Showing NP-Card for smilaxchinoside A (NP0030239)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 21:38:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:58:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0030239 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | smilaxchinoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | smilaxchinoside A is found in Smilax china. smilaxchinoside A was first documented in 2007 (Shao, B., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0030239 (smilaxchinoside A)
Mrv1652306192123383D
155163 0 0 0 0 999 V2000
5.4184 -1.3537 -7.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1370 -2.1358 -7.3598 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2228 -3.5928 -6.8517 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0852 -3.7185 -5.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 -4.1940 -4.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9279 -4.6975 -5.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9985 -5.2297 -4.5363 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1824 -4.2958 -4.3216 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6851 -4.6114 -2.9047 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2279 -3.3623 -2.1818 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4966 -2.8411 -2.8872 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1730 -1.7422 -2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9440 -1.4784 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4911 -0.2172 -0.1853 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4066 0.5646 0.5954 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6863 0.4219 1.9935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0131 1.3542 2.8412 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7609 0.7769 3.1941 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0166 1.6169 4.0476 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3941 0.9534 4.1844 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2593 -0.3709 4.7005 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6754 1.7822 5.4104 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1397 2.6830 6.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1218 2.6729 7.5818 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1466 3.6234 7.9162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7865 4.9816 7.6027 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9835 5.8587 7.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4727 5.4191 8.3627 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8867 6.7263 7.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6125 4.4279 8.1058 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7143 4.7768 8.9623 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1613 2.9911 8.3749 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9532 2.8459 9.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0986 2.3293 5.1942 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8607 2.2171 6.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 1.5825 4.0979 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0470 2.3978 3.8272 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0677 1.7520 3.0801 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0266 2.1459 1.6998 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2001 3.5580 1.5059 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0665 3.8292 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5611 4.0275 2.0370 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6871 5.4493 1.9460 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7376 3.5954 3.4969 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0890 3.8952 3.8922 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4510 2.1013 3.6661 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5038 1.3658 3.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0021 0.0702 0.2304 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8118 -1.4384 0.4700 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0200 -2.3322 0.0472 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7983 -2.8011 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5559 -3.6474 -0.6997 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4458 -4.4326 0.0408 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8043 -4.6897 -0.8005 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4926 -5.3232 -2.1672 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0775 -6.8032 -1.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6806 -5.3392 -3.1754 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7214 -4.2190 -3.2500 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9360 -4.4906 -2.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 -2.9497 -2.8984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9094 -1.4094 -6.7878 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7234 -0.1528 -7.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1135 0.8133 -6.5733 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9267 0.2658 -5.9888 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2980 1.1617 -5.0724 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8613 0.4137 -4.4040 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5584 1.2599 -3.4923 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1771 2.4247 -5.8066 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7431 3.3989 -4.9208 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0159 3.0773 -6.5085 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5679 4.1785 -7.3176 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7858 2.0850 -7.3822 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9773 2.7381 -7.8524 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3885 -0.3578 -7.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5615 -1.2245 -5.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2961 -1.8723 -7.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 -2.1644 -8.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4472 -4.1791 -7.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1774 -4.0404 -7.