 5.6700 7.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7581 3.1154 6.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4710 3.1416 8.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1652 7.1139 9.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4374 2.3153 10.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3840 4.3803 10.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5470 -2.3520 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7118 -4.1156 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6684 -2.0252 4.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9960 -2.7671 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5280 0.5021 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0385 -0.9196 3.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3720 0.3279 5.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9473 1.8863 4.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5670 0.9781 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
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24 23 1 0
13 75 1 0
11 9 1 0
9 8 1 0
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67 68 1 6
75 83 1 0
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70 67 1 0
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21 22 1 0
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67 21 1 0
77 79 1 0
17 70 1 0
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11 12 1 1
67 69 1 0
20 21 1 0
13 11 1 0
75166 1 6
17 16 1 0
70 71 1 0
16 15 1 0
73 11 1 0
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31 32 1 0
8 7 1 0
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3 91 1 6
4 92 1 0
4 93 1 0
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2 89 1 0
2 90 1 0
1 86 1 0
1 87 1 0
1 88 1 0
M END
3D SDF for NP0041928 (sanchakasaponin B)
Mrv1652306212101433D
181189 0 0 0 0 999 V2000
-8.0280 -2.4963 -6.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5980 -3.0022 -6.4986 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7731 -2.2425 -5.4531 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2477 -2.4720 -4.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3235 -2.6723 -5.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8980 -3.7832 -5.2759 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5659 -1.6430 -6.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1518 -1.8872 -6.1956 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4020 -1.6854 -4.8429 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9950 -2.4914 -3.8128 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 -0.1910 -4.3449 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6399 0.2433 -3.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0098 0.7803 -5.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2288 1.8709 -5.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4784 2.2942 -4.1295 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0967 1.4853 -2.8707 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9181 1.9070 -1.5738 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4570 1.9347 -1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5204 3.3826 -1.2257 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7049 3.7578 0.2361 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0339 2.8137 1.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0400 2.5719 2.2498 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7826 3.2139 3.5007 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6667 4.6186 3.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3188 5.3089 4.5041 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1895 6.7876 4.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8336 7.4538 4.2339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3312 7.3507 3.7175 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3598 5.1062 5.6101 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8688 5.6958 6.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6316 3.6034 5.8276 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7630 3.3922 6.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 3.4499 8.0986 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6566 4.8029 8.5317 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3308 4.9726 9.9209 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6668 6.4201 10.2987 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2393 6.7030 11.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9881 3.9061 10.8371 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5899 4.4493 12.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0633 3.1085 10.0944 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1910 3.9584 9.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5138 2.4984 8.7972 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9253 1.2295 9.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3928 0.4743 8.0718 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0144 0.8072 7.9208 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1548 -0.2565 7.4845 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0329 0.3896 6.