Showing NP-Card for sanchakasaponin A (NP0041927)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:43:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:16:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0041927 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | sanchakasaponin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | sanchakasaponin A is found in Camellia japonica. It was first documented in 2012 (Fujimoto, K., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0041927 (sanchakasaponin A)
Mrv1652306212101433D
160168 0 0 0 0 999 V2000
0.7730 1.6596 2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1202 1.3556 2.6746 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0175 0.0583 3.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2060 -0.3693 3.9380 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2911 -0.5206 3.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2581 -1.7600 2.2812 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0095 -1.5373 0.9445 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2049 -0.7345 0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8115 0.4946 -0.3190 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0335 0.3453 -1.2527 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8275 1.5476 -1.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6853 0.1438 -2.7383 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5207 -1.3360 -3.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8894 -2.3074 -2.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9973 -1.5093 -4.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6709 1.0410 -3.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4571 0.9613 -2.4216 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8738 -0.3324 -2.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5263 -0.5079 -2.1259 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5467 0.4167 -2.8596 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7526 -0.2039 -3.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4102 -1.3351 -2.5024 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0725 -2.2452 -3.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 -2.1940 -1.6997 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4589 -2.0130 -0.1599 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8357 -1.9779 0.5086 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0527 -1.7123 -0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5127 -3.0927 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5664 -0.7544 -1.5632 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1749 0.6195 -0.9556 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1397 1.1610 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1168 0.4598 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1993 1.2407 1.3884 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0378 1.2073 2.9192 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9685 2.2298 3.6275 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2643 3.5950 3.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2605 1.7236 5.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2982 2.4140 2.8529 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6728 1.1710 2.0448 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6409 0.8878 0.9310 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9623 1.7209 -0.2009 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7897 -0.5529 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8639 -1.1573 0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6307 -1.1750 -0.3394 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2904 -1.0487 0.4232 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4299 -1.7866 1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1366 -2.0155 -2.1948 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1068 -2.8307 -1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3526 -2.6007 -3.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7263 1.3798 -0.9573 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2010 2.7398 -0.8771 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1631 3.6942 -0.6338 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4516 3.9493 -1.8419 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3938 4.9135 -1.6652 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6624 5.0672 -3.0038 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2081 3.7889 -3.4519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9539 6.2609 -1.1936 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9034 7.1957 -0.9443 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7601 6.0661 0.0894 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3754 7.3138 0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8192 4.9801 -0.0877 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4690 4.7774 1.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2238 -2.7619 0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0597 -3.6715 0.9791 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3748 -4.8383 0.0413 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1610 -4.3677 -1.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2893 -4.1041 2.2237 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0375 -4.7250 1.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9664 -2.8744 3.0862 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1468 -3.2981 4.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6090 0.6237 5.0504 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6322 0.6895 6.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7511 2.0293 4.4683 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9518 2.9919 5.5193 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4950 2.4370 3.6934 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7537 3.6968 3.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 1.6107 2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5459 0.9096 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 2.6462 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8743 1.3255 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 -1.3173 4.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 -2.0310 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9744 -1.0523 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1406 1.0062 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6840 -0.4655 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2457 2.2995 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5736 0.4434 -3.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9320 -2.4787 -4.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8095 1.7050 -2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5177 -0.2205 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3138 1.2565 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0318 0.8705 -3.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4792 0.5895 -3.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5351 -0.5757 -4.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3531 -2.5494 -4.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8829 -1.7143 -4.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4776 -3.1791 -3.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6023 -3.2531 -1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0653 -1.1012 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0939 -2.8240 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7770 -1.2127 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9799 -2.9228 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0580 -3.6742 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6725 -3.7319 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1765 -2.9838 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4329 -0.5604 -2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1860 0.5978 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1287 1.3669 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0679 2.2365 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0568 2.2971 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2706 0.2080 3.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9923 1.3954 3.