Showing NP-Card for (22S)-16beta-[(beta-D-glucopyranosyl)oxy]-22-hydroxycholest-5-en-3beta-yl+ (NP0025286)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:26:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:50:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025286 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (22S)-16beta-[(beta-D-glucopyranosyl)oxy]-22-hydroxycholest-5-en-3beta-yl+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (22S)-16beta-[(beta-D-glucopyranosyl)oxy]-22-hydroxycholest-5-en-3beta-yl+ is found in Ruscus hypophyllum. (22S)-16beta-[(beta-D-glucopyranosyl)oxy]-22-hydroxycholest-5-en-3beta-yl+ was first documented in 2008 (Mimaki, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0025286 ((22S)-16beta-[(beta-D-glucopyranosyl)oxy]-22-hydroxycholest-5-en-3beta-yl+)
Mrv1652306192119263D
138144 0 0 0 0 999 V2000
-8.9187 -0.2815 5.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2235 0.3758 4.4806 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0947 0.2304 3.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9097 1.8480 4.8069 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1991 2.6470 3.7015 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8105 2.1022 3.3258 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9524 2.1368 4.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1406 2.8479 2.1291 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8593 4.3151 2.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8440 2.0972 1.6830 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0962 0.6091 1.2431 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3831 0.4623 0.6359 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8025 -0.9052 0.5362 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1564 -1.4103 1.8195 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5613 -2.7909 1.7719 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7994 -3.2531 3.2174 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6512 -4.6614 3.3439 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8216 -2.9394 0.8943 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2241 -4.2994 0.7368 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5617 -2.3468 -0.4948 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7845 -2.3637 -1.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0292 -0.9221 -0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7040 -0.4446 -1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0015 0.2697 0.2112 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0483 1.4521 0.2712 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0688 1.6362 -0.8951 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2000 0.3817 -1.0815 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0103 0.6101 -1.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4803 1.8197 -2.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7033 1.9318 -3.1682 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7636 2.8720 -2.5845 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7960 3.0246 -3.5695 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0780 3.3538 -3.0135 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8245 4.1052 -3.9746 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5268 3.3590 -4.9776 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5835 2.7678 -6.0386 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8570 1.6438 -5.5563 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4982 2.3133 -4.3799 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8454 2.7964 -4.5978 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7544 1.8003 -5.0807 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0267 0.8981 -3.9984 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1624 0.0452 -4.1917 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9311 -0.9462 -5.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4538 0.8714 -4.3499 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2641 0.7879 -3.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1596 2.3596 -4.5905 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3432 2.9936 -5.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0205 2.5328 -5.5872 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4482 1.9979 -6.8544 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2919 2.1629 -2.8653 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9111 0.9627 -2.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8085 2.0837 -2.5317 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6580 1.9098 -1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1414 4.2345 -2.2707 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9494 4.0990 -1.3230 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8345 3.1333 -1.8223 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1143 3.7655 -3.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1688 2.8734 -0.6281 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9902 4.1180 -0.2097 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0351 3.8395 0.8854 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9711 2.6710 0.5169 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8443 3.0490 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1109 -1.3417 5.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8771 0.2016 5.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2934 -0.2177 6.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2863 -0.1669 4.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0130 0.8209 3.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5607 0.5570 2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3813 -0.8148 3.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3023 1.8900 5.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8476 2.3676 5.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8338 2.6999 2.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1050 3.6694 4.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9266 1.0502 3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9808 3.0356 4.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8561 2.8451 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7271 4.8058 2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6326 4.8946 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0212 4.4105 3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1824 2.0506 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0178 -0.0384 2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9913 -1.5012 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7435 -3.3913 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7987 -2.9653 3.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0745 -2.7817 3.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9501 -4.9020 4.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6640 -2.4079 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9105 -4.2894 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8615 -2.9805 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5935 -1.8359 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8127 -0.2576 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2547 0.4125 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4933 -0.6627 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4135 0.1405 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4333 1.3019 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6357 1.7881 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1382 -0.0015 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8060 -0.4086 -1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5204 -0.2896 -2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4053 2.2790 -4.