Showing NP-Card for 23-oxo-pseudoprotodioscin,(25R)26-O-beta-D-glucopyranosyl-5,20-diene-23-o+ (NP0041904)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:42:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:16:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0041904 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 23-oxo-pseudoprotodioscin,(25R)26-O-beta-D-glucopyranosyl-5,20-diene-23-o+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 23-oxo-pseudoprotodioscin,(25R)26-O-beta-D-glucopyranosyl-5,20-diene-23-o+ is found in Smilax microphylla. 23-oxo-pseudoprotodioscin,(25R)26-O-beta-D-glucopyranosyl-5,20-diene-23-o+ was first documented in 2012 (Lin, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0041904 (23-oxo-pseudoprotodioscin,(25R)26-O-beta-D-glucopyranosyl-5,20-diene-23-o+)
Mrv1652306212101423D
153161 0 0 0 0 999 V2000
-2.2137 -3.3687 -7.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0041904 (23-oxo-pseudoprotodioscin,(25R)26-O-beta-D-glucopyranosyl-5,20-diene-23-o+)
RDKit 3D
153161 0 0 0 0 0 0 0 0999 V2000
-2.2137 -3.3687 -7.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3979 3.0777 0.4064 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0927 2.2855 -0.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4421 2.7016 -0.7931 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0336 1.7580 -1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5120 4.1619 -1.2602 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8607 4.6283 -1.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7882 5.0714 -0.2620 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7100 6.4024 -0.8055 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 4.5678 0.0087 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5724 4.7869 -1.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0263 -1.9211 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2827 -2.3692 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0537 -3.1296 -0.8426 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2659 -4.5513 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8637 -3.1735 -2.1960 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1799 -4.0014 -3.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9969 -4.0630 -4.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4361 -4.5388 -4.3708 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4105 -6.0199 -3.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4395 -4.4609 -5.5608 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4832 -2.5856 -7.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6010 -3.2201 -8.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6893 -4.3301 -7.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3360 -0.1813 -7.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4425 -0.3614 -5.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 1.0618 -6.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6608 2.8550 -8.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2498 2.1091 -8.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0115 1.2790 -8.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9394 2.3055 -5.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4053 3.1203 -5.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1211 3.0509 -3.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2168 2.2932 -5.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8529 0.1761 -4.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7756 -0.4545 -4.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1958 0.0885 -6.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5768 2.1170 -2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2810 4.0723 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6118 2.4637 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4557 0.2578 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6755 0.1366 -2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6093 1.2297 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5789 -4.8285 -5.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1650 -3.1334 -2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7488 -4.8574 -2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9742 -2.5478 -3.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3927 -4.5864 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9470 -3.1081 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3763 -1.7165 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7146 -1.6706 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 -2.7691 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7391 -1.3092 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7683 -0.1967 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9047 0.6106 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1716 1.0395 4.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1529 -1.7575 4.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4312 -1.1910 5.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1995 -2.2838 4.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 0.0505 4.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3925 0.0424 6.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5643 2.8891 7.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9304 0.2849 6.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2908 1.9037 5.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2221 1.2257 6.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3397 -0.0064 8.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9474 1.3696 9.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5114 2.2376 9.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3862 0.7501 11.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3134 1.0322 8.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3970 -0.9175 9.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3031 2.9084 4.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3306 2.7238 5.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5594 1.4993 2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3607 2.7236 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0232 2.5764 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9649 0.7202 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4731 1.8137 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0839 1.9873 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0416 4.2675 -2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3611 4.3682 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3602 5.1401 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5946 6.5819 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9174 5.1667 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7925 5.7126 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9115 -1.3429 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4122 -2.7864 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9627 -2.9915 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0839 -1.4737 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6405 -5.1549 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 -5.0866 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7616 -4.5326 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8938 -2.1401 -2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0159 -5.0224 -2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7966 -3.5659 -3.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4911 -4.7192 -5.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9961 -3.0568 -5.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4165 -6.4272 -3.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8686 -6.1674 -2.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9216 -6.6453 -4.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5233 -5.4267 -6.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