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9085 4.3284 4.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 3.9981 2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3394 3.5153 4.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8024 0.7715 5.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3320 1.5689 5.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8713 2.4414 5.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1133 2.6600 3.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2247 3.2645 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6686 1.3243 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7541 0.3133 2.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8806 1.5150 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5875 -0.6986 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8955 -2.2271 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3991 -1.6163 2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3543 -2.8723 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6602 -1.4708 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7899 -3.8775 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1664 -2.4265 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1266 -2.8264 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8904 -2.0187 -4.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4182 -2.6521 -3.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9596 -3.6220 -3.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 1.2724 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4801 3.2955 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6806 4.5056 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3277 5.4662 -3.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2068 5.7250 -2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0174 3.2565 -3.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6017 6.6965 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 7.9560 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0924 5.8189 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0813 7.0871 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5987 5.3274 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8470 4.2960 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9950 -3.1613 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9470 -5.6145 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4669 -5.2841 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6399 -3.6502 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8525 -4.8375 2.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7450 -4.3347 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8886 -2.4719 3.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5870 -4.0235 3.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5571 0.3254 5.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4719 -0.2241 6.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6284 2.0925 3.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4208 2.6590 6.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 2.6049 4.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0746 4.2676 3.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
69 70 1 0 0 0 0
6 5 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
4 5 1 0 0 0 0
75 73 1 0 0 0 0
73 71 1 0 0 0 0
71 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 75 1 0 0 0 0
17 50 1 0 0 0 0
50 9 1 0 0 0 0
9 10 1 0 0 0 0
10 12 1 0 0 0 0
12 16 1 0 0 0 0
16 17 1 0 0 0 0
32 33 1 0 0 0 0
45 44 1 0 0 0 0
44 42 1 0 0 0 0
42 40 1 0 0 0 0
32 31 2 0 0 0 0
47 48 1 1 0 0 0
33 40 1 0 0 0 0
31 30 1 0 0 0 0
25 26 1 0 0 0 0
22 21 1 0 0 0 0
26 27 1 0 0 0 0
21 20 1 0 0 0 0
29 27 1 0 0 0 0
33 34 1 0 0 0 0
40 39 1 0 0 0 0
39 38 1 0 0 0 0
38 35 1 0 0 0 0
35 34 1 0 0 0 0
24 47 1 0 0 0 0
35 36 1 1 0 0 0
19 18 1 0 0 0 0
27 28 1 6 0 0 0
47 19 1 0 0 0 0
35 37 1 0 0 0 0
22 24 1 0 0 0 0
22 23 1 6 0 0 0
45 46 1 1 0 0 0
47 49 1 0 0 0 0
20 19 1 0 0 0 0
32 45 1 0 0 0 0
33110 1 6 0 0 0
22 29 1 0 0 0 0
24 25 1 0 0 0 0
29 30 1 0 0 0 0
27 45 1 0 0 0 0
10 11 1 0 0 0 0
40 41 1 6 0 0 0
9 8 1 0 0 0 0
42 43 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
17 18 1 0 0 0 0
13 15 1 0 0 0 0
50 51 1 0 0 0 0
73 74 1 0 0 0 0
7 6 1 0 0 0 0
6 69 1 0 0 0 0
69 67 1 0 0 0 0
67 64 1 0 0 0 0
64 63 1 0 0 0 0
63 7 1 0 0 0 0
67 68 1 0 0 0 0
52 61 1 0 0 0 0
61 59 1 0 0 0 0
59 57 1 0 0 0 0
57 54 1 0 0 0 0
54 53 1 0 0 0 0
53 52 1 0 0 0 0
57 58 1 0 0 0 0
59 60 1 0 0 0 0
61 62 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
75 76 1 0 0 0 0
2 1 1 0 0 0 0
71 72 1 0 0 0 0
7 8 1 0 0 0 0
52 51 1 0 0 0 0
72156 1 0 0 0 0
76160 1 0 0 0 0
75159 1 1 0 0 0
4 81 1 1 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
2 80 1 6 0 0 0
71155 1 1 0 0 0
73157 1 6 0 0 0
74158 1 0 0 0 0
68152 1 0 0 0 0
7 83 1 1 0 0 0
67151 1 1 0 0 0
69153 1 1 0 0 0
70154 1 0 0 0 0
6 82 1 6 0 0 0
64147 1 1 0 0 0
65148 1 0 0 0 0
65149 1 0 0 0 0
66150 1 0 0 0 0
11 86 1 0 0 0 0
17 89 1 6 0 0 0
10 85 1 1 0 0 0
9 84 1 1 0 0 0
50135 1 1 0 0 0
12 87 1 6 0 0 0
24 98 1 1 0 0 0
25 99 1 0 0 0 0
25100 1 0 0 0 0
26101 1 0 0 0 0
26102 1 0 0 0 0
29106 1 6 0 0 0
31109 1 0 0 0 0
30107 1 0 0 0 0
30108 1 0 0 0 0
21 93 1 0 0 0 0
21 94 1 0 0 0 0
20 91 1 0 0 0 0
20 92 1 0 0 0 0
19 90 1 1 0 0 0
46126 1 0 0 0 0
46127 1 0 0 0 0
46128 1 0 0 0 0
44124 1 0 0 0 0
44125 1 0 0 0 0
48129 1 0 0 0 0
48130 1 0 0 0 0
48131 1 0 0 0 0
39121 1 0 0 0 0
39122 1 0 0 0 0
38119 1 0 0 0 0
38120 1 0 0 0 0
34111 1 0 0 0 0
34112 1 0 0 0 0
36113 1 0 0 0 0
36114 1 0 0 0 0
36115 1 0 0 0 0
28103 1 0 0 0 0
28104 1 0 0 0 0
28105 1 0 0 0 0
37116 1 0 0 0 0
37117 1 0 0 0 0
37118 1 0 0 0 0
23 95 1 0 0 0 0
23 96 1 0 0 0 0
23 97 1 0 0 0 0
49132 1 0 0 0 0
49133 1 0 0 0 0
49134 1 0 0 0 0
41123 1 0 0 0 0
15 88 1 0 0 0 0
58142 1 0 0 0 0
52136 1 1 0 0 0
57141 1 6 0 0 0
59143 1 1 0 0 0
60144 1 0 0 0 0
61145 1 6 0 0 0
62146 1 0 0 0 0
54137 1 1 0 0 0
55138 1 0 0 0 0
55139 1 0 0 0 0
56140 1 0 0 0 0
M END
3D MOL for NP0041927 (sanchakasaponin A)
RDKit 3D
160168 0 0 0 0 0 0 0 0999 V2000
0.7730 1.6596 2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1202 1.3556 2.6746 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0175 0.0583 3.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2060 -0.3693 3.9380 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2911 -0.5206 3.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2581 -1.7600 2.2812 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0095 -1.5373 0.9445 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2049 -0.7345 0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8115 0.4946 -0.3190 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0335 0.3453 -1.2527 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8275 1.5476 -1.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6853 0.1438 -2.7383 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5207 -1.3360 -3.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8894 -2.3074 -2.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9973 -1.5093 -4.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6709 1.0410 -3.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4571 0.9613 -2.4216 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8738 -0.3324 -2.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5263 -0.5079 -2.1259 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5467 0.4167 -2.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7526 -0.2039 -3.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4102 -1.3351 -2.5024 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0725 -2.2452 -3.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 -2.1940 -1.6997 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4589 -2.0130 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 -1.9779 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0527 -1.7123 -0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5127 -3.0927 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5664 -0.7544 -1.5632 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1749 0.6195 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1397 1.1610 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1168 0.4598 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1993 1.2407 1.3884 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0378 1.2073 2.