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1652 0.9506 -3.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1666 2.4202 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9334 4.0368 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1171 4.1168 -5.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8630 3.5180 -6.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1643 2.4297 -6.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1434 2.0173 -4.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3799 1.3454 -4.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2831 1.2548 -5.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2347 -0.5501 -3.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9795 -1.4699 -5.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7350 -1.6882 -5.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8804 -0.4567 -6.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0834 0.4618 -5.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6963 0.9953 -2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9164 2.8649 -3.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0674 2.7309 -4.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8195 3.5950 -5.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3061 2.4377 -7.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7667 2.9881 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7950 0.9172 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3661 1.1852 -2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3240 1.2293 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8426 4.7347 -3.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8879 4.8954 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3302 3.7505 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5360 5.0998 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7476 3.1695 -3.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2396 4.7776 -2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7708 3.8583 -3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4422 2.6169 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3148 4.8976 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5064 4.5479 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5107 3.6199 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5935 4.7634 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5303 2.2495 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4535 3.9330 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2500 3.2851 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
30 29 1 0 0 0 0
56 29 1 0 0 0 0
40 39 1 0 0 0 0
42 43 1 0 0 0 0
44 45 1 0 0 0 0
29 28 2 0 0 0 0
28 27 1 0 0 0 0
27 26 1 0 0 0 0
46 47 1 0 0 0 0
58 56 1 0 0 0 0
4 2 1 0 0 0 0
56 57 1 6 0 0 0
31 32 1 0 0 0 0
58 26 1 0 0 0 0
8 9 1 0 0 0 0
2 1 1 0 0 0 0
6 5 1 0 0 0 0
58 59 1 0 0 0 0
26 25 1 0 0 0 0
61 60 1 0 0 0 0
60 59 1 0 0 0 0
5 4 1 0 0 0 0
25 95 1 1 0 0 0
8 6 1 0 0 0 0
26 96 1 6 0 0 0
48 46 1 0 0 0 0
54 31 1 0 0 0 0
61 25 1 0 0 0 0
46 44 1 0 0 0 0
44 42 1 0 0 0 0
33 52 1 0 0 0 0
25 24 1 0 0 0 0
24 11 1 0 0 0 0
10 61 1 0 0 0 0
10 11 1 0 0 0 0
52 50 1 0 0 0 0
50 38 1 0 0 0 0
38 35 1 0 0 0 0
61 62 1 6 0 0 0
35 34 1 0 0 0 0
58131 1 1 0 0 0
34 33 1 0 0 0 0
11 12 1 0 0 0 0
10 8 1 0 0 0 0
2 3 1 0 0 0 0
38 39 1 0 0 0 0
6 7 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
42 41 1 0 0 0 0
36 37 1 0 0 0 0
55 56 1 0 0 0 0
41 40 1 0 0 0 0
40 48 1 0 0 0 0
55 54 1 0 0 0 0
13 22 1 0 0 0 0
22 20 1 0 0 0 0
20 18 1 0 0 0 0
18 15 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
18 19 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
31 30 1 0 0 0 0
16 17 1 0 0 0 0
48 49 1 0 0 0 0
33 32 1 0 0 0 0
35 36 1 0 0 0 0
15 16 1 0 0 0 0
13 12 1 0 0 0 0
9 77 1 0 0 0 0
9 78 1 0 0 0 0
9 79 1 0 0 0 0
8 76 1 6 0 0 0
6 74 1 6 0 0 0
5 72 1 0 0 0 0
5 73 1 0 0 0 0
4 70 1 0 0 0 0
4 71 1 0 0 0 0
2 66 1 6 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
49119 1 0 0 0 0
48118 1 6 0 0 0
42110 1 1 0 0 0
43111 1 0 0 0 0
43112 1 0 0 0 0
43113 1 0 0 0 0
40109 1 6 0 0 0
44114 1 6 0 0 0
45115 1 0 0 0 0
46116 1 1 0 0 0
47117 1 0 0 0 0
33103 1 1 0 0 0
38108 1 6 0 0 0
50120 1 1 0 0 0
51121 1 0 0 0 0
52122 1 6 0 0 0
53123 1 0 0 0 0
36105 1 0 0 0 0
36106 1 0 0 0 0
35104 1 6 0 0 0
37107 1 0 0 0 0
55126 1 0 0 0 0
55127 1 0 0 0 0
54124 1 0 0 0 0
54125 1 0 0 0 0
30100 1 0 0 0 0
30101 1 0 0 0 0
28 99 1 0 0 0 0
27 97 1 0 0 0 0
27 98 1 0 0 0 0
57128 1 0 0 0 0
57129 1 0 0 0 0
57130 1 0 0 0 0
60134 1 0 0 0 0
60135 1 0 0 0 0
59132 1 0 0 0 0
59133 1 0 0 0 0
31102 1 1 0 0 0
24 93 1 0 0 0 0
24 94 1 0 0 0 0
10 80 1 1 0 0 0
11 81 1 1 0 0 0
62136 1 0 0 0 0
62137 1 0 0 0 0
62138 1 0 0 0 0
3 67 1 0 0 0 0
3 68 1 0 0 0 0
3 69 1 0 0 0 0
7 75 1 0 0 0 0
13 82 1 6 0 0 0
18 87 1 1 0 0 0
19 88 1 0 0 0 0
20 89 1 6 0 0 0
21 90 1 0 0 0 0
22 91 1 1 0 0 0
23 92 1 0 0 0 0
16 84 1 0 0 0 0
16 85 1 0 0 0 0
15 83 1 6 0 0 0
17 86 1 0 0 0 0
M END
3D MOL for NP0025286 ((22S)-16beta-[(beta-D-glucopyranosyl)oxy]-22-hydroxycholest-5-en-3beta-yl+)
RDKit 3D
138144 0 0 0 0 0 0 0 0999 V2000
-8.9187 -0.2815 5.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2235 0.3758 4.4806 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0947 0.2304 3.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9097 1.8480 4.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1991 2.6470 3.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8105 2.1022 3.3258 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9524 2.1368 4.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1406 2.8479 2.1291 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8593 4.3151 2.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8440 2.0972 1.6830 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0962 0.6091 1.2431 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3831 0.4623 0.6359 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8025 -0.9052 0.5362 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1564 -1.4103 1.8195 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5613 -2.7909 1.7719 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7994 -3.2531 3.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6512 -4.6614 3.3439 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8216 -2.9394 0.8943 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2241 -4.2994 0.7368 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5617 -2.3468 -0.4948 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7845 -2.3637 -1.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0292 -0.9221 -0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7040 -0.4446 -1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0015 0.2697 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0483 1.4521 0.2712 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0688 1.6362 -0.8951 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2000 0.3817 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0103 0.6101 -1.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4803 1.8197 -2.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7033 1.9318 -3.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7636 2.8720 -2.5845 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7960 3.0246 -3.5695 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0780 3.3538 -3.0135 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8245 4.1052 -3.9746 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5268 3.3590 -4.9776 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5835 2.7678 -6.