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9130 -3.3313 -4.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6548 -6.2079 -4.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9603 -4.4719 -5.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1143 -3.2463 -4.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5192 -5.3205 -3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4645 -2.5736 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2287 -2.4593 -3.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2196 -3.6512 -3.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8529 -1.1169 -2.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3366 -0.4742 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8887 0.4459 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5024 1.6250 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8642 2.3055 2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1643 2.5948 3.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0574 1.5190 4.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8739 0.8694 3.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6312 -0.8215 4.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7349 0.8111 5.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4832 1.6896 7.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6261 5.0725 6.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2192 5.7859 9.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8743 5.5217 7.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8032 6.9084 7.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2684 5.4688 9.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7883 6.8391 8.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9723 4.5344 7.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5872 4.2562 9.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 2.3020 8.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0068 3.0115 9.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0585 3.4003 4.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5343 2.9107 7.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2253 0.6214 4.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9613 0.6614 3.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3877 4.0985 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1568 4.8955 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8287 3.2824 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0950 3.4792 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3707 3.5992 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4642 5.6760 2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0835 4.1923 4.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6032 3.0823 3.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5013 1.8413 4.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1847 1.1519 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8135 0.2858 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2316 0.6161 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5861 -1.5984 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0965 -1.7298 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1831 -3.4437 1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1348 -1.9735 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6908 -3.3733 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4260 -4.3246 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8619 -5.3915 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1384 -3.9310 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4936 -5.3296 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3142 -3.7302 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1184 -7.3251 -2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8697 -7.3527 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8337 -6.8791 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2169 -6.2984 -3.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4573 -5.4082 -2.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6498 -3.6599 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 -4.5854 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7303 -2.2732 -3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0051 -2.0065 -6.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0367 -1.2589 -5.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8409 1.0502 -5.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0063 1.4449 -4.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5699 0.0410 -5.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4740 -0.4537 -3.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1456 0.6726 -2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9442 2.1756 -6.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 2.9010 -4.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6920 3.5210 -5.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0402 4.6826 -6.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1987 1.8236 -8.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6624 3.5627 -8.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
13 14 1 0 0 0 0
50 49 1 0 0 0 0
50 13 1 0 0 0 0
42 40 1 0 0 0 0
40 39 1 0 0 0 0
39 38 1 0 0 0 0
38 46 1 0 0 0 0
52 50 1 0 0 0 0
13 12 2 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
52 10 1 0 0 0 0
38 37 1 0 0 0 0
40 41 1 0 0 0 0
42 43 1 0 0 0 0
52 53 1 0 0 0 0
10 9 1 0 0 0 0
55 54 1 0 0 0 0
54 53 1 0 0 0 0
44 45 1 0 0 0 0
50 51 1 1 0 0 0
15 16 1 0 0 0 0
55 9 1 0 0 0 0
30 31 1 0 0 0 0
32 30 1 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
57 55 1 0 0 0 0
57 7 1 0 0 0 0
30 28 1 0 0 0 0
28 26 1 0 0 0 0
26 25 1 0 0 0 0
25 24 1 0 0 0 0
24 32 1 0 0 0 0
7 6 1 0 0 0 0
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5 58 1 0 0 0 0
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24 23 1 0 0 0 0
58 60 1 1 0 0 0
17 36 1 0 0 0 0
58 59 1 0 0 0 0
36 34 1 0 0 0 0
55 56 1 1 0 0 0
34 22 1 0 0 0 0
5 4 2 0 0 0 0
22 19 1 0 0 0 0
4 3 1 0 0 0 0
19 18 1 0 0 0 0
3 2 1 0 0 0 0
18 17 1 0 0 0 0
2 61 1 0 0 0 0
61 62 1 0 0 0 0
22 23 1 0 0 0 0
2 1 1 0 0 0 0
34 35 1 0 0 0 0
4 80 1 0 0 0 0
36 37 1 0 0 0 0
20 21 1 0 0 0 0
48 15 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