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9685 2.2298 3.6275 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2643 3.5950 3.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2605 1.7236 5.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2982 2.4140 2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6728 1.1710 2.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6409 0.8878 0.9310 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9623 1.7209 -0.2009 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7897 -0.5529 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8639 -1.1573 0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6307 -1.1750 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2904 -1.0487 0.4232 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4299 -1.7866 1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1366 -2.0155 -2.1948 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1068 -2.8307 -1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3526 -2.6007 -3.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7263 1.3798 -0.9573 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2010 2.7398 -0.8771 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1631 3.6942 -0.6338 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4516 3.9493 -1.8419 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3938 4.9135 -1.6652 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6624 5.0672 -3.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2081 3.7889 -3.4519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9539 6.2609 -1.1936 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9034 7.1957 -0.9443 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7601 6.0661 0.0894 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3754 7.3138 0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8192 4.9801 -0.0877 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4690 4.7774 1.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2238 -2.7619 0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0597 -3.6715 0.9791 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3748 -4.8383 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1610 -4.3677 -1.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2893 -4.1041 2.2237 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0375 -4.7250 1.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.1468 -3.2981 4.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6090 0.6237 5.0504 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6322 0.6895 6.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7511 2.0293 4.4683 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9518 2.9919 5.5193 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4950 2.4370 3.6934 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7537 3.6968 3.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.8743 1.3255 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9744 -1.0523 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1406 1.0062 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6840 -0.4655 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2457 2.2995 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8095 1.7050 -2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3138 1.2565 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0318 0.8705 -3.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0679 2.2365 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0568 2.2971 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8713 2.4414 5.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1133 2.6600 3.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2247 3.2645 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6686 1.3243 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7541 0.3133 2.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8806 1.5150 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5875 -0.6986 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8955 -2.2271 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3991 -1.6163 2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3543 -2.8723 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6602 -1.4708 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7899 -3.8775 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1664 -2.4265 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1266 -2.8264 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8904 -2.0187 -4.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4182 -2.6521 -3.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9596 -3.6220 -3.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 1.2724 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4801 3.2955 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6806 4.5056 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3277 5.4662 -3.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0174 3.2565 -3.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6017 6.6965 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 7.9560 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0924 5.8189 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0813 7.0871 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5987 5.3274 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8470 4.2960 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9950 -3.1613 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9470 -5.6145 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4669 -5.2841 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6399 -3.6502 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8525 -4.8375 2.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7450 -4.3347 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8886 -2.4719 3.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5870 -4.0235 3.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5571 0.3254 5.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4719 -0.2241 6.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6284 2.0925 3.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4208 2.6590 6.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 2.6049 4.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0746 4.2676 3.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
69 70 1 0
6 5 1 0
64 65 1 0
65 66 1 0
4 5 1 0
75 73 1 0
73 71 1 0
71 4 1 0
4 3 1 0
3 2 1 0
2 75 1 0
17 50 1 0
50 9 1 0
9 10 1 0
10 12 1 0
12 16 1 0
16 17 1 0
32 33 1 0
45 44 1 0
44 42 1 0
42 40 1 0
32 31 2 0
47 48 1 1
33 40 1 0
31 30 1 0
25 26 1 0
22 21 1 0
26 27 1 0
21 20 1 0
29 27 1 0
33 34 1 0
40 39 1 0
39 38 1 0
38 35 1 0
35 34 1 0
24 47 1 0
35 36 1 1
19 18 1 0
27 28 1 6
47 19 1 0
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22 24 1 0
22 23 1 6
45 46 1 1
47 49 1 0
20 19 1 0
32 45 1 0
33110 1 6
22 29 1 0
24 25 1 0
29 30 1 0
27 45 1 0
10 11 1 0
40 41 1 6
9 8 1 0
42 43 2 0
12 13 1 0
13 14 2 0
17 18 1 0
13 15 1 0
50 51 1 0
73 74 1 0
7 6 1 0
6 69 1 0
69 67 1 0
67 64 1 0
64 63 1 0
63 7 1 0
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4 81 1 1
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1 78 1 0
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2 80 1 6
71155 1 1
73157 1 6
74158 1 0
68152 1 0
7 83 1 1
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64147 1 1
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66150 1 0
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17 89 1 6
10 85 1 1
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50135 1 1
12 87 1 6
24 98 1 1
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26101 1 0
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30107 1 0
30108 1 0
21 93 1 0
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20 91 1 0
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46126 1 0
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39121 1 0
39122 1 0
38119 1 0
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28103 1 0
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57141 1 6
59143 1 1
60144 1 0
61145 1 6
62146 1 0
54137 1 1
55138 1 0
55139 1 0
56140 1 0
M END
3D SDF for NP0041927 (sanchakasaponin A)
Mrv1652306212101433D
160168 0 0 0 0 999 V2000