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8570 1.6438 -5.5563 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4982 2.3133 -4.3799 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8454 2.7964 -4.5978 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7544 1.8003 -5.0807 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0267 0.8981 -3.9984 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1624 0.0452 -4.1917 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9311 -0.9462 -5.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4538 0.8714 -4.3499 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2641 0.7879 -3.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1596 2.3596 -4.5905 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3432 2.9936 -5.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0205 2.5328 -5.5872 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4482 1.9979 -6.8544 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2919 2.1629 -2.8653 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9111 0.9627 -2.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8085 2.0837 -2.5317 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6580 1.9098 -1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1414 4.2345 -2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9494 4.0990 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8345 3.1333 -1.8223 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1143 3.7655 -3.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1688 2.8734 -0.6281 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9902 4.1180 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0351 3.8395 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9711 2.6710 0.5169 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8443 3.0490 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1109 -1.3417 5.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8771 0.2016 5.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2934 -0.2177 6.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2863 -0.1669 4.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0130 0.8209 3.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5607 0.5570 2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3813 -0.8148 3.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3023 1.8900 5.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8476 2.3676 5.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8338 2.6999 2.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1050 3.6694 4.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9266 1.0502 3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9808 3.0356 4.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8561 2.8451 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7271 4.8058 2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6326 4.8946 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0212 4.4105 3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1824 2.0506 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0178 -0.0384 2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9913 -1.5012 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7435 -3.3913 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7987 -2.9653 3.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0745 -2.7817 3.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9501 -4.9020 4.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6640 -2.4079 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9105 -4.2894 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8615 -2.9805 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5935 -1.8359 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8127 -0.2576 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2547 0.4125 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4933 -0.6627 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4135 0.1405 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4333 1.3019 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6357 1.7881 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1382 -0.0015 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8060 -0.4086 -1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5204 -0.2896 -2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4053 2.2790 -4.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1652 0.9506 -3.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1666 2.4202 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9334 4.0368 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1171 4.1168 -5.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8630 3.5180 -6.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1643 2.4297 -6.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1434 2.0173 -4.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3799 1.3454 -4.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2831 1.2548 -5.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2347 -0.5501 -3.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9795 -1.4699 -5.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7350 -1.6882 -5.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8804 -0.4567 -6.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0834 0.4618 -5.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6963 0.9953 -2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9164 2.8649 -3.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0674 2.7309 -4.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8195 3.5950 -5.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3061 2.4377 -7.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7667 2.9881 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7950 0.9172 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3661 1.1852 -2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3240 1.2293 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8426 4.7347 -3.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8879 4.8954 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3302 3.7505 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5360 5.0998 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7476 3.1695 -3.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2396 4.7776 -2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7708 3.8583 -3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4422 2.6169 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3148 4.8976 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5064 4.5479 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5107 3.6199 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5935 4.7634 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5303 2.2495 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4535 3.9330 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2500 3.2851 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
30 29 1 0
56 29 1 0
40 39 1 0
42 43 1 0
44 45 1 0
29 28 2 0
28 27 1 0
27 26 1 0
46 47 1 0
58 56 1 0
4 2 1 0
56 57 1 6
31 32 1 0
58 26 1 0
8 9 1 0
2 1 1 0
6 5 1 0
58 59 1 0
26 25 1 0
61 60 1 0
60 59 1 0
5 4 1 0
25 95 1 1
8 6 1 0
26 96 1 6
48 46 1 0
54 31 1 0
61 25 1 0
46 44 1 0
44 42 1 0
33 52 1 0
25 24 1 0
24 11 1 0
10 61 1 0
10 11 1 0
52 50 1 0
50 38 1 0
38 35 1 0
61 62 1 6
35 34 1 0
58131 1 1
34 33 1 0
11 12 1 0
10 8 1 0
2 3 1 0
38 39 1 0
6 7 1 0
50 51 1 0
52 53 1 0
42 41 1 0
36 37 1 0
55 56 1 0
41 40 1 0
40 48 1 0
55 54 1 0
13 22 1 0
22 20 1 0
20 18 1 0
18 15 1 0
15 14 1 0
14 13 1 0
18 19 1 0