46 44 1 0 0 0 0
44 42 1 0 0 0 0
48 49 1 0 0 0 0
63 72 1 0 0 0 0
72 70 1 0 0 0 0
70 68 1 0 0 0 0
68 65 1 0 0 0 0
65 64 1 0 0 0 0
64 63 1 0 0 0 0
68 69 1 0 0 0 0
70 71 1 0 0 0 0
72 73 1 0 0 0 0
15 14 1 0 0 0 0
66 67 1 0 0 0 0
32 33 1 0 0 0 0
46 47 1 0 0 0 0
17 16 1 0 0 0 0
19 20 1 0 0 0 0
65 66 1 0 0 0 0
63 62 1 0 0 0 0
33108 1 0 0 0 0
32107 1 6 0 0 0
26 99 1 6 0 0 0
27100 1 0 0 0 0
27101 1 0 0 0 0
27102 1 0 0 0 0
24 98 1 1 0 0 0
28103 1 1 0 0 0
29104 1 0 0 0 0
30105 1 6 0 0 0
31106 1 0 0 0 0
47122 1 0 0 0 0
46121 1 1 0 0 0
40113 1 1 0 0 0
41114 1 0 0 0 0
41115 1 0 0 0 0
41116 1 0 0 0 0
38112 1 6 0 0 0
42117 1 6 0 0 0
43118 1 0 0 0 0
44119 1 1 0 0 0
45120 1 0 0 0 0
17 92 1 6 0 0 0
22 97 1 1 0 0 0
34109 1 6 0 0 0
35110 1 0 0 0 0
36111 1 1 0 0 0
20 94 1 0 0 0 0
20 95 1 0 0 0 0
19 93 1 6 0 0 0
21 96 1 0 0 0 0
48123 1 0 0 0 0
48124 1 0 0 0 0
15 91 1 6 0 0 0
14 89 1 0 0 0 0
14 90 1 0 0 0 0
49125 1 0 0 0 0
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12 88 1 0 0 0 0
11 86 1 0 0 0 0
11 87 1 0 0 0 0
52130 1 6 0 0 0
10 85 1 1 0 0 0
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63145 1 1 0 0 0
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69151 1 0 0 0 0
70152 1 1 0 0 0
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72154 1 6 0 0 0
73155 1 0 0 0 0
66147 1 0 0 0 0
66148 1 0 0 0 0
65146 1 1 0 0 0
67149 1 0 0 0 0
M END
3D MOL for NP0030239 (smilaxchinoside A)
RDKit 3D
155163 0 0 0 0 0 0 0 0999 V2000
5.4184 -1.3537 -7.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1370 -2.1358 -7.3598 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2228 -3.5928 -6.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0852 -3.7185 -5.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 -4.1940 -4.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9279 -4.6975 -5.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9985 -5.2297 -4.5363 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1824 -4.2958 -4.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6851 -4.6114 -2.9047 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2279 -3.3623 -2.1818 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4966 -2.8411 -2.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1730 -1.7422 -2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9440 -1.4784 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4911 -0.2172 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4066 0.5646 0.5954 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6863 0.4219 1.9935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0131 1.3542 2.8412 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7609 0.7769 3.1941 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0166 1.6169 4.0476 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3941 0.9534 4.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2593 -0.3709 4.7005 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6754 1.7822 5.4104 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1397 2.6830 6.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1218 2.6729 7.5818 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1466 3.6234 7.9162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7865 4.9816 7.6027 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9835 5.8587 7.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4727 5.4191 8.3627 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8867 6.7263 7.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6125 4.4279 8.1058 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7143 4.7768 8.9623 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1613 2.9911 8.3749 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9532 2.8459 9.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0986 2.3293 5.1942 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8607 2.2171 6.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 1.5825 4.0979 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0470 2.3978 3.8272 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0677 1.7520 3.0801 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0266 2.1459 1.6998 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2001 3.5580 1.5059 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0665 3.8292 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5611 4.0275 2.0370 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6871 5.4493 1.9460 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7376 3.5954 3.4969 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0890 3.8952 3.8922 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4510 2.1013 3.6661 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5038 1.3658 3.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0021 0.0702 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8118 -1.4384 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0200 -2.3322 0.0472 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7983 -2.8011 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5559 -3.6474 -0.6997 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4458 -4.4326 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8043 -4.6897 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4926 -5.3232 -2.1672 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0775 -6.8032 -1.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6806 -5.3392 -3.1754 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7214 -4.2190 -3.2500 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9360 -4.4906 -2.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 -2.9497 -2.8984 O 0 0 0 0 0 0 0 0 0 0 0 0
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67149 1 0
M END
3D SDF for NP0030239 (smilaxchinoside A)
Mrv1652306192123383D
155163 0 0 0 0 999 V2000