0.7730 1.6596 2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1202 1.3556 2.6746 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0175 0.0583 3.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2060 -0.3693 3.9380 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2911 -0.5206 3.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2581 -1.7600 2.2812 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0095 -1.5373 0.9445 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2049 -0.7345 0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8115 0.4946 -0.3190 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0335 0.3453 -1.2527 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8275 1.5476 -1.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6853 0.1438 -2.7383 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5207 -1.3360 -3.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8894 -2.3074 -2.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9973 -1.5093 -4.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6709 1.0410 -3.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4571 0.9613 -2.4216 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8738 -0.3324 -2.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5263 -0.5079 -2.1259 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5467 0.4167 -2.8596 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7526 -0.2039 -3.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4102 -1.3351 -2.5024 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0725 -2.2452 -3.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 -2.1940 -1.6997 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4589 -2.0130 -0.1599 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8357 -1.9779 0.5086 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0527 -1.7123 -0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5127 -3.0927 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5664 -0.7544 -1.5632 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1749 0.6195 -0.9556 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1397 1.1610 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1168 0.4598 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1993 1.2407 1.3884 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0378 1.2073 2.9192 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9685 2.2298 3.6275 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2643 3.5950 3.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2605 1.7236 5.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2982 2.4140 2.8529 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6728 1.1710 2.0448 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6409 0.8878 0.9310 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9623 1.7209 -0.2009 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7897 -0.5529 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8639 -1.1573 0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6307 -1.1750 -0.3394 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2904 -1.0487 0.4232 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4299 -1.7866 1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1366 -2.0155 -2.1948 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1068 -2.8307 -1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3526 -2.6007 -3.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7263 1.3798 -0.9573 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2010 2.7398 -0.8771 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1631 3.6942 -0.6338 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4516 3.9493 -1.8419 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3938 4.9135 -1.6652 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6624 5.0672 -3.0038 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2081 3.7889 -3.4519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9539 6.2609 -1.1936 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9034 7.1957 -0.9443 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7601 6.0661 0.0894 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3754 7.3138 0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8192 4.9801 -0.0877 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4690 4.7774 1.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2238 -2.7619 0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0597 -3.6715 0.9791 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3748 -4.8383 0.0413 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1610 -4.3677 -1.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2893 -4.1041 2.2237 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0375 -4.7250 1.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9664 -2.8744 3.0862 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1468 -3.2981 4.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6090 0.6237 5.0504 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6322 0.6895 6.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7511 2.0293 4.4683 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9518 2.9919 5.5193 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4950 2.4370 3.6934 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7537 3.6968 3.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 1.6107 2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5459 0.9096 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 2.6462 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8743 1.3255 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 -1.3173 4.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 -2.0310 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9744 -1.0523 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1406 1.0062 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6840 -0.4655 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2457 2.2995 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5736 0.4434 -3.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9320 -2.4787 -4.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8095 1.7050 -2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5177 -0.2205 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3138 1.2565 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0318 0.8705 -3.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4792 0.5895 -3.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4776 -3.1791 -3.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6023 -3.2531 -1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0653 -1.1012 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0939 -2.8240 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7770 -1.2127 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9799 -2.9228 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0580 -3.6742 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6725 -3.7319 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1765 -2.9838 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4329 -0.5604 -2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1860 0.5978 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1287 1.3669 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0679 2.2365 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0568 2.2971 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2706 0.2080 3.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9923 1.3954 3.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9085 4.3284 4.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 3.9981 2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3394 3.5153 4.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8024 0.7715 5.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8713 2.4414 5.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1133 2.6600 3.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7541 0.3133 2.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3991 -1.6163 2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6602 -1.4708 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7899 -3.8775 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1664 -2.4265 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1266 -2.8264 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8904 -2.0187 -4.