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 -1.2722 6.5868 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0167 -2.2958 6.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 -1.9206 7.3401 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0615 -2.2831 6.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6090 -1.0072 8.4276 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9987 -1.3199 8.6252 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 2.9211 4.4775 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1015 1.5071 4.7074 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9991 0.8770 3.7809 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4766 -0.4320 3.5326 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2590 -1.1895 2.6102 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5443 -2.5271 2.3795 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2838 -3.3526 1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6833 -1.4044 3.1469 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5384 -2.0589 2.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3132 -0.0517 3.4744 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5902 -0.2433 4.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4164 0.7817 4.3878 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0227 2.0728 4.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4509 1.4444 0.6531 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8635 1.6154 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6289 0.4349 1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6520 0.9477 -0.3550 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5988 -0.5303 -0.7837 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3463 -0.8400 -1.9340 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0577 -0.0401 -3.2288 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2699 -0.6020 -3.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6201 0.5133 -6.9071 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0118 1.1745 -7.0415 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6814 0.9804 -8.4191 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1397 1.4744 -8.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6838 -0.5105 -8.8006 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3062 -1.1664 -8.6889 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4041 -2.5594 -9.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5693 -0.9818 -7.3248 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.0669 -2.7790 -7.8327 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5472 -3.0205 -7.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5905 -2.6691 -5.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0483 -1.4250 -6.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6114 -4.0743 -6.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1161 -2.9083 -7.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8316 -1.1662 -5.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2841 -3.5397 -3.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5670 -1.9959 -3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2449 -2.0514 -3.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0333 -2.9382 -6.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4091 -2.1089 -4.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2987 -3.3297 -4.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4839 0.0457 -4.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6849 1.3152 -3.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8788 -0.2912 -2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0582 2.5287 -6.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5499 2.2157 -4.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2624 3.3558 -3.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9194 1.8070 -2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9712 2.3461 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7468 2.5685 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8848 0.9446 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1068 4.0820 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5173 3.5949 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7793 3.8421 0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3087 4.7702 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 3.3214 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1553 2.8033 3.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6720 4.9747 4.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 8.2700 3.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3031 5.6084 5.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6274 5.6700 7.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7581 3.1154 6.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4710 3.1416 8.