20 21 1 0
22 23 1 0
31 30 1 0
16 17 1 0
48 49 1 0
33 32 1 0
35 36 1 0
15 16 1 0
13 12 1 0
9 77 1 0
9 78 1 0
9 79 1 0
8 76 1 6
6 74 1 6
5 72 1 0
5 73 1 0
4 70 1 0
4 71 1 0
2 66 1 6
1 63 1 0
1 64 1 0
1 65 1 0
49119 1 0
48118 1 6
42110 1 1
43111 1 0
43112 1 0
43113 1 0
40109 1 6
44114 1 6
45115 1 0
46116 1 1
47117 1 0
33103 1 1
38108 1 6
50120 1 1
51121 1 0
52122 1 6
53123 1 0
36105 1 0
36106 1 0
35104 1 6
37107 1 0
55126 1 0
55127 1 0
54124 1 0
54125 1 0
30100 1 0
30101 1 0
28 99 1 0
27 97 1 0
27 98 1 0
57128 1 0
57129 1 0
57130 1 0
60134 1 0
60135 1 0
59132 1 0
59133 1 0
31102 1 1
24 93 1 0
24 94 1 0
10 80 1 1
11 81 1 1
62136 1 0
62137 1 0
62138 1 0
3 67 1 0
3 68 1 0
3 69 1 0
7 75 1 0
13 82 1 6
18 87 1 1
19 88 1 0
20 89 1 6
21 90 1 0
22 91 1 1
23 92 1 0
16 84 1 0
16 85 1 0
15 83 1 6
17 86 1 0
M END
3D SDF for NP0025286 ((22S)-16beta-[(beta-D-glucopyranosyl)oxy]-22-hydroxycholest-5-en-3beta-yl+)
Mrv1652306192119263D
138144 0 0 0 0 999 V2000
-8.9187 -0.2815 5.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2235 0.3758 4.4806 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0947 0.2304 3.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9097 1.8480 4.8069 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1991 2.6470 3.7015 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8105 2.1022 3.3258 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9524 2.1368 4.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1406 2.8479 2.1291 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8593 4.3151 2.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8440 2.0972 1.6830 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0962 0.6091 1.2431 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3831 0.4623 0.6359 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8025 -0.9052 0.5362 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1564 -1.4103 1.8195 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5613 -2.7909 1.7719 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7994 -3.2531 3.2174 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6512 -4.6614 3.3439 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8216 -2.9394 0.8943 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2241 -4.2994 0.7368 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5617 -2.3468 -0.4948 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7845 -2.3637 -1.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0292 -0.9221 -0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7040 -0.4446 -1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0015 0.2697 0.2112 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0483 1.4521 0.2712 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0688 1.6362 -0.8951 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2000 0.3817 -1.0815 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0103 0.6101 -1.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4803 1.8197 -2.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7033 1.9318 -3.1682 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7636 2.8720 -2.5845 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7960 3.0246 -3.5695 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0780 3.3538 -3.0135 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8245 4.1052 -3.9746 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5268 3.3590 -4.9776 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5835 2.7678 -6.0386 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8570 1.6438 -5.5563 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4982 2.3133 -4.3799 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8454 2.7964 -4.5978 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7544 1.8003 -5.0807 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0267 0.8981 -3.9984 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1624 0.0452 -4.1917 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9311 -0.9462 -5.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4538 0.8714 -4.3499 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2641 0.7879 -3.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1596 2.3596 -4.5905 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3432 2.9936 -5.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0205 2.5328 -5.5872 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4482 1.9979 -6.8544 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2919 2.1629 -2.8653 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9111 0.9627 -2.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8085 2.0837 -2.5317 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6580 1.9098 -1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1414 4.2345 -2.2707 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9494 4.0990 -1.3230 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8345 3.1333 -1.8223 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1143 3.7655 -3.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1688 2.8734 -0.6281 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9902 4.1180 -0.2097 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0351 3.8395 0.8854 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9711 2.6710 0.5169 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8443 3.0490 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1109 -1.3417 5.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8771 0.2016 5.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2934 -0.2177 6.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2863 -0.1669 4.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0130 0.8209 3.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5607 0.5570 2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3813 -0.8148 3.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3023 1.8900 5.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8476 2.3676 5.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8338 2.6999 2.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1050 3.6694 4.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9266 1.0502 3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9808 3.0356 4.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8561 2.8451 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7271 4.8058 2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6326 4.8946 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0212 4.4105 3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1824 2.0506 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0178 -0.0384 2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9913 -1.5012 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7435 -3.3913 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7987 -2.9653 3.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0745 -2.7817 3.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9501 -4.9020 4.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6640 -2.4079 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9105 -4.2894 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8615 -2.9805 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5935 -1.8359 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8127 -0.2576 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2547 0.4125 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4933 -0.6627 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4135 0.1405 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4333 1.3019 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6357 1.7881 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1382 -0.0015 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8060 -0.4086 -1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5204 -0.2896 -2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4053 2.2790 -4.