5.4184 -1.3537 -7.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1370 -2.1358 -7.3598 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2228 -3.5928 -6.8517 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.9902 -4.1940 -4.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9279 -4.6975 -5.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0166 1.6169 4.0476 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.3885 -0.3578 -7.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2684 5.4688 9.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7883 6.8391 8.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9678 2.3020 8.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1987 1.8236 -8.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6624 3.5627 -8.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
13 14 1 0 0 0 0
50 49 1 0 0 0 0
50 13 1 0 0 0 0
42 40 1 0 0 0 0
40 39 1 0 0 0 0
39 38 1 0 0 0 0
38 46 1 0 0 0 0
52 50 1 0 0 0 0
13 12 2 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
52 10 1 0 0 0 0
38 37 1 0 0 0 0
40 41 1 0 0 0 0
42 43 1 0 0 0 0
52 53 1 0 0 0 0
10 9 1 0 0 0 0
55 54 1 0 0 0 0
54 53 1 0 0 0 0
44 45 1 0 0 0 0
50 51 1 1 0 0 0
15 16 1 0 0 0 0
55 9 1 0 0 0 0
30 31 1 0 0 0 0
32 30 1 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
57 55 1 0 0 0 0
57 7 1 0 0 0 0
30 28 1 0 0 0 0
28 26 1 0 0 0 0
26 25 1 0 0 0 0
25 24 1 0 0 0 0
24 32 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 58 1 0 0 0 0
58 57 1 0 0 0 0
24 23 1 0 0 0 0
58 60 1 1 0 0 0
17 36 1 0 0 0 0
58 59 1 0 0 0 0
36 34 1 0 0 0 0
55 56 1 1 0 0 0
34 22 1 0 0 0 0
5 4 2 0 0 0 0
22 19 1 0 0 0 0
4 3 1 0 0 0 0
19 18 1 0 0 0 0
3 2 1 0 0 0 0
18 17 1 0 0 0 0
2 61 1 0 0 0 0
61 62 1 0 0 0 0
22 23 1 0 0 0 0
2 1 1 0 0 0 0
34 35 1 0 0 0 0
4 80 1 0 0 0 0
36 37 1 0 0 0 0
20 21 1 0 0 0 0
48 15 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
46 44 1 0 0 0 0
44 42 1 0 0 0 0
48 49 1 0 0 0 0
63 72 1 0 0 0 0
72 70 1 0 0 0 0
70 68 1 0 0 0 0
68 65 1 0 0 0 0
65 64 1 0 0 0 0
64 63 1 0 0 0 0
68 69 1 0 0 0 0
70 71 1 0 0 0 0
72 73 1 0 0 0 0
15 14 1 0 0 0 0
66 67 1 0 0 0 0
32 33 1 0 0 0 0
46 47 1 0 0 0 0
17 16 1 0 0 0 0
19 20 1 0 0 0 0
65 66 1 0 0 0 0
63 62 1 0 0 0 0
33108 1 0 0 0 0
32107 1 6 0 0 0
26 99 1 6 0 0 0
27100 1 0 0 0 0
27101 1 0 0 0 0
27102 1 0 0 0 0
24 98 1 1 0 0 0
28103 1 1 0 0 0
29104 1 0 0 0 0
30105 1 6 0 0 0
31106 1 0 0 0 0
47122 1 0 0 0 0
46121 1 1 0 0 0
40113 1 1 0 0 0
41114 1 0 0 0 0
41115 1 0 0 0 0
41116 1 0 0 0 0
38112 1 6 0 0 0
42117 1 6 0 0 0
43118 1 0 0 0 0
44119 1 1 0 0 0
45120 1 0 0 0 0
17 92 1 6 0 0 0
22 97 1 1 0 0 0
34109 1 6 0 0 0
35110 1 0 0 0 0
36111 1 1 0 0 0
20 94 1 0 0 0 0
20 95 1 0 0 0 0
19 93 1 6 0 0 0
21 96 1 0 0 0 0
48123 1 0 0 0 0
48124 1 0 0 0 0
15 91 1 6 0 0 0
14 89 1 0 0 0 0
14 90 1 0 0 0 0
49125 1 0 0 0 0
49126 1 0 0 0 0
12 88 1 0 0 0 0
11 86 1 0 0 0 0
11 87 1 0 0 0 0
52130 1 6 0 0 0
10 85 1 1 0 0 0
54133 1 0 0 0 0
54134 1 0 0 0 0
53131 1 0 0 0 0
53132 1 0 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
9 84 1 6 0 0 0
8 82 1 0 0 0 0
8 83 1 0 0 0 0
57138 1 6 0 0 0
7 81 1 6 0 0 0
60142 1 0 0 0 0
59139 1 0 0 0 0
59140 1 0 0 0 0
59141 1 0 0 0 0
56135 1 0 0 0 0
56136 1 0 0 0 0
56137 1 0 0 0 0
3 78 1 0 0 0 0
3 79 1 0 0 0 0
2 77 1 6 0 0 0
61143 1 0 0 0 0
61144 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
63145 1 1 0 0 0
68150 1 6 0 0 0
69151 1 0 0 0 0
70152 1 1 0 0 0
71153 1 0 0 0 0
72154 1 6 0 0 0
73155 1 0 0 0 0
66147 1 0 0 0 0
66148 1 0 0 0 0
65146 1 1 0 0 0
67149 1 0 0 0 0
M END
> <DATABASE_ID>
NP0030239
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C2/O[C@]3([H])C([H])([H])[C@]4([H])[C@@]5([H])C([H])([H])C([H])=C6C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])[C@@]2(O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H82O22/c1-20(19-65-45-38(60)37(59)34(56)29(17-52)70-45)7-10-31-51(6,64)44-28(69-31)16-27-25-9-8-23-15-24(11-13-49(23,4)26(25)12-14-50(27,44)5)68-48-43(73-47-40(62)36(58)33(55)22(3)67-47)41(63)42(30(18-53)71-48)72-46-39(61)35(57)32(54)21(2)66-46/h8,10,20-22,24-30,32-48,52-64H,7,9,11-19H2,1-6H3/b31-10-/t20-,21-,22-,24-,25-,26+,27+,28+,29+,30+,32-,33-,34+,35+,36+,37-,38+,39+,40+,41-,42+,43+,44+,45+,46-,47-,48+,49-,50-,51+/m0/s1
> <INCHI_KEY>
DIWSKCVBUNSYFT-ZKPOPOBVSA-N
> <FORMULA>
C51H82O22
> <MOLECULAR_WEIGHT>
1047.195
> <EXACT_MASS>
1046.52977428
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
109.95856652416849
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-6-{[(1R,2R,4R,6Z,7S,8S,9S,12R,13R,16S)-7-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
0.08
> <JCHEM_LOGP>
-2.1411841679999983
> <ALOGPS_LOGS>
-3.13
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.187255254645343
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751489729299811
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772987644327
> <JCHEM_POLAR_SURFACE_AREA>
346.06
> <JCHEM_REFRACTIVITY>
251.6316000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.68e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-6-{[(1R,2R,4R,6Z,7S,8S,9S,12R,13R,16S)-7-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0030239 (smilaxchinoside A)
RDKit 3D
155163 0 0 0 0 0 0 0 0999 V2000
5.4184 -1.3537 -7.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1370 -2.1358 -7.3598 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2228 -3.5928 -6.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0852 -3.7185 -5.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 -4.1940 -4.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9279 -4.6975 -5.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9985 -5.2297 -4.5363 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1824 -4.2958 -4.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6851 -4.6114 -2.9047 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2279 -3.3623 -2.1818 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4966 -2.8411 -2.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1730 -1.7422 -2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9440 -1.4784 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4911 -0.2172 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4066 0.5646 0.5954 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6863 0.4219 1.9935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0131 1.3542 2.8412 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7609 0.7769 3.1941 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0166 1.6169 4.0476 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3941 0.9534 4.