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2425 4.8574 10.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7439 6.6045 10.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 7.1139 9.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3869 7.6577 11.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2063 3.2137 11.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 5.1529 12.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4374 2.3153 10.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3840 4.3803 10.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3557 2.2824 8.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9385 0.7147 7.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2313 -0.7624 8.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5055 1.1345 7.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7072 0.9206 5.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7869 -0.3504 6.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2457 -0.7612 5.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5188 -2.8565 5.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7270 -2.8662 7.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 -2.3289 6.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0936 -1.2169 9.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3345 -0.6309 9.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8828 3.3382 4.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0335 1.4268 2.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3069 -0.6652 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4118 -3.0650 3.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 -2.3520 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7118 -4.1156 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6684 -2.0252 4.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9960 -2.7671 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5280 0.5021 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0385 -0.9196 3.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3720 0.3279 5.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9473 1.8863 4.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5580 1.9860 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9192 2.3230 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2766 0.6663 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2243 0.8705 2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3314 0.1274 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1529 -0.4711 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5670 0.9781 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3458 -1.1760 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6107 -0.8482 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2729 -1.9152 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3611 -0.6800 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4912 -0.2090 -4.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1358 -0.3818 -3.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2510 -1.6938 -3.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9835 1.0396 -7.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6921 0.7967 -6.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9192 2.2501 -6.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1840 2.5343 -8.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7100 0.9131 -7.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6504 1.3558 -9.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9142 1.5284 -9.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4502 1.7063 -10.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9767 2.8826 -9.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4122 -1.0642 -8.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0496 -0.6304 -9.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6817 -0.7359 -9.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9498 -2.6478 -9.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3258 -0.8483 -8.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 -1.1408 -6.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6683 -3.0494 -8.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
45 46 1 0 0 0 0
46 48 1 0 0 0 0
23 54 1 0 0 0 0
54 31 1 0 0 0 0
31 29 1 0 0 0 0
29 25 1 0 0 0 0
25 24 1 0 0 0 0
24 23 1 0 0 0 0
13 75 1 0 0 0 0
11 9 1 0 0 0 0
9 8 1 0 0 0 0
8 83 1 0 0 0 0
13 14 2 0 0 0 0
67 68 1 6 0 0 0
75 83 1 0 0 0 0
14 15 1 0 0 0 0
71 72 1 0 0 0 0
17 19 1 0 0 0 0
72 73 1 0 0 0 0
19 20 1 0 0 0 0
16 73 1 0 0 0 0
75 76 1 0 0 0 0
83 81 1 0 0 0 0
81 80 1 0 0 0 0
80 77 1 0 0 0 0
77 76 1 0 0 0 0
70 67 1 0 0 0 0
77 78 1 1 0 0 0
21 22 1 0 0 0 0
73 74 1 6 0 0 0
67 21 1 0 0 0 0
77 79 1 0 0 0 0
17 70 1 0 0 0 0
17 18 1 6 0 0 0
11 12 1 1 0 0 0
67 69 1 0 0 0 0
20 21 1 0 0 0 0
13 11 1 0 0 0 0
75166 1 6 0 0 0
17 16 1 0 0 0 0
70 71 1 0 0 0 0
16 15 1 0 0 0 0
73 11 1 0 0 0 0
29 30 1 0 0 0 0
83 84 1 6 0 0 0
31 32 1 0 0 0 0
8 7 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