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4182 -2.6521 -3.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9596 -3.6220 -3.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 1.2724 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4801 3.2955 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6806 4.5056 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3277 5.4662 -3.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0174 3.2565 -3.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6017 6.6965 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 7.9560 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0924 5.8189 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0813 7.0871 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5987 5.3274 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8470 4.2960 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9950 -3.1613 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9470 -5.6145 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4669 -5.2841 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6399 -3.6502 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8525 -4.8375 2.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7450 -4.3347 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8886 -2.4719 3.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5870 -4.0235 3.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5571 0.3254 5.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4719 -0.2241 6.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6284 2.0925 3.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4208 2.6590 6.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 2.6049 4.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0746 4.2676 3.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
69 70 1 0 0 0 0
6 5 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
4 5 1 0 0 0 0
75 73 1 0 0 0 0
73 71 1 0 0 0 0
71 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 75 1 0 0 0 0
17 50 1 0 0 0 0
50 9 1 0 0 0 0
9 10 1 0 0 0 0
10 12 1 0 0 0 0
12 16 1 0 0 0 0
16 17 1 0 0 0 0
32 33 1 0 0 0 0
45 44 1 0 0 0 0
44 42 1 0 0 0 0
42 40 1 0 0 0 0
32 31 2 0 0 0 0
47 48 1 1 0 0 0
33 40 1 0 0 0 0
31 30 1 0 0 0 0
25 26 1 0 0 0 0
22 21 1 0 0 0 0
26 27 1 0 0 0 0
21 20 1 0 0 0 0
29 27 1 0 0 0 0
33 34 1 0 0 0 0
40 39 1 0 0 0 0
39 38 1 0 0 0 0
38 35 1 0 0 0 0
35 34 1 0 0 0 0
24 47 1 0 0 0 0
35 36 1 1 0 0 0
19 18 1 0 0 0 0
27 28 1 6 0 0 0
47 19 1 0 0 0 0
35 37 1 0 0 0 0
22 24 1 0 0 0 0
22 23 1 6 0 0 0
45 46 1 1 0 0 0
47 49 1 0 0 0 0
20 19 1 0 0 0 0
32 45 1 0 0 0 0
33110 1 6 0 0 0
22 29 1 0 0 0 0
24 25 1 0 0 0 0
29 30 1 0 0 0 0
27 45 1 0 0 0 0
10 11 1 0 0 0 0
40 41 1 6 0 0 0
9 8 1 0 0 0 0
42 43 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
17 18 1 0 0 0 0
13 15 1 0 0 0 0
50 51 1 0 0 0 0
73 74 1 0 0 0 0
7 6 1 0 0 0 0
6 69 1 0 0 0 0
69 67 1 0 0 0 0
67 64 1 0 0 0 0
64 63 1 0 0 0 0
63 7 1 0 0 0 0
67 68 1 0 0 0 0
52 61 1 0 0 0 0
61 59 1 0 0 0 0
59 57 1 0 0 0 0
57 54 1 0 0 0 0
54 53 1 0 0 0 0
53 52 1 0 0 0 0
57 58 1 0 0 0 0
59 60 1 0 0 0 0
61 62 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
75 76 1 0 0 0 0
2 1 1 0 0 0 0
71 72 1 0 0 0 0
7 8 1 0 0 0 0
52 51 1 0 0 0 0
72156 1 0 0 0 0
76160 1 0 0 0 0
75159 1 1 0 0 0
4 81 1 1 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
2 80 1 6 0 0 0
71155 1 1 0 0 0
73157 1 6 0 0 0
74158 1 0 0 0 0
68152 1 0 0 0 0
7 83 1 1 0 0 0
67151 1 1 0 0 0
69153 1 1 0 0 0
70154 1 0 0 0 0
6 82 1 6 0 0 0
64147 1 1 0 0 0
65148 1 0 0 0 0
65149 1 0 0 0 0
66150 1 0 0 0 0
11 86 1 0 0 0 0
17 89 1 6 0 0 0
10 85 1 1 0 0 0
9 84 1 1 0 0 0
50135 1 1 0 0 0
12 87 1 6 0 0 0
24 98 1 1 0 0 0
25 99 1 0 0 0 0
25100 1 0 0 0 0
26101 1 0 0 0 0
26102 1 0 0 0 0
29106 1 6 0 0 0
31109 1 0 0 0 0
30107 1 0 0 0 0
30108 1 0 0 0 0
21 93 1 0 0 0 0
21 94 1 0 0 0 0
20 91 1 0 0 0 0
20 92 1 0 0 0 0
19 90 1 1 0 0 0
46126 1 0 0 0 0
46127 1 0 0 0 0
46128 1 0 0 0 0
44124 1 0 0 0 0
44125 1 0 0 0 0
48129 1 0 0 0 0
48130 1 0 0 0 0
48131 1 0 0 0 0
39121 1 0 0 0 0
39122 1 0 0 0 0
38119 1 0 0 0 0
38120 1 0 0 0 0
34111 1 0 0 0 0
34112 1 0 0 0 0
36113 1 0 0 0 0
36114 1 0 0 0 0
36115 1 0 0 0 0
28103 1 0 0 0 0
28104 1 0 0 0 0
28105 1 0 0 0 0
37116 1 0 0 0 0
37117 1 0 0 0 0
37118 1 0 0 0 0
23 95 1 0 0 0 0
23 96 1 0 0 0 0
23 97 1 0 0 0 0
49132 1 0 0 0 0
49133 1 0 0 0 0
49134 1 0 0 0 0
41123 1 0 0 0 0
15 88 1 0 0 0 0
58142 1 0 0 0 0
52136 1 1 0 0 0
57141 1 6 0 0 0
59143 1 1 0 0 0
60144 1 0 0 0 0
61145 1 6 0 0 0
62146 1 0 0 0 0
54137 1 1 0 0 0
55138 1 0 0 0 0
55139 1 0 0 0 0
56140 1 0 0 0 0
M END
> <DATABASE_ID>
NP0041927
> <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@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(O[H])C(=O)C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([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/C53H84O23/c1-21-30(57)33(60)36(63)44(69-21)75-41-35(62)32(59)25(20-55)71-46(41)73-39-38(65)40(43(66)67)74-47(42(39)76-45-37(64)34(61)31(58)24(19-54)70-45)72-29-12-13-50(6)26(49(29,4)5)11-14-51(7)27(50)10-9-22-23-17-48(2,3)15-16-53(23,68)28(56)18-52(22,51)8/h9,21,23-27,29-42,44-47,54-55,57-65,68H,10-20H2,1-8H3,(H,66,67)/t21-,23-,24+,25+,26+,27-,29-,30-,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,44-,45-,46-,47+,50-,51+,52+,53+/m0/s1
> <INCHI_KEY>
YITQKDGICLOBKK-SATLTZHZSA-N
> <FORMULA>
C53H84O23
> <MOLECULAR_WEIGHT>
1089.232
> <EXACT_MASS>
1088.540338965
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
160
> <JCHEM_AVERAGE_POLARIZABILITY>
111.08768513336148
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aS,6aR,6bS,8aR,12aS,14aS,14bR)-8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-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>
0.94
> <JCHEM_LOGP>
-0.361693759999998
> <ALOGPS_LOGS>
-2.88
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.88699472519218
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2815548400302355
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228437821364
> <JCHEM_POLAR_SURFACE_AREA>
370.97
> <JCHEM_REFRACTIVITY>
257.55340000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.45e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aS,6aR,6bS,8aR,12aS,14aS,14bR)-8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-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 NP0041927 (sanchakasaponin A)
RDKit 3D
160168 0 0 0 0 0 0 0 0999 V2000
0.7730 1.6596 2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1202 1.3556 2.6746 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0175 0.0583 3.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2060 -0.3693 3.9380 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2911 -0.5206 3.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2581 -1.7600 2.2812 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0095 -1.5373 0.9445 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2049 -0.7345 0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8115 0.4946 -0.3190 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0335 0.3453 -1.2527 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8275 1.5476 -1.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6853 0.1438 -2.7383 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5207 -1.3360 -3.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8894 -2.3074 -2.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9973 -1.5093 -4.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6709 1.0410 -3.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4571 0.9613 -2.4216 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8738 -0.3324 -2.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5263 -0.5079 -2.1259 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5467 0.4167 -2.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7526 -0.2039 -3.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4102 -1.3351 -2.5024 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0725 -2.2452 -3.