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2593 -0.3709 4.7005 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6754 1.7822 5.4104 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1397 2.6830 6.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1218 2.6729 7.5818 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1466 3.6234 7.9162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7865 4.9816 7.6027 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9835 5.8587 7.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4727 5.4191 8.3627 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8867 6.7263 7.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6125 4.4279 8.1058 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7143 4.7768 8.9623 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1613 2.9911 8.3749 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9532 2.8459 9.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0986 2.3293 5.1942 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8607 2.2171 6.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 1.5825 4.0979 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0470 2.3978 3.8272 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0677 1.7520 3.0801 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0266 2.1459 1.6998 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2001 3.5580 1.5059 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0665 3.8292 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5611 4.0275 2.0370 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6871 5.4493 1.9460 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7376 3.5954 3.4969 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0890 3.8952 3.8922 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4510 2.1013 3.6661 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5038 1.3658 3.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0021 0.0702 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8118 -1.4384 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0200 -2.3322 0.0472 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7983 -2.8011 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5559 -3.6474 -0.6997 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4458 -4.4326 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8043 -4.6897 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4926 -5.3232 -2.1672 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0775 -6.8032 -1.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6806 -5.3392 -3.1754 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7214 -4.2190 -3.2500 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9360 -4.4906 -2.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 -2.9497 -2.8984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9094 -1.4094 -6.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7234 -0.1528 -7.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1135 0.8133 -6.5733 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9267 0.2658 -5.9888 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2980 1.1617 -5.0724 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8613 0.4137 -4.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5584 1.2599 -3.4923 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1771 2.4247 -5.8066 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7431 3.3989 -4.9208 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0159 3.0773 -6.5085 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5679 4.1785 -7.3176 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7858 2.0850 -7.3822 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9773 2.7381 -7.8524 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3885 -0.3578 -7.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5615 -1.2245 -5.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2961 -1.8723 -7.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 -2.1644 -8.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4472 -4.1791 -7.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1774 -4.0404 -7.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9130 -3.3313 -4.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6548 -6.2079 -4.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9603 -4.4719 -5.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1143 -3.2463 -4.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5192 -5.3205 -3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4645 -2.5736 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2196 -3.6512 -3.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8529 -1.1169 -2.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3366 -0.4742 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8887 0.4459 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5024 1.6250 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8642 2.3055 2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1643 2.5948 3.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0574 1.5190 4.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8739 0.8694 3.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6312 -0.8215 4.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7349 0.8111 5.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4832 1.6896 7.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6261 5.0725 6.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2192 5.7859 9.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8743 5.5217 7.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8032 6.9084 7.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2684 5.4688 9.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7883 6.8391 8.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9723 4.5344 7.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5872 4.2562 9.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 2.3020 8.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0068 3.0115 9.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0585 3.4003 4.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5343 2.9107 7.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2253 0.6214 4.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9613 0.6614 3.