23 22 1 0 0 0 0
26 28 1 0 0 0 0
54 55 1 0 0 0 0
50 51 1 0 0 0 0
33 42 1 0 0 0 0
42 40 1 0 0 0 0
40 38 1 0 0 0 0
38 35 1 0 0 0 0
35 34 1 0 0 0 0
34 33 1 0 0 0 0
38 39 1 0 0 0 0
56 65 1 0 0 0 0
65 63 1 0 0 0 0
63 61 1 0 0 0 0
61 58 1 0 0 0 0
58 57 1 0 0 0 0
57 56 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
65 66 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
40 41 1 0 0 0 0
9 10 1 0 0 0 0
42 43 1 0 0 0 0
84 85 1 0 0 0 0
35 36 1 0 0 0 0
81 82 1 0 0 0 0
36 37 1 0 0 0 0
7 5 1 0 0 0 0
44 43 1 0 0 0 0
5 6 2 0 0 0 0
48 50 1 0 0 0 0
5 3 1 0 0 0 0
50 52 1 0 0 0 0
3 4 1 0 0 0 0
52 44 1 0 0 0 0
3 2 1 0 0 0 0
44 45 1 0 0 0 0
2 1 1 0 0 0 0
48 49 1 0 0 0 0
52 53 1 0 0 0 0
46 47 1 0 0 0 0
33 32 1 0 0 0 0
56 55 1 0 0 0 0
53139 1 0 0 0 0
49135 1 0 0 0 0
48134 1 6 0 0 0
44129 1 6 0 0 0
47131 1 0 0 0 0
47132 1 0 0 0 0
47133 1 0 0 0 0
46130 1 1 0 0 0
52138 1 1 0 0 0
50136 1 1 0 0 0
51137 1 0 0 0 0
39125 1 0 0 0 0
33119 1 6 0 0 0
38124 1 1 0 0 0
40126 1 1 0 0 0
41127 1 0 0 0 0
42128 1 6 0 0 0
35120 1 6 0 0 0
36121 1 0 0 0 0
36122 1 0 0 0 0
37123 1 0 0 0 0
30117 1 0 0 0 0
23113 1 1 0 0 0
29116 1 6 0 0 0
31118 1 1 0 0 0
54140 1 6 0 0 0
25114 1 1 0 0 0
70158 1 1 0 0 0
71159 1 0 0 0 0
71160 1 0 0 0 0
72161 1 0 0 0 0
72162 1 0 0 0 0
16104 1 1 0 0 0
14101 1 0 0 0 0
15102 1 0 0 0 0
15103 1 0 0 0 0
19108 1 0 0 0 0
19109 1 0 0 0 0
20110 1 0 0 0 0
20111 1 0 0 0 0
21112 1 1 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
9 96 1 6 0 0 0
8 95 1 6 0 0 0
68152 1 0 0 0 0
68153 1 0 0 0 0
68154 1 0 0 0 0
81177 1 6 0 0 0
80175 1 0 0 0 0
80176 1 0 0 0 0
76167 1 0 0 0 0
76168 1 0 0 0 0
78169 1 0 0 0 0
78170 1 0 0 0 0
78171 1 0 0 0 0
74163 1 0 0 0 0
74164 1 0 0 0 0
74165 1 0 0 0 0
79172 1 0 0 0 0
79173 1 0 0 0 0
79174 1 0 0 0 0
18105 1 0 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
69155 1 0 0 0 0
69156 1 0 0 0 0
69157 1 0 0 0 0
84179 1 0 0 0 0
84180 1 0 0 0 0
28115 1 0 0 0 0
62147 1 0 0 0 0
56141 1 6 0 0 0
61146 1 1 0 0 0
63148 1 6 0 0 0
64149 1 0 0 0 0
65150 1 1 0 0 0
66151 1 0 0 0 0
58142 1 6 0 0 0
59143 1 0 0 0 0
59144 1 0 0 0 0
60145 1 0 0 0 0
10 97 1 0 0 0 0
85181 1 0 0 0 0
82178 1 0 0 0 0
3 91 1 6 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
4 94 1 0 0 0 0
2 89 1 0 0 0 0
2 90 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
M END
> <DATABASE_ID>
NP0041928
> <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])(O[H])[C@]5(C([H])([H])O[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[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[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H96O26/c1-11-23(2)49(76)85-47-46(73)58(10)25(26-18-54(4,5)19-31(63)59(26,47)22-62)12-13-30-56(8)16-15-32(55(6,7)29(56)14-17-57(30,58)9)80-53-45(84-51-40(71)37(68)34(65)27(20-60)78-51)42(41(72)43(82-53)48(74)75)81-52-44(38(69)35(66)28(21-61)79-52)83-50-39(70)36(67)33(64)24(3)77-50/h12,23-24,26-47,50-53,60-73H,11,13-22H2,1-10H3,(H,74,75)/t23-,24+,26+,27-,28-,29-,30-,31+,32+,33+,34-,35+,36-,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,50+,51+,52+,53-,56+,57-,58+,59-/m1/s1
> <INCHI_KEY>
XRAYNAZMYYMVBU-TVPLCEHKSA-N
> <FORMULA>
C59H96O26
> <MOLECULAR_WEIGHT>
1221.391
> <EXACT_MASS>
1220.618983211
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
128.18070253403005
> <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,7R,8S,8aS,9S,12aS,14aR,14bR)-7,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-{[(2R)-2-methylbutanoyl]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}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.78
> <JCHEM_LOGP>
-0.8451904806666707
> <ALOGPS_LOGS>
-2.76
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.909688014160446
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281554840085083
> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989543
> <JCHEM_POLAR_SURFACE_AREA>
420.6600000000001
> <JCHEM_REFRACTIVITY>
288.85130000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.12e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aS,6aR,6bS,7R,8S,8aS,9S,12aS,14aR,14bR)-7,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-{[(2R)-2-methylbutanoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-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 NP0041928 (sanchakasaponin B)
RDKit 3D
181189 0 0 0 0 0 0 0 0999 V2000
-8.0280 -2.4963 -6.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5980 -3.0022 -6.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7731 -2.2425 -5.4531 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2477 -2.4720 -4.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3235 -2.6723 -5.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8980 -3.7832 -5.2759 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5659 -1.6430 -6.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1518 -1.8872 -6.1956 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4020 -1.6854 -4.8429 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9950 -2.4914 -3.8128 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 -0.1910 -4.3449 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6399 0.2433 -3.