73 71 1 0
73 23 1 0
26 25 1 0
11 20 1 0
20 18 1 0
18 16 1 0
16 13 1 0
13 12 1 0
12 11 1 0
16 17 1 0
18 19 1 0
20 21 1 0
71 70 1 0
13 14 1 0
70 69 1 0
14 15 1 0
11 10 1 0
23 22 1 0
3 2 2 0
2 73 1 0
3 22 1 0
28 27 1 0
66 65 1 0
2 1 1 0
27 26 1 0
71 72 1 1
65 64 1 0
3 4 1 0
62 60 1 0
60 58 1 0
58 56 1 0
56 55 1 0
55 54 1 0
54 62 1 0
54 53 1 0
56 57 1 0
58 59 1 0
60 61 1 0
68 26 1 0
4 6 1 0
29 30 1 0
6 7 1 0
7 9 1 0
30 31 1 0
9 10 1 0
33 52 1 0
52 50 1 0
50 38 1 0
38 35 1 0
35 34 1 0
34 33 1 0
38 39 1 0
50 51 1 0
64 31 1 0
35 36 1 0
4 5 2 0
36 37 1 0
52 53 1 0
66 29 1 0
7 8 1 0
66 67 1 1
31 32 1 0
71 25 1 0
66 68 1 0
29 28 2 0
68 69 1 0
25 24 1 0
24 23 1 0
48 46 1 0
46 44 1 0
44 42 1 0
42 41 1 0
41 40 1 0
40 48 1 0
40 39 1 0
42 43 1 0
44 45 1 0
46 47 1 0
62 63 1 0
33 32 1 0
48 49 1 0
28103 1 0
27101 1 0
27102 1 0
68145 1 6
26100 1 1
70148 1 0
70149 1 0
69146 1 0
69147 1 0
65140 1 0
65141 1 0
64138 1 0
64139 1 0
30104 1 0
30105 1 0
31106 1 6
67142 1 0
67143 1 0
67144 1 0
25 99 1 6
24 97 1 0
24 98 1 0
73153 1 6
23 96 1 1
1 74 1 0
1 75 1 0
1 76 1 0
72150 1 0
72151 1 0
72152 1 0
6 77 1 0
6 78 1 0
7 79 1 6
9 83 1 0
9 84 1 0
8 80 1 0
8 81 1 0
8 82 1 0
11 85 1 1
16 90 1 1
17 91 1 0
18 92 1 1
19 93 1 0
20 94 1 6
21 95 1 0
13 86 1 6
14 87 1 0
14 88 1 0
15 89 1 0
63137 1 0
62136 1 1
56128 1 1
57129 1 0
57130 1 0
57131 1 0
54127 1 1
58132 1 6
59133 1 0
60134 1 1
61135 1 0
51125 1 0
33107 1 6
38112 1 1
50124 1 6
52126 1 6
35108 1 1
36109 1 0
36110 1 0
37111 1 0
49123 1 0
48122 1 1
42114 1 1
43115 1 0
43116 1 0
43117 1 0
40113 1 6
44118 1 6
45119 1 0
46120 1 1
47121 1 0
M END
3D SDF for NP0041904 (23-oxo-pseudoprotodioscin,(25R)26-O-beta-D-glucopyranosyl-5,20-diene-23-o+)
Mrv1652306212101423D
153161 0 0 0 0 999 V2000
-2.2137 -3.3687 -7.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3104 -3.3741 -6.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3271 -2.5182 -6.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5110 -1.2689 -7.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0144 -1.1512 -8.3701 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3316 -0.1532 -6.6233 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6561 1.2185 -6.8310 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1765 1.9029 -8.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8663 2.1372 -5.6170 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3795 1.5217 -4.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0682 1.9702 -4.0385 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1121 1.6666 -5.0482 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7295 1.6765 -4.6247 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2010 0.2399 -4.7456 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3205 -0.2144 -6.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4734 2.2671 -3.2261 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6849 3.6868 -3.3062 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4160 1.6991 -2.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7839 0.6133 -1.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7389 1.2084 -2.7479 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7757 1.3251 -1.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2332 -2.8184 -5.4305 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7962 -4.0874 -4.8974 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5470 -3.9239 -3.3894 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0644 -3.5751 -3.3416 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3492 -3.5813 -1.9831 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0441 -2.6236 -1.0028 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1908 -2.1972 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8661 -2.4102 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1028 -1.9173 1.4561 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1152 -1.0861 1.0471 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8173 -0.6953 2.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5192 0.5438 2.0732 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6787 0.5635 2.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4230 0.4069 4.3064 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7023 -1.0408 4.7467 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0942 -1.3387 4.6149 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0120 0.8586 4.7473 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0913 1.1808 6.1465 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9046 0.9191 6.8990 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0506 2.0604 6.8296 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2139 1.8798 7.4870 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2270 1.2876 6.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1151 1.0528 8.7847 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0508 1.5092 9.7697 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2975 1.1844 9.3552 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3970 0.4648 10.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3199 0.6281 8.3599 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4236 -0.8000 8.5448 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6164 2.0772 3.9009 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3086 2.5603 4.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5927 1.7428 2.3943 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9880 2.9490 1.7002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 3.0777 0.4064 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0927 2.2855 -0.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4421 2.7016 -0.7931 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0336 1.7580 -1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5120 4.1619 -1.2602 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8607 4.6283 -1.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7882 5.0714 -0.2620 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7100 6.4024 -0.8055 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 4.5678 0.0087 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5724 4.7869 -1.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0263 -1.9211 0.1491 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2827 -2.3692 -1.1075 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0537 -3.1296 -0.8426 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2659 -4.5513 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8637 -3.1735 -2.1960 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1799 -4.0014 -3.3173 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9969 -4.0630 -4.6199 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4361 -4.5388 -4.3708 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4105 -6.0199 -3.