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3877 4.0985 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1568 4.8955 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8287 3.2824 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0950 3.4792 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3707 3.5992 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4642 5.6760 2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0835 4.1923 4.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6032 3.0823 3.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5013 1.8413 4.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1847 1.1519 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8135 0.2858 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2316 0.6161 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5861 -1.5984 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0965 -1.7298 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1831 -3.4437 1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1348 -1.9735 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6908 -3.3733 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4260 -4.3246 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1384 -3.9310 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4936 -5.3296 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3142 -3.7302 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1184 -7.3251 -2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8697 -7.3527 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8337 -6.8791 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2169 -6.2984 -3.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4573 -5.4082 -2.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6498 -3.6599 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 -4.5854 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7303 -2.2732 -3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0051 -2.0065 -6.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0367 -1.2589 -5.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8409 1.0502 -5.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0063 1.4449 -4.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5699 0.0410 -5.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6920 3.5210 -5.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0402 4.6826 -6.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1987 1.8236 -8.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6624 3.5627 -8.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
13 14 1 0
50 49 1 0
50 13 1 0
42 40 1 0
40 39 1 0
39 38 1 0
38 46 1 0
52 50 1 0
13 12 2 0
12 11 1 0
11 10 1 0
52 10 1 0
38 37 1 0
40 41 1 0
42 43 1 0
52 53 1 0
10 9 1 0
55 54 1 0
54 53 1 0
44 45 1 0
50 51 1 1
15 16 1 0
55 9 1 0
30 31 1 0
32 30 1 0
9 8 1 0
8 7 1 0
57 55 1 0
57 7 1 0
30 28 1 0
28 26 1 0
26 25 1 0
25 24 1 0
24 32 1 0
7 6 1 0
6 5 1 0
5 58 1 0
58 57 1 0
24 23 1 0
58 60 1 1
17 36 1 0
58 59 1 0
36 34 1 0
55 56 1 1
34 22 1 0
5 4 2 0
22 19 1 0
4 3 1 0
19 18 1 0
3 2 1 0
18 17 1 0
2 61 1 0
61 62 1 0
22 23 1 0
2 1 1 0
34 35 1 0
4 80 1 0
36 37 1 0
20 21 1 0
48 15 1 0
26 27 1 0
28 29 1 0
46 44 1 0
44 42 1 0
48 49 1 0
63 72 1 0
72 70 1 0
70 68 1 0
68 65 1 0
65 64 1 0
64 63 1 0
68 69 1 0
70 71 1 0
72 73 1 0
15 14 1 0
66 67 1 0
32 33 1 0
46 47 1 0
17 16 1 0
19 20 1 0
65 66 1 0
63 62 1 0
33108 1 0
32107 1 6
26 99 1 6
27100 1 0
27101 1 0
27102 1 0
24 98 1 1
28103 1 1
29104 1 0
30105 1 6
31106 1 0
47122 1 0
46121 1 1
40113 1 1
41114 1 0
41115 1 0
41116 1 0
38112 1 6
42117 1 6
43118 1 0
44119 1 1
45120 1 0
17 92 1 6
22 97 1 1
34109 1 6
35110 1 0
36111 1 1
20 94 1 0
20 95 1 0
19 93 1 6
21 96 1 0
48123 1 0
48124 1 0
15 91 1 6
14 89 1 0
14 90 1 0
49125 1 0
49126 1 0
12 88 1 0
11 86 1 0
11 87 1 0
52130 1 6
10 85 1 1
54133 1 0
54134 1 0
53131 1 0
53132 1 0
51127 1 0
51128 1 0
51129 1 0
9 84 1 6
8 82 1 0
8 83 1 0
57138 1 6
7 81 1 6
60142 1 0
59139 1 0
59140 1 0
59141 1 0
56135 1 0
56136 1 0
56137 1 0
3 78 1 0
3 79 1 0
2 77 1 6
61143 1 0
61144 1 0
1 74 1 0
1 75 1 0
1 76 1 0
63145 1 1
68150 1 6
69151 1 0
70152 1 1
71153 1 0
72154 1 6
73155 1 0
66147 1 0
66148 1 0
65146 1 1
67149 1 0
M END
PDB for NP0030239 (smilaxchinoside A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 5.418 -1.354 -7.048 0.00 0.00 C+0 HETATM 2 C UNK 0 4.137 -2.136 -7.360 0.00 0.00 C+0 HETATM 3 C UNK 0 4.223 -3.593 -6.852 0.00 0.00 C+0 HETATM 4 C UNK 0 4.085 -3.719 -5.354 0.00 0.00 C+0 HETATM 5 C UNK 0 2.990 -4.194 -4.738 0.00 0.00 C+0 HETATM 6 O UNK 0 1.928 -4.697 -5.478 0.00 0.00 O+0 HETATM 7 C UNK 0 0.999 -5.230 -4.536 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.182 -4.296 -4.322 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.685 -4.611 -2.905 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.228 -3.362 -2.182 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.497 -2.841 -2.887 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.173 -1.742 -2.128 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.944 -1.478 -0.830 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.491 -0.217 -0.185 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.407 0.565 0.595 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.686 0.422 1.994 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.013 1.354 2.841 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.761 0.777 3.194 0.00 0.00 O+0 HETATM 19 C UNK 0 0.017 1.617 4.048 0.00 0.00 C+0 HETATM 20 C UNK 0 1.394 0.953 4.184 0.00 0.00 C+0 HETATM 21 O UNK 0 1.259 -0.371 4.700 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.675 1.782 5.410 0.00 0.00 C+0 HETATM 23 O UNK 0 0.140 2.683 6.184 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.122 2.673 7.582 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.147 3.623 7.916 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.787 4.982 7.603 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.984 5.859 7.957 0.00 0.00 C+0 HETATM 28 C UNK 0 0.473 5.419 8.363 0.00 0.00 C+0 HETATM 29 O UNK 0 0.887 6.726 7.958 0.00 0.00 O+0 HETATM 30 C UNK 0 1.613 4.428 8.106 0.00 0.00 C+0 HETATM 31 O UNK 0 2.714 4.777 8.962 0.00 