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0098 0.7803 -5.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2288 1.8709 -5.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4784 2.2942 -4.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0967 1.4853 -2.8707 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9181 1.9070 -1.5738 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4570 1.9347 -1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5204 3.3826 -1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7049 3.7578 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0339 2.8137 1.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0400 2.5719 2.2498 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7826 3.2139 3.5007 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6667 4.6186 3.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3188 5.3089 4.5041 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1895 6.7876 4.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8336 7.4538 4.2339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3312 7.3507 3.7175 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3598 5.1062 5.6101 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8688 5.6958 6.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6316 3.6034 5.8276 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7630 3.3922 6.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 3.4499 8.0986 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6566 4.8029 8.5317 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3308 4.9726 9.9209 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6668 6.4201 10.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2393 6.7030 11.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9881 3.9061 10.8371 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5899 4.4493 12.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0633 3.1085 10.0944 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1910 3.9584 9.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5138 2.4984 8.7972 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9253 1.2295 9.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3928 0.4743 8.0718 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0144 0.8072 7.9208 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1548 -0.2565 7.4845 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0329 0.3896 6.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 -1.2722 6.5868 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0167 -2.2958 6.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 -1.9206 7.3401 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0615 -2.2831 6.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6090 -1.0072 8.4276 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9987 -1.3199 8.6252 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 2.9211 4.4775 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1015 1.5071 4.7074 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9991 0.8770 3.7809 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4766 -0.4320 3.5326 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2590 -1.1895 2.6102 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5443 -2.5271 2.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2838 -3.3526 1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6833 -1.4044 3.1469 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5384 -2.0589 2.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3132 -0.0517 3.4744 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0041928 (sanchakasaponin B)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 -8.028 -2.496 -6.614 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.598 -3.002 -6.499 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.773 -2.243 -5.453 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.248 -2.472 -4.021 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.324 -2.672 -5.567 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.898 -3.783 -5.276 0.00 0.00 O+0 HETATM 7 O UNK 0 -3.566 -1.643 -6.037 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.152 -1.887 -6.196 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.402 -1.685 -4.843 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.995 -2.491 -3.813 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.275 -0.191 -4.345 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.640 0.243 -3.720 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.010 0.780 -5.526 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.229 1.871 -5.382 0.00 0.00 C+0 HETATM 15 C UNK 0 0.478 2.294 -4.130 0.00 0.00 C+0 HETATM 16 C UNK 0 0.097 1.485 -2.871 0.00 0.00 C+0 HETATM 17 C UNK 0 0.918 1.907 -1.574 0.00 0.00 C+0 HETATM 18 C UNK 0 2.457 1.935 -1.802 0.00 0.00 C+0 HETATM 19 C UNK 0 0.520 3.383 -1.226 0.00 0.00 C+0 HETATM 20 C UNK 0 0.705 3.758 0.236 