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1652 0.9506 -3.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1666 2.4202 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9334 4.0368 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1171 4.1168 -5.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8630 3.5180 -6.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1643 2.4297 -6.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1434 2.0173 -4.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3799 1.3454 -4.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2831 1.2548 -5.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2347 -0.5501 -3.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9795 -1.4699 -5.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7350 -1.6882 -5.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8804 -0.4567 -6.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0834 0.4618 -5.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6963 0.9953 -2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9164 2.8649 -3.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0674 2.7309 -4.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8195 3.5950 -5.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3061 2.4377 -7.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7667 2.9881 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7950 0.9172 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3661 1.1852 -2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3240 1.2293 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8426 4.7347 -3.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8879 4.8954 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3302 3.7505 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5360 5.0998 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7476 3.1695 -3.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2396 4.7776 -2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7708 3.8583 -3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4422 2.6169 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3148 4.8976 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5064 4.5479 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5107 3.6199 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5935 4.7634 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5303 2.2495 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4535 3.9330 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2500 3.2851 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
30 29 1 0 0 0 0
56 29 1 0 0 0 0
40 39 1 0 0 0 0
42 43 1 0 0 0 0
44 45 1 0 0 0 0
29 28 2 0 0 0 0
28 27 1 0 0 0 0
27 26 1 0 0 0 0
46 47 1 0 0 0 0
58 56 1 0 0 0 0
4 2 1 0 0 0 0
56 57 1 6 0 0 0
31 32 1 0 0 0 0
58 26 1 0 0 0 0
8 9 1 0 0 0 0
2 1 1 0 0 0 0
6 5 1 0 0 0 0
58 59 1 0 0 0 0
26 25 1 0 0 0 0
61 60 1 0 0 0 0
60 59 1 0 0 0 0
5 4 1 0 0 0 0
25 95 1 1 0 0 0
8 6 1 0 0 0 0
26 96 1 6 0 0 0
48 46 1 0 0 0 0
54 31 1 0 0 0 0
61 25 1 0 0 0 0
46 44 1 0 0 0 0
44 42 1 0 0 0 0
33 52 1 0 0 0 0
25 24 1 0 0 0 0
24 11 1 0 0 0 0
10 61 1 0 0 0 0
10 11 1 0 0 0 0
52 50 1 0 0 0 0
50 38 1 0 0 0 0
38 35 1 0 0 0 0
61 62 1 6 0 0 0
35 34 1 0 0 0 0
58131 1 1 0 0 0
34 33 1 0 0 0 0
11 12 1 0 0 0 0
10 8 1 0 0 0 0
2 3 1 0 0 0 0
38 39 1 0 0 0 0
6 7 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
42 41 1 0 0 0 0
36 37 1 0 0 0 0
55 56 1 0 0 0 0
41 40 1 0 0 0 0
40 48 1 0 0 0 0
55 54 1 0 0 0 0
13 22 1 0 0 0 0
22 20 1 0 0 0 0
20 18 1 0 0 0 0
18 15 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
18 19 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
31 30 1 0 0 0 0
16 17 1 0 0 0 0
48 49 1 0 0 0 0
33 32 1 0 0 0 0
35 36 1 0 0 0 0
15 16 1 0 0 0 0
13 12 1 0 0 0 0
9 77 1 0 0 0 0
9 78 1 0 0 0 0
9 79 1 0 0 0 0
8 76 1 6 0 0 0
6 74 1 6 0 0 0
5 72 1 0 0 0 0
5 73 1 0 0 0 0
4 70 1 0 0 0 0
4 71 1 0 0 0 0
2 66 1 6 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
49119 1 0 0 0 0
48118 1 6 0 0 0
42110 1 1 0 0 0
43111 1 0 0 0 0
43112 1 0 0 0 0
43113 1 0 0 0 0
40109 1 6 0 0 0
44114 1 6 0 0 0
45115 1 0 0 0 0
46116 1 1 0 0 0
47117 1 0 0 0 0
33103 1 1 0 0 0
38108 1 6 0 0 0
50120 1 1 0 0 0
51121 1 0 0 0 0
52122 1 6 0 0 0
53123 1 0 0 0 0
36105 1 0 0 0 0
36106 1 0 0 0 0
35104 1 6 0 0 0
37107 1 0 0 0 0
55126 1 0 0 0 0
55127 1 0 0 0 0
54124 1 0 0 0 0
54125 1 0 0 0 0
30100 1 0 0 0 0
30101 1 0 0 0 0
28 99 1 0 0 0 0
27 97 1 0 0 0 0
27 98 1 0 0 0 0
57128 1 0 0 0 0
57129 1 0 0 0 0
57130 1 0 0 0 0
60134 1 0 0 0 0
60135 1 0 0 0 0
59132 1 0 0 0 0
59133 1 0 0 0 0
31102 1 1 0 0 0
24 93 1 0 0 0 0
24 94 1 0 0 0 0
10 80 1 1 0 0 0
11 81 1 1 0 0 0
62136 1 0 0 0 0
62137 1 0 0 0 0
62138 1 0 0 0 0
3 67 1 0 0 0 0
3 68 1 0 0 0 0
3 69 1 0 0 0 0
7 75 1 0 0 0 0
13 82 1 6 0 0 0
18 87 1 1 0 0 0
19 88 1 0 0 0 0
20 89 1 6 0 0 0
21 90 1 0 0 0 0
22 91 1 1 0 0 0
23 92 1 0 0 0 0
16 84 1 0 0 0 0
16 85 1 0 0 0 0
15 83 1 6 0 0 0
17 86 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025286
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])=C5C([H])([H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([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])(O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C45H76O17/c1-19(2)7-10-27(48)20(3)31-28(59-43-38(55)35(52)33(50)29(17-46)60-43)16-26-24-9-8-22-15-23(11-13-44(22,5)25(24)12-14-45(26,31)6)58-42-39(56)36(53)40(30(18-47)61-42)62-41-37(54)34(51)32(49)21(4)57-41/h8,19-21,23-43,46-56H,7,9-18H2,1-6H3/t20-,21+,23+,24-,25+,26+,27+,28+,29+,30-,31+,32+,33+,34-,35-,36-,37-,38+,39-,40-,41+,42-,43+,44+,45+/m1/s1
> <INCHI_KEY>
UFSOHIMRBRFBBK-SQVHOHMASA-N
> <FORMULA>
C45H76O17
> <MOLECULAR_WEIGHT>
889.086
> <EXACT_MASS>
888.508250987
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
138
> <JCHEM_AVERAGE_POLARIZABILITY>
98.8541442354788
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-2-{[(1S,2R,5S,10S,11S,13S,14R,15S)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
0.31
> <JCHEM_LOGP>
0.2297624663333331
> <ALOGPS_LOGS>
-3.31
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.205824120795434
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.759418142103998
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089009508
> <JCHEM_POLAR_SURFACE_AREA>
277.90999999999997
> <JCHEM_REFRACTIVITY>
219.49770000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.37e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-2-{[(1S,2R,5S,10S,11S,13S,14R,15S)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025286 ((22S)-16beta-[(beta-D-glucopyranosyl)oxy]-22-hydroxycholest-5-en-3beta-yl+)
RDKit 3D
138144 0 0 0 0 0 0 0 0999 V2000