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 -2.1940 -1.6997 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4589 -2.0130 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 -1.9779 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0527 -1.7123 -0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5127 -3.0927 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5664 -0.7544 -1.5632 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1749 0.6195 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1397 1.1610 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1168 0.4598 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1993 1.2407 1.3884 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0378 1.2073 2.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9685 2.2298 3.6275 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2643 3.5950 3.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2605 1.7236 5.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2982 2.4140 2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6728 1.1710 2.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6409 0.8878 0.9310 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9623 1.7209 -0.2009 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7897 -0.5529 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8639 -1.1573 0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6307 -1.1750 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2904 -1.0487 0.4232 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4299 -1.7866 1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1366 -2.0155 -2.1948 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1068 -2.8307 -1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3526 -2.6007 -3.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7263 1.3798 -0.9573 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2010 2.7398 -0.8771 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1631 3.6942 -0.6338 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4516 3.9493 -1.8419 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3938 4.9135 -1.6652 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6624 5.0672 -3.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2081 3.7889 -3.4519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9539 6.2609 -1.1936 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9034 7.1957 -0.9443 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7601 6.0661 0.0894 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3754 7.3138 0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8192 4.9801 -0.0877 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4690 4.7774 1.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2238 -2.7619 0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0597 -3.6715 0.9791 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3748 -4.8383 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1610 -4.3677 -1.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2893 -4.1041 2.2237 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0375 -4.7250 1.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9664 -2.8744 3.0862 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1468 -3.2981 4.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6090 0.6237 5.0504 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6322 0.6895 6.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7511 2.0293 4.4683 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9518 2.9919 5.5193 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4950 2.4370 3.6934 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7537 3.6968 3.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 1.6107 2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5459 0.9096 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 2.6462 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8743 1.3255 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 -1.3173 4.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 -2.0310 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9744 -1.0523 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1406 1.0062 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6840 -0.4655 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2457 2.2995 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5736 0.4434 -3.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9320 -2.4787 -4.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8095 1.7050 -2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5177 -0.2205 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3138 1.2565 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0318 0.8705 -3.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4792 0.5895 -3.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5351 -0.5757 -4.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3531 -2.5494 -4.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8829 -1.7143 -4.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4776 -3.1791 -3.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6023 -3.2531 -1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0653 -1.1012 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0939 -2.8240 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7770 -1.2127 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9799 -2.9228 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0580 -3.6742 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6725 -3.7319 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1765 -2.9838 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4329 -0.5604 -2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1860 0.5978 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1287 1.3669 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0679 2.2365 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0568 2.2971 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2706 0.2080 3.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9923 1.3954 3.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9085 4.3284 4.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 3.9981 2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3394 3.5153 4.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8024 0.7715 5.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3320 1.5689 5.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8713 2.4414 5.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1133 2.6600 3.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2247 3.2645 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6686 1.3243 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7541 0.3133 2.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8806 1.5150 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5875 -0.6986 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8955 -2.2271 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3991 -1.6163 2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3543 -2.8723 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6602 -1.4708 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7899 -3.8775 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1664 -2.4265 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1266 -2.8264 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8904 -2.0187 -4.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4182 -2.6521 -3.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9596 -3.6220 -3.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 1.2724 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4801 3.2955 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6806 4.5056 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3277 5.4662 -3.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2068 5.7250 -2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0174 3.2565 -3.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6017 6.6965 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 7.9560 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0924 5.8189 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0813 7.0871 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5987 5.3274 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8470 4.2960 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9950 -3.1613 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9470 -5.6145 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4669 -5.2841 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6399 -3.6502 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8525 -4.8375 2.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7450 -4.3347 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8886 -2.4719 3.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5870 -4.0235 3.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5571 0.3254 5.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4719 -0.2241 6.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6284 2.0925 3.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4208 2.6590 6.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 2.6049 4.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0746 4.2676 3.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