0.00 0.00 C+0 HETATM 21 C UNK 0 0.034 2.814 1.247 0.00 0.00 C+0 HETATM 22 O UNK 0 1.040 2.572 2.250 0.00 0.00 O+0 HETATM 23 C UNK 0 0.783 3.214 3.501 0.00 0.00 C+0 HETATM 24 O UNK 0 0.667 4.619 3.305 0.00 0.00 O+0 HETATM 25 C UNK 0 0.319 5.309 4.504 0.00 0.00 C+0 HETATM 26 C UNK 0 0.190 6.788 4.169 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.834 7.454 4.234 0.00 0.00 O+0 HETATM 28 O UNK 0 1.331 7.351 3.717 0.00 0.00 O+0 HETATM 29 C UNK 0 1.360 5.106 5.610 0.00 0.00 C+0 HETATM 30 O UNK 0 0.869 5.696 6.819 0.00 0.00 O+0 HETATM 31 C UNK 0 1.632 3.603 5.828 0.00 0.00 C+0 HETATM 32 O UNK 0 2.763 3.392 6.693 0.00 0.00 O+0 HETATM 33 C UNK 0 2.501 3.450 8.099 0.00 0.00 C+0 HETATM 34 O UNK 0 2.657 4.803 8.532 0.00 0.00 O+0 HETATM 35 C UNK 0 2.331 4.973 9.921 0.00 0.00 C+0 HETATM 36 C UNK 0 2.667 6.420 10.299 0.00 0.00 C+0 HETATM 37 O UNK 0 2.239 6.703 11.631 0.00 0.00 O+0 HETATM 38 C UNK 0 2.988 3.906 10.837 0.00 0.00 C+0 HETATM 39 O UNK 0 3.590 4.449 12.021 0.00 0.00 O+0 HETATM 40 C UNK 0 4.063 3.108 10.094 0.00 0.00 C+0 HETATM 41 O UNK 0 5.191 3.958 9.838 0.00 0.00 O+0 HETATM 42 C UNK 0 3.514 2.498 8.797 0.00 0.00 C+0 HETATM 43 O UNK 0 2.925 1.230 9.169 0.00 0.00 O+0 HETATM 44 C UNK 0 2.393 0.474 8.072 0.00 0.00 C+0 HETATM 45 O UNK 0 1.014 0.807 7.921 0.00 0.00 O+0 HETATM 46 C UNK 0 0.155 -0.257 7.484 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.033 0.390 6.777 0.00 0.00 C+0 HETATM 48 C UNK 0 0.871 -1.272 6.587 0.00 0.00 C+0 HETATM 49 O UNK 0 -0.017 -2.296 6.130 0.00 0.00 O+0 HETATM 50 C UNK 0 2.039 -1.921 7.340 0.00 0.00 C+0 HETATM 51 O UNK 0 3.062 -2.283 6.393 0.00 0.00 O+0 HETATM 52 C UNK 0 2.609 -1.007 8.428 0.00 0.00 C+0 HETATM 53 O UNK 0 3.999 -1.320 8.625 0.00 0.00 O+0 HETATM 54 C UNK 0 1.946 2.921 4.478 0.00 0.00 C+0 HETATM 55 O UNK 0 2.102 1.507 4.707 0.00 0.00 O+0 HETATM 56 C UNK 0 2.999 0.877 3.781 0.00 0.00 C+0 HETATM 57 O UNK 0 2.477 -0.432 3.533 0.00 0.00 O+0 HETATM 58 C UNK 0 3.259 -1.190 2.610 0.00 0.00 C+0 HETATM 59 C UNK 0 2.544 -2.527 2.380 0.00 0.00 C+0 HETATM 60 O UNK 0 3.284 -3.353 1.482 0.00 0.00 O+0 HETATM 61 C UNK 0 4.683 -1.404 3.147 0.00 0.00 C+0 HETATM 62 O UNK 0 5.538 -2.059 2.200 0.00 0.00 O+0 HETATM 63 C UNK 0 5.313 -0.052 3.474 0.00 0.00 C+0 HETATM 64 O UNK 0 6.590 -0.243 4.109 0.00 0.00 O+0 HETATM 65 C UNK 0 4.416 0.782 4.388 0.00 0.00 C+0 HETATM 66 O UNK 0 5.023 2.073 4.552 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.451 1.444 0.653 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.863 1.615 0.054 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.629 0.435 1.818 0.00 0.00 C+0 HETATM 70 C UNK 0 0.652 0.948 -0.355 0.00 0.00 C+0 HETATM 71 C UNK 0 0.599 -0.530 -0.784 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.346 -0.840 -1.934 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.058 -0.040 -3.229 0.00 0.00 C+0 HETATM 74 C UNK 0 1.270 -0.602 -3.825 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.620 0.513 -6.907 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.012 1.175 -7.042 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.681 0.980 -8.419 0.00 0.00 C+0 HETATM 78 C UNK 0 -5.140 1.474 -8.340 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.961 1.817 -9.495 0.00 0.00 C+0 HETATM 80 C UNK 0 -3.684 -0.510 -8.801 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.306 -1.166 -8.689 0.00 0.00 C+0 HETATM 82 O UNK 0 -2.404 -2.559 -9.003 0.00 0.00 O+0 HETATM 83 C UNK 0 -1.569 -0.982 -7.325 0.00 0.00 C+0 HETATM 84 C UNK 0 -0.081 -1.386 -7.581 0.00 0.00 C+0 HETATM 85 O UNK 0 0.067 -2.779 -7.833 0.00 0.00 O+0 HETATM 86 H UNK 0 -8.547 -3.021 -7.423 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.591 -2.669 -5.692 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.048 -1.425 -6.838 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.611 -4.074 -6.266 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.116 -2.908 -7.480 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.832 -1.166 -5.661 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.284 -3.540 -3.779 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.567 -1.996 -3.306 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.245 -2.051 -3.861 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.033 -2.938 -6.489 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.409 -2.109 -4.995 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.299 -3.330 -4.219 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.484 0.046 -4.379 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.685 1.315 -3.505 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.879 -0.291 -2.799 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.058 2.529 -6.234 0.00 0.00 H+0 HETATM 102 H UNK 0 1.550 2.216 -4.337 0.00 0.00 H+0 HETATM 103 H UNK 0 0.262 3.356 -3.964 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.919 1.807 -2.628 0.00 0.00 H+0 HETATM 105 H UNK 0 2.971 2.346 -0.924 0.00 0.00 H+0 HETATM 106 H UNK 0 2.747 2.568 -2.644 0.00 0.00 H+0 HETATM 107 H UNK 0 2.885 0.945 -1.954 0.00 0.00 H+0 HETATM 108 H UNK 0 1.107 4.082 -1.837 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.517 3.595 -1.501 0.00 0.00 H+0 HETATM 110 H UNK 0 1.779 3.842 0.446 0.00 0.00 H+0 HETATM 111 H UNK 0 0.309 4.770 0.389 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.829 3.321 1.700 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.155 2.803 3.898 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.672 4.975 4.839 0.00 0.00 H+0 HETATM 115 H UNK 0 1.070 8.270 3.503 0.00 0.00 H+0 HETATM 116 H UNK 0 2.303 5.608 5.362 0.00 0.00 H+0 HETATM 117 H UNK 0 1.627 5.670 7.441 0.00 0.00 H+0 HETATM 118 H UNK 0 0.758 3.115 6.279 0.00 0.00 H+0 HETATM 119 H UNK 0 1.471 3.142 8.306 0.00 0.00 H+0 HETATM 120 H UNK 0 1.242 4.857 10.019 0.00 0.00 H+0 HETATM 121 H UNK 0 3.744 6.604 10.222 0.00 0.00 H+0 HETATM 122 H UNK 0 2.165 7.114 9.615 0.00 0.00 H+0 HETATM 123 H UNK 0 2.387 7.658 11.768 0.00 0.00 H+0 HETATM 124 H UNK 0 2.206 3.214 11.173 0.00 0.00 H+0 HETATM 125 H UNK 0 2.987 5.153 12.347 0.00 0.00 H+0 HETATM 126 H UNK 0 4.437 2.315 10.754 0.00 0.00 H+0 HETATM 127 H UNK 0 5.384 4.380 10.700 0.00 0.00 H+0 HETATM 128 H UNK 0 4.356 2.282 8.126 0.00 0.00 H+0 HETATM 129 H UNK 0 2.938 0.715 7.155 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.231 -0.762 8.379 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.506 1.135 7.427 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.707 0.921 5.876 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.787 -0.350 6.494 0.00 0.00 H+0 HETATM 134 H UNK 0 1.246 -0.761 5.697 0.00 0.00 H+0 HETATM 135 H UNK 0 0.519 -2.857 5.537 0.00 0.00 H+0 HETATM 136 H UNK 0 1.727 -2.866 7.799 0.00 0.00 H+0 HETATM 137 H UNK 0 3.883 -2.329 6.929 0.00 0.00 H+0 HETATM 138 H UNK 0 2.094 -1.217 9.374 0.00 0.00 H+0 HETATM 139 H UNK 0 4.335 -0.631 9.233 0.00 0.00 H+0 HETATM 140 H UNK 0 2.883 3.338 4.086 0.00 0.00 H+0 HETATM 141 H UNK 0 3.034 1.427 2.834 0.00 0.00 H+0 HETATM 142 H UNK 0 3.307 -0.665 1.646 0.00 0.00 H+0 HETATM 143 H UNK 0 2.412 -3.065 3.325 0.00 0.00 H+0 HETATM 144 H UNK 0 1.547 -2.352 1.962 0.00 0.00 H+0 HETATM 145 H UNK 0 2.712 -4.116 1.275 0.00 0.00 H+0 HETATM 146 H UNK 0 4.668 -2.025 4.051 0.00 0.00 H+0 HETATM 147 H UNK 0 4.996 -2.767 1.785 0.00 0.00 H+0 HETATM 148 H UNK 0 5.528 0.502 2.551 0.00 0.00 H+0 HETATM 149 H UNK 0 7.038 -0.920 3.560 0.00 0.00 H+0 HETATM 150 H UNK 0 4.372 0.328 5.384 0.00 0.00 H+0 HETATM 151 H UNK 0 5.947 1.886 4.811 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.558 1.986 0.819 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.919 2.323 -0.769 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.277 0.666 -0.293 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.224 0.871 2.629 0.00 0.00 H+0 HETATM 156 H UNK 0 0.331 0.127 2.237 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.153 -0.471 1.495 0.00 0.00 H+0 HETATM 158 H UNK 0 1.567 0.978 0.260 0.00 0.00 H+0 HETATM 159 H UNK 0 0.346 -1.176 0.062 0.00 0.00 H+0 HETATM 160 H UNK 0 1.611 -0.848 -1.064 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.273 -1.915 -2.136 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.361 -0.680 -1.579 0.00 0.00 H+0 HETATM 163 H UNK 0 1.491 -0.209 -4.819 0.00 0.00 H+0 HETATM 164 H UNK 0 2.136 -0.382 -3.206 0.00 0.00 H+0 HETATM 165 H UNK 0 1.251 -1.694 -3.901 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.984 1.040 -7.635 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.692 0.797 -6.276 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.919 2.250 -6.835 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.184 2.534 -8.065 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.710 0.913 -7.591 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.650 1.356 -9.302 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.914 1.528 -9.622 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.450 1.706 -10.470 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.977 2.883 -9.238 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.412 -1.064 -8.199 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.050 -0.630 -9.830 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.682 -0.736 -9.482 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.950 -2.648 -9.806 0.00 0.00 H+0 HETATM 179 H UNK 0 0.326 -0.848 -8.446 0.00 0.00 H+0 HETATM 180 H UNK 0 0.570 -1.141 -6.740 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.668 -3.049 -8.424 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 3 1 89 90 CONECT 3 5 4 2 91 CONECT 4 3 92 93 94 CONECT 5 7 6 3 CONECT 6 5 CONECT 7 8 5 CONECT 8 9 83 7 95 CONECT 9 11 8 10 96 CONECT 10 9 97 CONECT 11 9 12 13 73 CONECT 12 11 98 99 100 CONECT 13 75 14 11 CONECT 14 13 15 101 CONECT 15 14 16 102 103 CONECT 16 73 17 15 104 CONECT 17 19 70 18 16 CONECT 18 17 105 106 107 CONECT 19 17 20 108 109 CONECT 20 19 21 110 111 CONECT 21 22 67 20 112 CONECT 22 21 23 CONECT 23 54 24 22 113 CONECT 24 25 23 CONECT 25 29 24 26 114 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 115 CONECT 29 31 25 30 