0.00 O+0 HETATM 32 C UNK 0 1.161 2.991 8.375 0.00 0.00 C+0 HETATM 33 O UNK 0 0.953 2.846 9.795 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.099 2.329 5.194 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.861 2.217 6.412 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.884 1.583 4.098 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.047 2.398 3.827 0.00 0.00 O+0 HETATM 38 C UNK 0 -5.068 1.752 3.080 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.027 2.146 1.700 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.200 3.558 1.506 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.066 3.829 0.010 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.561 4.027 2.037 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.687 5.449 1.946 0.00 0.00 O+0 HETATM 44 C UNK 0 -6.738 3.595 3.497 0.00 0.00 C+0 HETATM 45 O UNK 0 -8.089 3.895 3.892 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.451 2.101 3.666 0.00 0.00 C+0 HETATM 47 O UNK 0 -7.504 1.366 3.006 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.002 0.070 0.230 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.812 -1.438 0.470 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.020 -2.332 0.047 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.798 -2.801 1.306 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.556 -3.647 -0.700 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.446 -4.433 0.041 0.00 0.00 C+0 HETATM 54 C UNK 0 0.804 -4.690 -0.801 0.00 0.00 C+0 HETATM 55 C UNK 0 0.493 -5.323 -2.167 0.00 0.00 C+0 HETATM 56 C UNK 0 0.078 -6.803 -1.928 0.00 0.00 C+0 HETATM 57 C UNK 0 1.681 -5.339 -3.175 0.00 0.00 C+0 HETATM 58 C UNK 0 2.721 -4.219 -3.250 0.00 0.00 C+0 HETATM 59 C UNK 0 3.936 -4.491 -2.366 0.00 0.00 C+0 HETATM 60 O UNK 0 2.175 -2.950 -2.898 0.00 0.00 O+0 HETATM 61 C UNK 0 2.909 -1.409 -6.788 0.00 0.00 C+0 HETATM 62 O UNK 0 2.723 -0.153 -7.440 0.00 0.00 O+0 HETATM 63 C UNK 0 2.114 0.813 -6.573 0.00 0.00 C+0 HETATM 64 O UNK 0 0.927 0.266 -5.989 0.00 0.00 O+0 HETATM 65 C UNK 0 0.298 1.162 -5.072 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.861 0.414 -4.404 0.00 0.00 C+0 HETATM 67 O UNK 0 -1.558 1.260 -3.492 0.00 0.00 O+0 HETATM 68 C UNK 0 -0.177 2.425 -5.807 0.00 0.00 C+0 HETATM 69 O UNK 0 -0.743 3.399 -4.921 0.00 0.00 O+0 HETATM 70 C UNK 0 1.016 3.077 -6.508 0.00 0.00 C+0 HETATM 71 O UNK 0 0.568 4.178 -7.318 0.00 0.00 O+0 HETATM 72 C UNK 0 1.786 2.085 -7.382 0.00 0.00 C+0 HETATM 73 O UNK 0 2.977 2.738 -7.852 0.00 0.00 O+0 HETATM 74 H UNK 0 5.388 -0.358 -7.502 0.00 0.00 H+0 HETATM 75 H UNK 0 5.561 -1.224 -5.970 0.00 0.00 H+0 HETATM 76 H UNK 0 6.296 -1.872 -7.448 0.00 0.00 H+0 HETATM 77 H UNK 0 4.046 -2.164 -8.454 0.00 0.00 H+0 HETATM 78 H UNK 0 3.447 -4.179 -7.360 0.00 0.00 H+0 HETATM 79 H UNK 0 5.177 -4.040 -7.154 0.00 0.00 H+0 HETATM 80 H UNK 0 4.913 -3.331 -4.767 0.00 0.00 H+0 HETATM 81 H UNK 0 0.655 -6.208 -4.892 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.960 -4.472 -5.073 0.00 0.00 H+0 HETATM 83 H UNK 0 0.114 -3.246 -4.434 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.519 -5.321 -3.008 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.465 -2.574 -2.225 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.229 -2.459 -3.879 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.220 -3.651 -3.042 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.853 -1.117 -2.703 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.337 -0.474 0.464 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.889 0.446 -0.965 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.502 1.625 0.332 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.864 2.305 2.314 0.00 0.00 H+0 HETATM 93 H UNK 0 0.164 2.595 3.570 0.00 0.00 H+0 HETATM 94 H UNK 0 2.057 1.519 4.845 0.00 0.00 H+0 HETATM 95 H UNK 0 1.874 0.869 3.204 0.00 0.00 H+0 HETATM 96 H UNK 0 0.631 -0.822 4.102 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.735 0.811 5.919 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.483 1.690 7.906 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.626 5.072 6.521 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.219 5.786 9.024 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.874 5.522 7.415 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.803 6.908 7.707 0.00 0.00 H+0 HETATM 103 H UNK 0 0.268 5.469 9.440 0.00 0.00 H+0 HETATM 104 H UNK 0 1.788 6.839 8.322 0.00 0.00 H+0 HETATM 105 H UNK 0 1.972 4.534 7.076 0.00 0.00 H+0 HETATM 106 H UNK 0 2.587 4.256 9.783 0.00 0.00 H+0 HETATM 107 H UNK 0 1.968 2.302 8.101 0.00 0.00 H+0 HETATM 108 H UNK 0 0.007 3.011 9.974 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.059 3.400 4.957 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.534 2.911 7.021 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.225 0.621 4.506 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.961 0.661 3.106 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.388 4.098 2.008 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.157 4.896 -0.217 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.829 3.282 -0.556 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.095 3.479 -0.355 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.371 3.599 1.433 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.464 5.676 2.496 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.083 4.192 4.143 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.603 3.082 3.704 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.501 1.841 4.729 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.185 1.152 2.107 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.814 0.286 -0.830 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.232 0.616 0.784 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.586 -1.598 1.532 0.00 0.00 H+0 HETATM 126 H UNK 0 0.097 -1.730 -0.070 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.183 -3.444 1.945 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.135 -1.974 1.934 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.691 -3.373 1.026 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.426 -4.325 -0.714 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.862 -5.391 0.374 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.138 -3.931 0.965 0.00 0.00 H+0 HETATM 133 H UNK 0 1.494 -5.330 -0.236 0.00 0.00 H+0 HETATM 134 H UNK 0 1.314 -3.730 -0.908 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.118 -7.325 -2.871 0.00 0.00 H+0 HETATM 136 H UNK 0 0.870 -7.353 -1.407 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.834 -6.879 -1.326 0.00 0.00 H+0 HETATM 138 H UNK 0 2.217 -6.298 -3.129 0.00 0.00 H+0 HETATM 139 H UNK 0 4.457 -5.408 -2.659 0.00 0.00 H+0 HETATM 140 H UNK 0 4.650 -3.660 -2.406 0.00 0.00 H+0 HETATM 141 H UNK 0 3.643 -4.585 -1.316 0.00 0.00 H+0 HETATM 142 H UNK 0 2.730 -2.273 -3.322 0.00 0.00 H+0 HETATM 143 H UNK 0 2.005 -2.006 -6.952 0.00 0.00 H+0 HETATM 144 H UNK 0 3.037 -1.259 -5.708 0.00 0.00 H+0 HETATM 145 H UNK 0 2.841 1.050 -5.785 0.00 0.00 H+0 HETATM 146 H UNK 0 1.006 1.445 -4.282 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.570 0.041 -5.152 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.474 -0.454 -3.858 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.146 0.673 -2.979 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.944 2.176 -6.550 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.291 2.901 -4.273 0.00 0.00 H+0 HETATM 152 H UNK 0 1.692 3.521 -5.766 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.040 4.683 -6.739 0.00 0.00 H+0 HETATM 154 H UNK 0 1.199 1.824 -8.271 0.00 0.00 H+0 HETATM 155 H UNK 0 2.662 3.563 -8.273 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 3 61 1 77 CONECT 3 4 2 78 79 CONECT 4 5 3 80 CONECT 5 6 58 4 CONECT 6 7 5 CONECT 7 8 57 6 81 CONECT 8 9 7 82 83 CONECT 9 10 55 8 84 CONECT 10 11 52 9 85 CONECT 11 12 10 86 87 CONECT 12 13 11 88 CONECT 13 14 50 12 CONECT 14 13 15 89 90 CONECT 15 16 48 14 91 CONECT 16 15 17 CONECT 17 36 18 16 92 CONECT 18 19 17 CONECT 19 22 18 20 93 CONECT 20 21 19 94 95 CONECT 21 20 96 CONECT 22 34 19 23 97 CONECT 23 24 22 CONECT 24 25 32 23 98 CONECT 25 26 24 CONECT 26 28 25 27 99 CONECT 27 26 100 101 102 CONECT 28 30 26 29 103 CONECT 29 28 104 CONECT 30 31 32 28 105 CONECT 31 30 106 CONECT 32 30 24 33 107 CONECT 33 32 108 CONECT 34 36 22 35 109 CONECT 35 34 110 CONECT 36 17 34 37 111 CONECT 37 38 36 CONECT 38 39 46 37 112 CONECT 39 40 38 CONECT 40 42 39 41 113 CONECT 41 40 114 115 116 CONECT 42 40 43 44 117 CONECT 43 42 118 CONECT 44 45 46 42 119 CONECT 45 44 120 CONECT 46 38 44 47 121 CONECT 47 46 122 CONECT 48 15 49 123 124 CONECT 49 50 48 125 126 CONECT 50 49 13 52 51 CONECT 51 50 127 128 129 CONECT 52 50 10 53 130 CONECT 53 52 54 131 132 CONECT 54 55 53 133 134 CONECT 55 54 9 57 56 CONECT 56 55 135 136 137 CONECT 57 55 7 58 138 CONECT 58 5 57 60 59 CONECT 59 58 139 140 141 CONECT 60 58 142 CONECT 61 2 62 143 144 CONECT 62 61 63 CONECT 63 72 64 62 145 CONECT 64 65 63 CONECT 65 68 64 66 146 CONECT 66 67 65 147 148 CONECT 67 66 149 CONECT 68 70 65 69 150 CONECT 69 68 151 CONECT 70 72 68 71 152 CONECT 71 70 153 CONECT 72 63 70 73 154 CONECT 73 72 155 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 3 CONECT 79 3 CONECT 80 4 CONECT 81 7 CONECT 82 8 CONECT 83 8 CONECT 84 9 CONECT 85 10 CONECT 86 11 CONECT 87 11 CONECT 88 12 CONECT 89 14 CONECT 90 14 CONECT 91 15 CONECT 92 17 CONECT 93 19 CONECT 94 20 CONECT 95 20 CONECT 96 21 CONECT 97 22 CONECT 98 24 CONECT 99 26 CONECT 100 27 CONECT 101 27 CONECT 102 27 CONECT 103 28 CONECT 104 29 CONECT 105 30 CONECT 106 31 CONECT 107 32 CONECT 108 33 CONECT 109 34 CONECT 110 35 CONECT 111 36 CONECT 112 38 CONECT 113 40 CONECT 114 41 CONECT 115 41 CONECT 116 41 CONECT 117 42 CONECT 118 43 CONECT 119 44 CONECT 120 45 CONECT 121 46 CONECT 122 47 CONECT 123 48 CONECT 124 48 CONECT 125 49 CONECT 126 49 CONECT 127 51 CONECT 128 51 CONECT 129 51 CONECT 130 52 CONECT 131 53 CONECT 132 53 CONECT 133 54 CONECT 134 54 CONECT 135 56 CONECT 136 56 CONECT 137 56 CONECT 138 57 CONECT 139 59 CONECT 140 59 CONECT 141 59 CONECT 142 60 CONECT 143 61 CONECT 144 61 CONECT 145 63 CONECT 146 65 CONECT 147 66 CONECT 148 66 CONECT 149 67 CONECT 150 68 CONECT 151 69 CONECT 152 70 CONECT 153 71 CONECT 154 72 CONECT 155 73 MASTER 0 0 0 0 0 0 0 0 155 0 326 0 END SMILES for NP0030239 (smilaxchinoside A)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C2/O[C@]3([H])C([H])([H])[C@]4([H])[C@@]5([H])C([H])([H])C([H])=C6C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])[C@@]2(O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0030239 (smilaxchinoside A)InChI=1S/C51H82O22/c1-20(19-65-45-38(60)37(59)34(56)29(17-52)70-45)7-10-31-51(6,64)44-28(69-31)16-27-25-9-8-23-15-24(11-13-49(23,4)26(25)12-14-50(27,44)5)68-48-43(73-47-40(62)36(58)33(55)22(3)67-47)41(63)42(30(18-53)71-48)72-46-39(61)35(57)32(54)21(2)66-46/h8,10,20-22,24-30,32-48,52-64H,7,9,11-19H2,1-6H3/b31-10-/t20-,21-,22-,24-,25-,26+,27+,28+,29+,30+,32-,33-,34+,35+,36+,37-,38+,39+,40+,41-,42+,43+,44+,45+,46-,47-,48+,49-,50-,51+/m0/s1 3D Structure for NP0030239 (smilaxchinoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H82O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1047.1950 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1046.52977 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-6-{[(1R,2R,4R,6Z,7S,8S,9S,12R,13R,16S)-7-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-6-{[(1R,2R,4R,6Z,7S,8S,9S,12R,13R,16S)-7-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C2/O[C@]3([H])C([H])([H])[C@]4([H])[C@@]5([H])C([H])([H])C([H])=C6C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])[C@@]2(O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H82O22/c1-20(19-65-45-38(60)37(59)34(56)29(17-52)70-45)7-10-31-51(6,64)44-28(69-31)16-27-25-9-8-23-15-24(11-13-49(23,4)26(25)12-14-50(27,44)5)68-48-43(73-47-40(62)36(58)33(55)22(3)67-47)41(63)42(30(18-53)71-48)72-46-39(61)35(57)32(54)21(2)66-46/h8,10,20-22,24-30,32-48,52-64H,7,9,11-19H2,1-6H3/b31-10-/t20-,21-,22-,24-,25-,26+,27+,28+,29+,30+,32-,33-,34+,35+,36+,37-,38+,39+,40+,41-,42+,43+,44+,45+,46-,47-,48+,49-,50-,51+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DIWSKCVBUNSYFT-ZKPOPOBVSA-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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| General References |
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