-8.9187 -0.2815 5.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2235 0.3758 4.4806 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0947 0.2304 3.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9097 1.8480 4.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1991 2.6470 3.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8105 2.1022 3.3258 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9524 2.1368 4.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1406 2.8479 2.1291 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8593 4.3151 2.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8440 2.0972 1.6830 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0962 0.6091 1.2431 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3831 0.4623 0.6359 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8025 -0.9052 0.5362 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1564 -1.4103 1.8195 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5613 -2.7909 1.7719 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7994 -3.2531 3.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6512 -4.6614 3.3439 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8216 -2.9394 0.8943 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2241 -4.2994 0.7368 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5617 -2.3468 -0.4948 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7845 -2.3637 -1.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0292 -0.9221 -0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7040 -0.4446 -1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0015 0.2697 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0483 1.4521 0.2712 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0688 1.6362 -0.8951 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2000 0.3817 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0103 0.6101 -1.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4803 1.8197 -2.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7033 1.9318 -3.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7636 2.8720 -2.5845 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7960 3.0246 -3.5695 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0780 3.3538 -3.0135 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8245 4.1052 -3.9746 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5268 3.3590 -4.9776 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5835 2.7678 -6.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8570 1.6438 -5.5563 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4982 2.3133 -4.3799 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8454 2.7964 -4.5978 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7544 1.8003 -5.0807 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0267 0.8981 -3.9984 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1624 0.0452 -4.1917 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9311 -0.9462 -5.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4538 0.8714 -4.3499 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2641 0.7879 -3.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1596 2.3596 -4.5905 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3432 2.9936 -5.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0205 2.5328 -5.5872 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4482 1.9979 -6.8544 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2919 2.1629 -2.8653 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9111 0.9627 -2.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8085 2.0837 -2.5317 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6580 1.9098 -1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1414 4.2345 -2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9494 4.0990 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8345 3.1333 -1.8223 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1143 3.7655 -3.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1688 2.8734 -0.6281 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9902 4.1180 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0351 3.8395 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9711 2.6710 0.5169 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8443 3.0490 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1109 -1.3417 5.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8771 0.2016 5.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2934 -0.2177 6.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2863 -0.1669 4.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0130 0.8209 3.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5607 0.5570 2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3813 -0.8148 3.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3023 1.8900 5.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8476 2.3676 5.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8338 2.6999 2.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1050 3.6694 4.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9266 1.0502 3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9808 3.0356 4.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8561 2.8451 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7271 4.8058 2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6326 4.8946 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0212 4.4105 3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1824 2.0506 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0178 -0.0384 2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9913 -1.5012 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7435 -3.3913 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7987 -2.9653 3.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0745 -2.7817 3.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9501 -4.9020 4.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6640 -2.4079 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9105 -4.2894 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8615 -2.9805 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5935 -1.8359 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8127 -0.2576 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2547 0.4125 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4933 -0.6627 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4135 0.1405 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4333 1.3019 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6357 1.7881 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1382 -0.0015 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8060 -0.4086 -1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5204 -0.2896 -2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4053 2.2790 -4.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1652 0.9506 -3.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1666 2.4202 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9334 4.0368 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1171 4.1168 -5.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8630 3.5180 -6.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1643 2.4297 -6.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1434 2.0173 -4.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3799 1.3454 -4.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2831 1.2548 -5.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2347 -0.5501 -3.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9795 -1.4699 -5.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7350 -1.6882 -5.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8804 -0.4567 -6.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0834 0.4618 -5.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6963 0.9953 -2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9164 2.8649 -3.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0674 2.7309 -4.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8195 3.5950 -5.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3061 2.4377 -7.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7667 2.9881 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7950 0.9172 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3661 1.1852 -2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3240 1.2293 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8426 4.7347 -3.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8879 4.8954 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3302 3.7505 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5360 5.0998 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7476 3.1695 -3.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2396 4.7776 -2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7708 3.8583 -3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4422 2.6169 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3148 4.8976 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5064 4.5479 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5107 3.6199 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5935 4.7634 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5303 2.2495 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4535 3.9330 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2500 3.2851 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