69 70 1 0
6 5 1 0
64 65 1 0
65 66 1 0
4 5 1 0
75 73 1 0
73 71 1 0
71 4 1 0
4 3 1 0
3 2 1 0
2 75 1 0
17 50 1 0
50 9 1 0
9 10 1 0
10 12 1 0
12 16 1 0
16 17 1 0
32 33 1 0
45 44 1 0
44 42 1 0
42 40 1 0
32 31 2 0
47 48 1 1
33 40 1 0
31 30 1 0
25 26 1 0
22 21 1 0
26 27 1 0
21 20 1 0
29 27 1 0
33 34 1 0
40 39 1 0
39 38 1 0
38 35 1 0
35 34 1 0
24 47 1 0
35 36 1 1
19 18 1 0
27 28 1 6
47 19 1 0
35 37 1 0
22 24 1 0
22 23 1 6
45 46 1 1
47 49 1 0
20 19 1 0
32 45 1 0
33110 1 6
22 29 1 0
24 25 1 0
29 30 1 0
27 45 1 0
10 11 1 0
40 41 1 6
9 8 1 0
42 43 2 0
12 13 1 0
13 14 2 0
17 18 1 0
13 15 1 0
50 51 1 0
73 74 1 0
7 6 1 0
6 69 1 0
69 67 1 0
67 64 1 0
64 63 1 0
63 7 1 0
67 68 1 0
52 61 1 0
61 59 1 0
59 57 1 0
57 54 1 0
54 53 1 0
53 52 1 0
57 58 1 0
59 60 1 0
61 62 1 0
54 55 1 0
55 56 1 0
75 76 1 0
2 1 1 0
71 72 1 0
7 8 1 0
52 51 1 0
72156 1 0
76160 1 0
75159 1 1
4 81 1 1
1 77 1 0
1 78 1 0
1 79 1 0
2 80 1 6
71155 1 1
73157 1 6
74158 1 0
68152 1 0
7 83 1 1
67151 1 1
69153 1 1
70154 1 0
6 82 1 6
64147 1 1
65148 1 0
65149 1 0
66150 1 0
11 86 1 0
17 89 1 6
10 85 1 1
9 84 1 1
50135 1 1
12 87 1 6
24 98 1 1
25 99 1 0
25100 1 0
26101 1 0
26102 1 0
29106 1 6
31109 1 0
30107 1 0
30108 1 0
21 93 1 0
21 94 1 0
20 91 1 0
20 92 1 0
19 90 1 1
46126 1 0
46127 1 0
46128 1 0
44124 1 0
44125 1 0
48129 1 0
48130 1 0
48131 1 0
39121 1 0
39122 1 0
38119 1 0
38120 1 0
34111 1 0
34112 1 0
36113 1 0
36114 1 0
36115 1 0
28103 1 0
28104 1 0
28105 1 0
37116 1 0
37117 1 0
37118 1 0
23 95 1 0
23 96 1 0
23 97 1 0
49132 1 0
49133 1 0
49134 1 0
41123 1 0
15 88 1 0
58142 1 0
52136 1 1
57141 1 6
59143 1 1
60144 1 0
61145 1 6
62146 1 0
54137 1 1
55138 1 0
55139 1 0
56140 1 0
M END
PDB for NP0041927 (sanchakasaponin 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 0.773 1.660 2.026 0.00 0.00 C+0 HETATM 2 C UNK 0 2.120 1.356 2.675 0.00 0.00 C+0 HETATM 3 O UNK 0 2.018 0.058 3.266 0.00 0.00 O+0 HETATM 4 C UNK 0 3.206 -0.369 3.938 0.00 0.00 C+0 HETATM 5 O UNK 0 4.291 -0.521 3.024 0.00 0.00 O+0 HETATM 6 C UNK 0 4.258 -1.760 2.281 0.00 0.00 C+0 HETATM 7 C UNK 0 5.010 -1.537 0.945 0.00 0.00 C+0 HETATM 8 O UNK 0 4.205 -0.735 0.078 0.00 0.00 O+0 HETATM 9 C UNK 0 4.811 0.495 -0.319 0.00 0.00 C+0 HETATM 10 C UNK 0 6.034 0.345 -1.253 0.00 0.00 C+0 HETATM 11 O UNK 0 6.827 1.548 -1.132 0.00 0.00 O+0 HETATM 12 C UNK 0 5.685 0.144 -2.738 0.00 0.00 C+0 HETATM 13 C UNK 0 5.521 -1.336 -3.112 0.00 0.00 C+0 HETATM 14 O UNK 0 5.889 -2.307 -2.468 0.00 0.00 O+0 HETATM 15 O UNK 0 4.997 -1.509 -4.346 0.00 0.00 O+0 HETATM 16 O UNK 0 4.671 1.041 -3.177 0.00 0.00 O+0 HETATM 17 C UNK 0 3.457 0.961 -2.422 0.00 0.00 C+0 HETATM 18 O UNK 0 2.874 -0.332 -2.589 0.00 0.00 O+0 HETATM 19 C UNK 0 1.526 -0.508 -2.126 0.00 0.00 C+0 HETATM 20 C UNK 0 0.547 0.417 -2.860 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.753 -0.204 -3.357 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.410 -1.335 -2.502 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.072 -2.245 -3.594 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.361 -2.194 -1.700 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.459 -2.013 -0.160 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.836 -1.978 0.509 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.053 -1.712 -0.414 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.513 -3.093 -0.954 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.566 -0.754 -1.563 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.175 0.620 -0.956 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.140 1.161 0.041 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.117 0.460 0.639 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.199 1.241 1.388 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.038 1.207 2.919 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.968 2.230 3.628 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.264 3.595 3.745 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.261 1.724 5.054 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.298 2.414 2.853 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.673 1.171 2.045 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.641 0.888 0.931 0.00 0.00 C+0 HETATM 41 O UNK 0 -6.962 1.721 -0.201 0.00 0.00 O+0 HETATM 42 C UNK 0 -6.790 -0.553 0.419 0.00 0.00 C+0 HETATM 43 O UNK 0 -7.864 -1.157 0.507 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.631 -1.175 -0.339 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.290 -1.049 0.423 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.430 -1.787 1.789 0.00 0.00 C+0 HETATM 47 C UNK 0 1.137 -2.015 -2.195 0.00 0.00 C+0 HETATM 48 C UNK 0 2.107 -2.831 -1.296 0.00 0.00 C+0 HETATM 49 C UNK 0 1.353 -2.601 -3.612 0.00 0.00 C+0 HETATM 50 C UNK 0 3.726 1.380 -0.957 0.00 0.00 C+0 HETATM 51 O UNK 0 4.201 2.740 -0.877 0.00 0.00 O+0 HETATM 52 C UNK 0 3.163 3.694 -0.634 0.00 0.00 C+0 HETATM 53 O UNK 0 2.452 3.949 -1.842 0.00 0.00 O+0 HETATM 54 C UNK 0 1.394 4.914 -1.665 0.00 0.00 C+0 HETATM 55 C UNK 0 0.662 5.067 -3.004 0.00 0.00 C+0 HETATM 56 O UNK 0 0.208 3.789 -3.452 0.00 0.00 O+0 HETATM 57 C UNK 0 1.954 6.261 -1.194 0.00 0.00 C+0 HETATM 58 O UNK 0 0.903 7.196 -0.944 0.00 0.00 O+0 HETATM 59 C UNK 0 2.760 6.066 0.089 0.00 0.00 C+0 HETATM 60 O UNK 0 3.375 7.314 0.448 0.00 0.00 O+0 HETATM 61 C UNK 0 3.819 4.980 -0.088 0.00 0.00 C+0 HETATM 62 O UNK 0 4.469 4.777 1.179 0.00 0.00 O+0 HETATM 63 O UNK 0 5.224 -2.762 0.255 0.00 0.00 O+0 HETATM 64 C UNK 0 6.060 -3.672 0.979 0.00 0.00 C+0 HETATM 65 C UNK 0 6.375 -4.838 0.041 0.00 0.00 C+0 HETATM 66 O UNK 0 7.161 -4.368 -1.054 0.00 0.00 O+0 HETATM 67 C UNK 0 5.289 -4.104 2.224 0.00 0.00 C+0 HETATM 68 O UNK 0 4.037 -4.725 1.874 0.00 0.00 O+0 HETATM 69 C UNK 0 4.966 -2.874 3.086 0.00 0.00 C+0 HETATM 70 O UNK 0 4.147 -3.298 4.189 0.00 0.00 O+0 HETATM 71 C UNK 0 3.609 0.624 5.050 0.00 0.00 C+0 HETATM 72 O UNK 0 2.632 0.690 6.108 0.00 0.00 O+0 HETATM 73 C UNK 0 3.751 2.029 4.468 0.00 0.00 C+0 HETATM 74 O UNK 0 3.952 2.992 5.519 0.00 0.00 O+0 HETATM 75 C UNK 0 2.495 2.437 3.693 0.00 0.00 C+0 HETATM 76 O UNK 0 2.754 3.697 3.041 0.00 0.00 O+0 HETATM 77 H UNK 0 -0.036 1.611 2.763 0.00 0.00 H+0 HETATM 78 H UNK 0 0.546 0.910 1.262 0.00 0.00 H+0 HETATM 79 H UNK 0 0.756 2.646 1.555 0.00 0.00 H+0 HETATM 80 H UNK 0 2.874 1.325 1.883 0.00 0.00 H+0 HETATM 81 H UNK 0 2.953 -1.317 4.417 0.00 0.00 H+0 HETATM 82 H UNK 0 3.214 -2.031 2.076 0.00 0.00 H+0 HETATM 83 H UNK 0 5.974 -1.052 1.143 0.00 0.00 H+0 HETATM 84 H UNK 0 5.141 1.006 0.597 0.00 0.00 H+0 HETATM 85 H UNK 0 6.684 -0.466 -0.912 0.00 0.00 H+0 HETATM 86 H UNK 0 6.246 2.300 -1.372 0.00 0.00 H+0 HETATM 87 H UNK 0 6.574 0.443 -3.312 0.00 0.00 H+0 HETATM 88 H UNK 0 4.932 -2.479 -4.457 0.00 0.00 H+0 HETATM 89 H UNK 0 2.809 1.705 -2.888 0.00 0.00 H+0 HETATM 90 H UNK 0 1.518 -0.221 -1.071 0.00 0.00 H+0 HETATM 91 H UNK 0 0.314 1.256 -2.194 0.00 0.00 H+0 HETATM 92 H UNK 0 1.032 0.871 -3.732 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.479 0.590 -3.573 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.535 -0.576 -4.366 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.353 -2.549 -4.362 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.883 -1.714 -4.107 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.478 -3.179 -3.211 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.602 -3.253 -1.866 0.00 0.00 H+0 HETATM 99 H UNK 0 0.065 -1.101 0.138 0.00 0.00 H+0 HETATM 100 H UNK 0 0.094 -2.824 0.331 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.777 -1.213 1.293 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.980 -2.923 1.050 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.058 -3.674 -0.205 