116 CONECT 30 29 117 CONECT 31 54 29 32 118 CONECT 32 31 33 CONECT 33 42 34 32 119 CONECT 34 35 33 CONECT 35 38 34 36 120 CONECT 36 35 37 121 122 CONECT 37 36 123 CONECT 38 40 35 39 124 CONECT 39 38 125 CONECT 40 42 38 41 126 CONECT 41 40 127 CONECT 42 33 40 43 128 CONECT 43 42 44 CONECT 44 43 52 45 129 CONECT 45 46 44 CONECT 46 45 48 47 130 CONECT 47 46 131 132 133 CONECT 48 46 50 49 134 CONECT 49 48 135 CONECT 50 51 48 52 136 CONECT 51 50 137 CONECT 52 50 44 53 138 CONECT 53 52 139 CONECT 54 23 31 55 140 CONECT 55 54 56 CONECT 56 65 57 55 141 CONECT 57 58 56 CONECT 58 61 57 59 142 CONECT 59 58 60 143 144 CONECT 60 59 145 CONECT 61 63 58 62 146 CONECT 62 61 147 CONECT 63 65 61 64 148 CONECT 64 63 149 CONECT 65 56 63 66 150 CONECT 66 65 151 CONECT 67 68 70 21 69 CONECT 68 67 152 153 154 CONECT 69 67 155 156 157 CONECT 70 67 17 71 158 CONECT 71 72 70 159 160 CONECT 72 71 73 161 162 CONECT 73 72 16 74 11 CONECT 74 73 163 164 165 CONECT 75 13 83 76 166 CONECT 76 75 77 167 168 CONECT 77 80 76 78 79 CONECT 78 77 169 170 171 CONECT 79 77 172 173 174 CONECT 80 81 77 175 176 CONECT 81 83 80 82 177 CONECT 82 81 178 CONECT 83 8 75 81 84 CONECT 84 83 85 179 180 CONECT 85 84 181 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 2 CONECT 91 3 CONECT 92 4 CONECT 93 4 CONECT 94 4 CONECT 95 8 CONECT 96 9 CONECT 97 10 CONECT 98 12 CONECT 99 12 CONECT 100 12 CONECT 101 14 CONECT 102 15 CONECT 103 15 CONECT 104 16 CONECT 105 18 CONECT 106 18 CONECT 107 18 CONECT 108 19 CONECT 109 19 CONECT 110 20 CONECT 111 20 CONECT 112 21 CONECT 113 23 CONECT 114 25 CONECT 115 28 CONECT 116 29 CONECT 117 30 CONECT 118 31 CONECT 119 33 CONECT 120 35 CONECT 121 36 CONECT 122 36 CONECT 123 37 CONECT 124 38 CONECT 125 39 CONECT 126 40 CONECT 127 41 CONECT 128 42 CONECT 129 44 CONECT 130 46 CONECT 131 47 CONECT 132 47 CONECT 133 47 CONECT 134 48 CONECT 135 49 CONECT 136 50 CONECT 137 51 CONECT 138 52 CONECT 139 53 CONECT 140 54 CONECT 141 56 CONECT 142 58 CONECT 143 59 CONECT 144 59 CONECT 145 60 CONECT 146 61 CONECT 147 62 CONECT 148 63 CONECT 149 64 CONECT 150 65 CONECT 151 66 CONECT 152 68 CONECT 153 68 CONECT 154 68 CONECT 155 69 CONECT 156 69 CONECT 157 69 CONECT 158 70 CONECT 159 71 CONECT 160 71 CONECT 161 72 CONECT 162 72 CONECT 163 74 CONECT 164 74 CONECT 165 74 CONECT 166 75 CONECT 167 76 CONECT 168 76 CONECT 169 78 CONECT 170 78 CONECT 171 78 CONECT 172 79 CONECT 173 79 CONECT 174 79 CONECT 175 80 CONECT 176 80 CONECT 177 81 CONECT 178 82 CONECT 179 84 CONECT 180 84 CONECT 181 85 MASTER 0 0 0 0 0 0 0 0 181 0 378 0 END SMILES for NP0041928 (sanchakasaponin B)[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])(O[H])[C@]5(C([H])([H])O[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[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[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0041928 (sanchakasaponin B)InChI=1S/C59H96O26/c1-11-23(2)49(76)85-47-46(73)58(10)25(26-18-54(4,5)19-31(63)59(26,47)22-62)12-13-30-56(8)16-15-32(55(6,7)29(56)14-17-57(30,58)9)80-53-45(84-51-40(71)37(68)34(65)27(20-60)78-51)42(41(72)43(82-53)48(74)75)81-52-44(38(69)35(66)28(21-61)79-52)83-50-39(70)36(67)33(64)24(3)77-50/h12,23-24,26-47,50-53,60-73H,11,13-22H2,1-10H3,(H,74,75)/t23-,24+,26+,27-,28-,29-,30-,31+,32+,33+,34-,35+,36-,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,50+,51+,52+,53-,56+,57-,58+,59-/m1/s1 3D Structure for NP0041928 (sanchakasaponin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H96O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1221.3910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1220.61898 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aS,6aR,6bS,7R,8S,8aS,9S,12aS,14aR,14bR)-7,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-{[(2R)-2-methylbutanoyl]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}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-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,4aS,6aR,6bS,7R,8S,8aS,9S,12aS,14aR,14bR)-7,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-{[(2R)-2-methylbutanoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-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])([H])[C@]([H])(O[H])[C@]5(C([H])([H])O[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[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[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H96O26/c1-11-23(2)49(76)85-47-46(73)58(10)25(26-18-54(4,5)19-31(63)59(26,47)22-62)12-13-30-56(8)16-15-32(55(6,7)29(56)14-17-57(30,58)9)80-53-45(84-51-40(71)37(68)34(65)27(20-60)78-51)42(41(72)43(82-53)48(74)75)81-52-44(38(69)35(66)28(21-61)79-52)83-50-39(70)36(67)33(64)24(3)77-50/h12,23-24,26-47,50-53,60-73H,11,13-22H2,1-10H3,(H,74,75)/t23-,24+,26+,27-,28-,29-,30-,31+,32+,33+,34-,35+,36-,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,50+,51+,52+,53-,56+,57-,58+,59-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XRAYNAZMYYMVBU-TVPLCEHKSA-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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