30 29 1 0
56 29 1 0
40 39 1 0
42 43 1 0
44 45 1 0
29 28 2 0
28 27 1 0
27 26 1 0
46 47 1 0
58 56 1 0
4 2 1 0
56 57 1 6
31 32 1 0
58 26 1 0
8 9 1 0
2 1 1 0
6 5 1 0
58 59 1 0
26 25 1 0
61 60 1 0
60 59 1 0
5 4 1 0
25 95 1 1
8 6 1 0
26 96 1 6
48 46 1 0
54 31 1 0
61 25 1 0
46 44 1 0
44 42 1 0
33 52 1 0
25 24 1 0
24 11 1 0
10 61 1 0
10 11 1 0
52 50 1 0
50 38 1 0
38 35 1 0
61 62 1 6
35 34 1 0
58131 1 1
34 33 1 0
11 12 1 0
10 8 1 0
2 3 1 0
38 39 1 0
6 7 1 0
50 51 1 0
52 53 1 0
42 41 1 0
36 37 1 0
55 56 1 0
41 40 1 0
40 48 1 0
55 54 1 0
13 22 1 0
22 20 1 0
20 18 1 0
18 15 1 0
15 14 1 0
14 13 1 0
18 19 1 0
20 21 1 0
22 23 1 0
31 30 1 0
16 17 1 0
48 49 1 0
33 32 1 0
35 36 1 0
15 16 1 0
13 12 1 0
9 77 1 0
9 78 1 0
9 79 1 0
8 76 1 6
6 74 1 6
5 72 1 0
5 73 1 0
4 70 1 0
4 71 1 0
2 66 1 6
1 63 1 0
1 64 1 0
1 65 1 0
49119 1 0
48118 1 6
42110 1 1
43111 1 0
43112 1 0
43113 1 0
40109 1 6
44114 1 6
45115 1 0
46116 1 1
47117 1 0
33103 1 1
38108 1 6
50120 1 1
51121 1 0
52122 1 6
53123 1 0
36105 1 0
36106 1 0
35104 1 6
37107 1 0
55126 1 0
55127 1 0
54124 1 0
54125 1 0
30100 1 0
30101 1 0
28 99 1 0
27 97 1 0
27 98 1 0
57128 1 0
57129 1 0
57130 1 0
60134 1 0
60135 1 0
59132 1 0
59133 1 0
31102 1 1
24 93 1 0
24 94 1 0
10 80 1 1
11 81 1 1
62136 1 0
62137 1 0
62138 1 0
3 67 1 0
3 68 1 0
3 69 1 0
7 75 1 0
13 82 1 6
18 87 1 1
19 88 1 0
20 89 1 6
21 90 1 0
22 91 1 1
23 92 1 0
16 84 1 0
16 85 1 0
15 83 1 6
17 86 1 0
M END
PDB for NP0025286 ((22S)-16beta-[(beta-D-glucopyranosyl)oxy]-22-hydroxycholest-5-en-3beta-yl+)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -8.919 -0.282 5.676 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.223 0.376 4.481 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.095 0.230 3.233 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.910 1.848 4.807 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.199 2.647 3.701 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.811 2.102 3.326 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.952 2.137 4.467 0.00 0.00 O+0 HETATM 8 C UNK 0 -5.141 2.848 2.129 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.859 4.315 2.478 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.844 2.097 1.683 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.096 0.609 1.243 0.00 0.00 C+0 HETATM 12 O UNK 0 -5.383 0.462 0.636 0.00 0.00 O+0 HETATM 13 C UNK 0 -5.803 -0.905 0.536 0.00 0.00 C+0 HETATM 14 O UNK 0 -6.156 -1.410 1.819 0.00 0.00 O+0 HETATM 15 C UNK 0 -6.561 -2.791 1.772 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.799 -3.253 3.217 0.00 0.00 C+0 HETATM 17 O UNK 0 -6.651 -4.661 3.344 0.00 0.00 O+0 HETATM 18 C UNK 0 -7.822 -2.939 0.894 0.00 0.00 C+0 HETATM 19 O UNK 0 -8.224 -4.299 0.737 0.00 0.00 O+0 HETATM 20 C UNK 0 -7.562 -2.347 -0.495 0.00 0.00 C+0 HETATM 21 O UNK 0 -8.784 -2.364 -1.251 0.00 0.00 O+0 HETATM 22 C UNK 0 -7.029 -0.922 -0.389 0.00 0.00 C+0 HETATM 23 O UNK 0 -6.704 -0.445 -1.705 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.002 0.270 0.211 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.048 1.452 0.271 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.069 1.636 -0.895 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.200 0.382 -1.081 0.00 0.00 C+0 HETATM 28 C UNK 0 1.010 0.610 -1.930 0.00 0.00 C+0 HETATM 29 C UNK 0 1.480 1.820 -2.284 0.00 0.00 C+0 HETATM 30 C UNK 0 2.703 1.932 -3.168 0.00 0.00 C+0 HETATM 31 C UNK 0 3.764 2.872 -2.584 0.00 0.00 C+0 HETATM 32 O UNK 0 4.796 3.025 -3.570 0.00 0.00 O+0 HETATM 33 C UNK 0 6.078 3.354 -3.014 0.00 0.00 C+0 HETATM 34 O UNK 0 6.824 4.105 -3.975 0.00 0.00 O+0 HETATM 35 C UNK 0 7.527 3.359 -4.978 0.00 0.00 C+0 HETATM 36 C UNK 0 6.583 2.768 -6.039 0.00 0.00 C+0 HETATM 37 O UNK 0 5.857 1.644 -5.556 0.00 0.00 O+0 HETATM 38 C UNK 0 8.498 2.313 -4.380 0.00 0.00 C+0 HETATM 39 O UNK 0 9.845 2.796 -4.598 0.00 0.00 O+0 HETATM 40 C UNK 0 10.754 1.800 -5.081 0.00 0.00 C+0 HETATM 41 O UNK 0 11.027 0.898 -3.998 0.00 0.00 O+0 HETATM 42 C UNK 0 12.162 0.045 -4.192 0.00 0.00 C+0 HETATM 43 C UNK 0 11.931 -0.946 -5.330 0.00 0.00 C+0 HETATM 44 C UNK 0 13.454 0.871 -4.350 0.00 0.00 C+0 HETATM 45 O UNK 0 14.264 0.788 -3.162 0.00 0.00 O+0 HETATM 46 C UNK 0 13.160 2.360 -4.590 0.00 0.00 C+0 HETATM 47 O UNK 0 14.343 2.994 -5.106 0.00 0.00 O+0 HETATM 48 C UNK 0 12.021 2.533 -5.587 0.00 0.00 C+0 HETATM 49 O UNK 0 12.448 1.998 -6.854 0.00 0.00 O+0 HETATM 50 C UNK 0 8.292 2.163 -2.865 0.00 0.00 C+0 HETATM 51 O UNK 0 8.911 0.963 -2.363 0.00 0.00 O+0 HETATM 52 C UNK 0 6.809 2.084 -2.532 0.00 0.00 C+0 HETATM 53 O UNK 0 6.658 1.910 -1.110 0.00 0.00 O+0 HETATM 54 C UNK 0 3.141 4.234 -2.271 0.00 0.00 C+0 HETATM 55 C UNK 0 1.949 4.099 -1.323 0.00 0.00 C+0 HETATM 56 C UNK 0 0.835 3.133 -1.822 0.00 0.00 C+0 HETATM 57 C UNK 0 0.114 3.765 -3.038 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.169 2.873 -0.628 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.990 4.118 -0.210 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.035 3.840 0.885 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.971 2.671 0.517 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.844 3.049 -0.702 0.00 0.00 C+0 HETATM 63 H UNK 0 -9.111 -1.342 5.480 0.00 0.00 H+0 HETATM 64 H UNK 0 -9.877 0.202 5.895 0.00 0.00 H+0 HETATM 65 H UNK 0 -8.293 -0.218 6.573 0.00 0.00 H+0 HETATM 66 H UNK 0 -7.286 -0.167 4.314 0.00 0.00 H+0 HETATM 67 H UNK 0 -10.013 0.821 3.319 0.00 0.00 H+0 HETATM 68 H UNK 0 -8.561 0.557 2.336 0.00 0.00 H+0 HETATM 69 H UNK 0 -9.381 -0.815 3.079 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.302 1.890 5.720 0.00 0.00 H+0 HETATM 71 H UNK 0 -8.848 2.368 5.044 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.834 2.700 2.810 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.105 3.669 4.084 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.927 1.050 3.063 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.981 3.036 4.837 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.856 2.845 1.297 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.727 4.806 2.926 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.633 4.895 1.581 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.021 4.410 3.176 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.182 2.051 2.562 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.018 -0.038 2.125 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.991 -1.501 0.099 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.744 -3.391 1.351 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.799 -2.965 3.562 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.074 -2.782 3.890 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.950 -4.902 4.237 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.664 -2.408 1.353 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.911 -4.289 0.040 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.862 -2.981 -1.054 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.594 -1.836 -2.053 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.813 -0.258 -0.004 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.255 0.413 -1.560 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.493 -0.663 0.480 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.414 0.141 -0.796 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.433 1.302 1.175 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.636 1.788 -1.821 0.00 0.00 H+0 HETATM 97 H UNK 0 0.138 -0.002 -0.111 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.806 -0.409 -1.541 0.00 0.00 H+0 HETATM 99 H UNK 0 1.520 -0.290 -2.270 0.00 0.00 H+0 HETATM 100 H UNK 0 2.405 2.279 -4.166 0.00 0.00 H+0 HETATM 101 H UNK 0 3.165 0.951 -3.340 0.00 0.00 H+0 HETATM 102 H UNK 0 4.167 2.420 -1.670 0.00 0.00 H+0 HETATM 103 H UNK 0 5.933 4.037 -2.169 0.00 0.00 H+0 HETATM 104 H UNK 0 8.117 4.117 -5.508 0.00 0.00 H+0 HETATM 105 H UNK 0 5.863 3.518 -6.382 0.00 0.00 H+0 HETATM 106 H UNK 0 7.164 2.430 -6.903 0.00 0.00 H+0 HETATM 107 H UNK 0 5.143 2.017 -4.995 0.00 0.00 H+0 HETATM 108 H UNK 0 8.380 1.345 -4.882 0.00 0.00 H+0 HETATM 109 H UNK 0 10.283 1.255 -5.907 0.00 0.00 H+0 HETATM 110 H UNK 0 12.235 -0.550 -3.273 0.00 0.00 H+0 HETATM 111 H UNK 0 10.979 -1.470 -5.189 0.00 0.00 H+0 HETATM 112 H UNK 0 12.735 -1.688 -5.367 0.00 0.00 H+0 HETATM 113 H UNK 0 11.880 -0.457 -6.306 0.00 0.00 H+0 HETATM 114 H UNK 0 14.083 0.462 -5.148 0.00 0.00 H+0 HETATM 115 H UNK 0 13.696 0.995 -2.396 0.00 0.00 H+0 HETATM 116 H UNK 0 12.916 2.865 -3.648 0.00 0.00 H+0 HETATM 117 H UNK 0 15.067 2.731 -4.503 0.00 0.00 H+0 HETATM 118 H UNK 0 11.819 3.595 -5.767 0.00 0.00 H+0 HETATM 119 H UNK 0 13.306 2.438 -7.031 0.00 0.00 H+0 HETATM 120 H UNK 0 8.767 2.988 -2.320 0.00 0.00 H+0 HETATM 121 H UNK 0 9.795 0.917 -2.787 0.00 0.00 H+0 HETATM 122 H UNK 0 6.366 1.185 -2.978 0.00 0.00 H+0 HETATM 123 H UNK 0 7.324 1.229 -0.878 0.00 0.00 H+0 HETATM 124 H UNK 0 2.843 4.735 -3.200 0.00 0.00 H+0 HETATM 125 H UNK 0 3.888 4.895 -1.816 0.00 0.00 H+0 HETATM 126 H UNK 0 2.330 3.751 -0.353 0.00 0.00 H+0 HETATM 127 H UNK 0 1.536 5.100 -1.150 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.748 3.170 -3.355 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.240 4.778 -2.816 0.00 0.00 H+0 HETATM 130 H UNK 0 0.771 3.858 -3.909 0.00 0.00 H+0 HETATM 131 H UNK 0 0.442 2.617 0.253 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.315 4.898 0.161 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.506 4.548 -1.073 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.511 3.620 1.824 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.594 4.763 1.054 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.530 2.249 -0.995 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.454 3.933 -0.490 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.250 3.285 -1.589 0.00 0.00 H+0 CONECT 1 2 63 64 65 CONECT 2 4 1 3 66 CONECT 3 2 67 68 69 CONECT 4 2 5 70 71 CONECT 5 6 4 72 73 CONECT 6 5 8 7 74 CONECT 7 6 75 CONECT 8 9 6 10 76 CONECT 9 8 77 78 79 CONECT 10 61 11 8 80 CONECT 11 24 10 12 81 CONECT 12 11 13 CONECT 13 22 14 12 82 CONECT 14 15 13 CONECT 15 18 14 16 83 CONECT 16 17 15 84 85 CONECT 17 16 86 CONECT 18 20 15 19 87 CONECT 19 18 88 CONECT 20 22 18 21 89 CONECT 21 20 90 CONECT 22 13 20 23 91 CONECT 23 22 92 CONECT 24 25 11 93 94 CONECT 25 26 95 61 24 CONECT 26 27 58 25 96 CONECT 27 28 26 97 98 CONECT 28 29 27 99 CONECT 29 30 56 28 CONECT 30 29 31 100 101 CONECT 31 32 54 30 102 CONECT 32 31 33 CONECT 33 52 34 32 103 CONECT 34 35 33 CONECT 35 38 34 36 104 CONECT 36 37 35 105 106 CONECT 37 36 107 CONECT 38 50 35 39 108 CONECT 39 40 38 CONECT 40 39 41 48 109 CONECT 41 42 40 CONECT 42 43 44 41 110 CONECT 43 42 111 112 113 CONECT 44 45 46 42 114 CONECT 45 44 115 CONECT 46 47 48 44 116 CONECT 47 46 117 CONECT 48 46 40 49 118 CONECT 49 48 119 CONECT 50 52 38 51 120 CONECT 51 50 121 CONECT 52 33 50 53 122 CONECT 53 52 123 CONECT 54 31 55 124 125 CONECT 55 56 54 126 127 CONECT 56 29 58 57 55 CONECT 57 56 128 129 130 CONECT 58 56 26 59 131 CONECT 59 58 60 132 133 CONECT 60 61 59 134 135 CONECT 61 60 25 10 62 CONECT 62 61 136 137 138 CONECT 63 1 CONECT 64 1 CONECT 65 1 CONECT 66 2 CONECT 67 3 CONECT 68 3 CONECT 69 3 CONECT 70 4 CONECT 71 4 CONECT 72 5 CONECT 73 5 CONECT 74 6 CONECT 75 7 CONECT 76 8 CONECT 77 9 CONECT 78 9 CONECT 79 9 CONECT 80 10 CONECT 81 11 CONECT 82 13 CONECT 83 15 CONECT 84 16 CONECT 85 16 CONECT 86 17 CONECT 87 18 CONECT 88 19 CONECT 89 20 CONECT 90 21 CONECT 91 22 CONECT 92 23 CONECT 93 24 CONECT 94 24 CONECT 95 25 CONECT 96 26 CONECT 97 27 CONECT 98 27 CONECT 99 28 CONECT 100 30 CONECT 101 30 CONECT 102 31 CONECT 103 33 CONECT 104 35 CONECT 105 36 CONECT 106 36 CONECT 107 37 CONECT 108 38 CONECT 109 40 CONECT 110 42 CONECT 111 43 CONECT 112 43 CONECT 113 43 CONECT 114 44 CONECT 115 45 CONECT 116 46 CONECT 117 47 CONECT 118 48 CONECT 119 49 CONECT 120 50 CONECT 121 51 CONECT 122 52 CONECT 123 53 CONECT 124 54 CONECT 125 54 CONECT 126 55 CONECT 127 55 CONECT 128 57 CONECT 129 57 CONECT 130 57 CONECT 131 58 CONECT 132 59 CONECT 133 59 CONECT 134 60 CONECT 135 60 CONECT 136 62 CONECT 137 62 CONECT 138 62 MASTER 0 0 0 0 0 0 0 0 138 0 288 0 END 3D PDB for NP0025286 ((22S)-16beta-[(beta-D-glucopyranosyl)oxy]-22-hydroxycholest-5-en-3beta-yl+)SMILES for NP0025286 ((22S)-16beta-[(beta-D-glucopyranosyl)oxy]-22-hydroxycholest-5-en-3beta-yl+)[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])=C5C([H])([H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([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])(O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0025286 ((22S)-16beta-[(beta-D-glucopyranosyl)oxy]-22-hydroxycholest-5-en-3beta-yl+)InChI=1S/C45H76O17/c1-19(2)7-10-27(48)20(3)31-28(59-43-38(55)35(52)33(50)29(17-46)60-43)16-26-24-9-8-22-15-23(11-13-44(22,5)25(24)12-14-45(26,31)6)58-42-39(56)36(53)40(30(18-47)61-42)62-41-37(54)34(51)32(49)21(4)57-41/h8,19-21,23-43,46-56H,7,9-18H2,1-6H3/t20-,21+,23+,24-,25+,26+,27+,28+,29+,30-,31+,32+,33+,34-,35-,36-,37-,38+,39-,40-,41+,42-,43+,44+,45+/m1/s1 Structure for NP0025286 ((22S)-16beta-[(beta-D-glucopyranosyl)oxy]-22-hydroxycholest-5-en-3beta-yl+)
3D Structure for NP0025286 ((22S)-16beta-[(beta-D-glucopyranosyl)oxy]-22-hydroxycholest-5-en-3beta-yl+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C45H76O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 889.0860 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 888.50825 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4R,5R,6S)-2-{[(1S,2R,5S,10S,11S,13S,14R,15S)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4R,5R,6S)-2-{[(1S,2R,5S,10S,11S,13S,14R,15S)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])=C5C([H])([H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([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])(O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H76O17/c1-19(2)7-10-27(48)20(3)31-28(59-43-38(55)35(52)33(50)29(17-46)60-43)16-26-24-9-8-22-15-23(11-13-44(22,5)25(24)12-14-45(26,31)6)58-42-39(56)36(53)40(30(18-47)61-42)62-41-37(54)34(51)32(49)21(4)57-41/h8,19-21,23-43,46-56H,7,9-18H2,1-6H3/t20-,21+,23+,24-,25+,26+,27+,28+,29+,30-,31+,32+,33+,34-,35-,36-,37-,38+,39-,40-,41+,42-,43+,44+,45+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UFSOHIMRBRFBBK-SQVHOHMASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