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.672 -3.732 -1.234 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.176 -2.984 -1.817 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.433 -0.560 -2.212 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.186 0.598 -0.493 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.129 1.367 -1.755 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.068 2.236 0.201 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.057 2.297 1.112 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.271 0.208 3.297 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.992 1.395 3.197 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.909 4.328 4.244 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.002 3.998 2.761 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.339 3.515 4.328 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.802 0.772 5.036 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.332 1.569 5.615 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.871 2.441 5.613 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.113 2.660 3.545 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.225 3.264 2.162 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.669 1.324 1.610 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.754 0.313 2.725 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.881 1.515 -0.458 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.588 -0.699 -1.326 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.896 -2.227 -0.493 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.399 -1.616 2.266 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.354 -2.872 1.686 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.660 -1.471 2.501 0.00 0.00 H+0 HETATM 129 H UNK 0 1.790 -3.878 -1.225 0.00 0.00 H+0 HETATM 130 H UNK 0 2.166 -2.426 -0.282 0.00 0.00 H+0 HETATM 131 H UNK 0 3.127 -2.826 -1.696 0.00 0.00 H+0 HETATM 132 H UNK 0 0.890 -2.019 -4.407 0.00 0.00 H+0 HETATM 133 H UNK 0 2.418 -2.652 -3.864 0.00 0.00 H+0 HETATM 134 H UNK 0 0.960 -3.622 -3.674 0.00 0.00 H+0 HETATM 135 H UNK 0 2.810 1.272 -0.371 0.00 0.00 H+0 HETATM 136 H UNK 0 2.480 3.296 0.124 0.00 0.00 H+0 HETATM 137 H UNK 0 0.681 4.506 -0.936 0.00 0.00 H+0 HETATM 138 H UNK 0 1.328 5.466 -3.777 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.207 5.725 -2.913 0.00 0.00 H+0 HETATM 140 H UNK 0 1.017 3.256 -3.563 0.00 0.00 H+0 HETATM 141 H UNK 0 2.602 6.697 -1.965 0.00 0.00 H+0 HETATM 142 H UNK 0 1.334 7.956 -0.501 0.00 0.00 H+0 HETATM 143 H UNK 0 2.092 5.819 0.924 0.00 0.00 H+0 HETATM 144 H UNK 0 4.081 7.087 1.087 0.00 0.00 H+0 HETATM 145 H UNK 0 4.599 5.327 -0.776 0.00 0.00 H+0 HETATM 146 H UNK 0 3.847 4.296 1.767 0.00 0.00 H+0 HETATM 147 H UNK 0 6.995 -3.161 1.243 0.00 0.00 H+0 HETATM 148 H UNK 0 6.947 -5.614 0.558 0.00 0.00 H+0 HETATM 149 H UNK 0 5.467 -5.284 -0.378 0.00 0.00 H+0 HETATM 150 H UNK 0 6.640 -3.650 -1.484 0.00 0.00 H+0 HETATM 151 H UNK 0 5.853 -4.838 2.810 0.00 0.00 H+0 HETATM 152 H UNK 0 3.745 -4.335 1.025 0.00 0.00 H+0 HETATM 153 H UNK 0 5.889 -2.472 3.522 0.00 0.00 H+0 HETATM 154 H UNK 0 3.587 -4.024 3.837 0.00 0.00 H+0 HETATM 155 H UNK 0 4.557 0.325 5.512 0.00 0.00 H+0 HETATM 156 H UNK 0 2.472 -0.224 6.410 0.00 0.00 H+0 HETATM 157 H UNK 0 4.628 2.092 3.814 0.00 0.00 H+0 HETATM 158 H UNK 0 3.421 2.659 6.274 0.00 0.00 H+0 HETATM 159 H UNK 0 1.667 2.605 4.393 0.00 0.00 H+0 HETATM 160 H UNK 0 3.075 4.268 3.776 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 3 75 1 80 CONECT 3 4 2 CONECT 4 5 71 3 81 CONECT 5 6 4 CONECT 6 5 7 69 82 CONECT 7 6 63 8 83 CONECT 8 9 7 CONECT 9 50 10 8 84 CONECT 10 9 12 11 85 CONECT 11 10 86 CONECT 12 10 16 13 87 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 88 CONECT 16 12 17 CONECT 17 50 16 18 89 CONECT 18 19 17 CONECT 19 18 47 20 90 CONECT 20 21 19 91 92 CONECT 21 22 20 93 94 CONECT 22 21 24 23 29 CONECT 23 22 95 96 97 CONECT 24 47 22 25 98 CONECT 25 26 24 99 100 CONECT 26 25 27 101 102 CONECT 27 26 29 28 45 CONECT 28 27 103 104 105 CONECT 29 27 22 30 106 CONECT 30 31 29 107 108 CONECT 31 32 30 109 CONECT 32 33 31 45 CONECT 33 32 40 34 110 CONECT 34 33 35 111 112 CONECT 35 38 34 36 37 CONECT 36 35 113 114 115 CONECT 37 35 116 117 118 CONECT 38 39 35 119 120 CONECT 39 40 38 121 122 CONECT 40 42 33 39 41 CONECT 41 40 123 CONECT 42 44 40 43 CONECT 43 42 CONECT 44 45 42 124 125 CONECT 45 44 46 32 27 CONECT 46 45 126 127 128 CONECT 47 48 24 19 49 CONECT 48 47 129 130 131 CONECT 49 47 132 133 134 CONECT 50 17 9 51 135 CONECT 51 50 52 CONECT 52 61 53 51 136 CONECT 53 54 52 CONECT 54 57 53 55 137 CONECT 55 54 56 138 139 CONECT 56 55 140 CONECT 57 59 54 58 141 CONECT 58 57 142 CONECT 59 61 57 60 143 CONECT 60 59 144 CONECT 61 52 59 62 145 CONECT 62 61 146 CONECT 63 64 7 CONECT 64 65 67 63 147 CONECT 65 64 66 148 149 CONECT 66 65 150 CONECT 67 69 64 68 151 CONECT 68 67 152 CONECT 69 70 6 67 153 CONECT 70 69 154 CONECT 71 73 4 72 155 CONECT 72 71 156 CONECT 73 75 71 74 157 CONECT 74 73 158 CONECT 75 73 2 76 159 CONECT 76 75 160 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 4 CONECT 82 6 CONECT 83 7 CONECT 84 9 CONECT 85 10 CONECT 86 11 CONECT 87 12 CONECT 88 15 CONECT 89 17 CONECT 90 19 CONECT 91 20 CONECT 92 20 CONECT 93 21 CONECT 94 21 CONECT 95 23 CONECT 96 23 CONECT 97 23 CONECT 98 24 CONECT 99 25 CONECT 100 25 CONECT 101 26 CONECT 102 26 CONECT 103 28 CONECT 104 28 CONECT 105 28 CONECT 106 29 CONECT 107 30 CONECT 108 30 CONECT 109 31 CONECT 110 33 CONECT 111 34 CONECT 112 34 CONECT 113 36 CONECT 114 36 CONECT 115 36 CONECT 116 37 CONECT 117 37 CONECT 118 37 CONECT 119 38 CONECT 120 38 CONECT 121 39 CONECT 122 39 CONECT 123 41 CONECT 124 44 CONECT 125 44 CONECT 126 46 CONECT 127 46 CONECT 128 46 CONECT 129 48 CONECT 130 48 CONECT 131 48 CONECT 132 49 CONECT 133 49 CONECT 134 49 CONECT 135 50 CONECT 136 52 CONECT 137 54 CONECT 138 55 CONECT 139 55 CONECT 140 56 CONECT 141 57 CONECT 142 58 CONECT 143 59 CONECT 144 60 CONECT 145 61 CONECT 146 62 CONECT 147 64 CONECT 148 65 CONECT 149 65 CONECT 150 66 CONECT 151 67 CONECT 152 68 CONECT 153 69 CONECT 154 70 CONECT 155 71 CONECT 156 72 CONECT 157 73 CONECT 158 74 CONECT 159 75 CONECT 160 76 MASTER 0 0 0 0 0 0 0 0 160 0 336 0 END SMILES for NP0041927 (sanchakasaponin 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@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(O[H])C(=O)C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([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 NP0041927 (sanchakasaponin A)InChI=1S/C53H84O23/c1-21-30(57)33(60)36(63)44(69-21)75-41-35(62)32(59)25(20-55)71-46(41)73-39-38(65)40(43(66)67)74-47(42(39)76-45-37(64)34(61)31(58)24(19-54)70-45)72-29-12-13-50(6)26(49(29,4)5)11-14-51(7)27(50)10-9-22-23-17-48(2,3)15-16-53(23,68)28(56)18-52(22,51)8/h9,21,23-27,29-42,44-47,54-55,57-65,68H,10-20H2,1-8H3,(H,66,67)/t21-,23-,24+,25+,26+,27-,29-,30-,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,44-,45-,46-,47+,50-,51+,52+,53+/m0/s1 3D Structure for NP0041927 (sanchakasaponin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H84O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1089.2320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1088.54034 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aS,6aR,6bS,8aR,12aS,14aS,14bR)-8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-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,8aR,12aS,14aS,14bR)-8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-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@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(O[H])C(=O)C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([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/C53H84O23/c1-21-30(57)33(60)36(63)44(69-21)75-41-35(62)32(59)25(20-55)71-46(41)73-39-38(65)40(43(66)67)74-47(42(39)76-45-37(64)34(61)31(58)24(19-54)70-45)72-29-12-13-50(6)26(49(29,4)5)11-14-51(7)27(50)10-9-22-23-17-48(2,3)15-16-53(23,68)28(56)18-52(22,51)8/h9,21,23-27,29-42,44-47,54-55,57-65,68H,10-20H2,1-8H3,(H,66,67)/t21-,23-,24+,25+,26+,27-,29-,30-,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,44-,45-,46-,47+,50-,51+,52+,53+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YITQKDGICLOBKK-SATLTZHZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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