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4395 -4.4609 -5.5608 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4832 -2.5856 -7.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6010 -3.2201 -8.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6893 -4.3301 -7.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3360 -0.1813 -7.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4425 -0.3614 -5.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 1.0618 -6.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6608 2.8550 -8.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2498 2.1091 -8.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0115 1.2790 -8.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9394 2.3055 -5.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4053 3.1203 -5.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1211 3.0509 -3.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2168 2.2932 -5.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8529 0.1761 -4.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7756 -0.4545 -4.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1958 0.0885 -6.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5768 2.1170 -2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2810 4.0723 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6118 2.4637 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4557 0.2578 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6755 0.1366 -2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6093 1.2297 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5789 -4.8285 -5.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1650 -3.1334 -2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7488 -4.8574 -2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9742 -2.5478 -3.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3927 -4.5864 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9470 -3.1081 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3763 -1.7165 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7146 -1.6706 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 -2.7691 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7391 -1.3092 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7683 -0.1967 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9047 0.6106 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1716 1.0395 4.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1529 -1.7575 4.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4312 -1.1910 5.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1995 -2.2838 4.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 0.0505 4.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3925 0.0424 6.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5643 2.8891 7.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9304 0.2849 6.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2908 1.9037 5.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2221 1.2257 6.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3397 -0.0064 8.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9474 1.3696 9.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5114 2.2376 9.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3862 0.7501 11.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3134 1.0322 8.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3970 -0.9175 9.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3031 2.9084 4.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3306 2.7238 5.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5594 1.4993 2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3607 2.7236 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0232 2.5764 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9649 0.7202 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4731 1.8137 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0839 1.9873 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0416 4.2675 -2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3611 4.3682 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3602 5.1401 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5946 6.5819 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9174 5.1667 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7925 5.7126 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9115 -1.3429 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4122 -2.7864 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9627 -2.9915 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0839 -1.4737 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6405 -5.1549 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 -5.0866 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7616 -4.5326 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8938 -2.1401 -2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0159 -5.0224 -2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7966 -3.5659 -3.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4911 -4.7192 -5.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9961 -3.0568 -5.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4165 -6.4272 -3.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9216 -6.6453 -4.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5233 -5.4267 -6.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
73 71 1 0 0 0 0
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71 70 1 0 0 0 0
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3 2 2 0 0 0 0
2 73 1 0 0 0 0
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28 27 1 0 0 0 0
66 65 1 0 0 0 0
2 1 1 0 0 0 0
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71 72 1 1 0 0 0
65 64 1 0 0 0 0
3 4 1 0 0 0 0
62 60 1 0 0 0 0
60 58 1 0 0 0 0
58 56 1 0 0 0 0
56 55 1 0 0 0 0
55 54 1 0 0 0 0
54 62 1 0 0 0 0
54 53 1 0 0 0 0
56 57 1 0 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
68 26 1 0 0 0 0
4 6 1 0 0 0 0
29 30 1 0 0 0 0
6 7 1 0 0 0 0
7 9 1 0 0 0 0
30 31 1 0 0 0 0
9 10 1 0 0 0 0
33 52 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
35 34 1 0 0 0 0
34 33 1 0 0 0 0
38 39 1 0 0 0 0
50 51 1 0 0 0 0
64 31 1 0 0 0 0
35 36 1 0 0 0 0
4 5 2 0 0 0 0
36 37 1 0 0 0 0
52 53 1 0 0 0 0
66 29 1 0 0 0 0
7 8 1 0 0 0 0
66 67 1 1 0 0 0
31 32 1 0 0 0 0
71 25 1 0 0 0 0
66 68 1 0 0 0 0
29 28 2 0 0 0 0
68 69 1 0 0 0 0
25 24 1 0 0 0 0
24 23 1 0 0 0 0
48 46 1 0 0 0 0
46 44 1 0 0 0 0
44 42 1 0 0 0 0
42 41 1 0 0 0 0
41 40 1 0 0 0 0
40 48 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
46 47 1 0 0 0 0
62 63 1 0 0 0 0
33 32 1 0 0 0 0
48 49 1 0 0 0 0
28103 1 0 0 0 0
27101 1 0 0 0 0
27102 1 0 0 0 0
68145 1 6 0 0 0
26100 1 1 0 0 0
70148 1 0 0 0 0
70149 1 0 0 0 0
69146 1 0 0 0 0
69147 1 0 0 0 0
65140 1 0 0 0 0
65141 1 0 0 0 0
64138 1 0 0 0 0
64139 1 0 0 0 0
30104 1 0 0 0 0
30105 1 0 0 0 0
31106 1 6 0 0 0
67142 1 0 0 0 0
67143 1 0 0 0 0
67144 1 0 0 0 0
25 99 1 6 0 0 0
24 97 1 0 0 0 0
24 98 1 0 0 0 0
73153 1 6 0 0 0
23 96 1 1 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
72150 1 0 0 0 0
72151 1 0 0 0 0
72152 1 0 0 0 0
6 77 1 0 0 0 0
6 78 1 0 0 0 0
7 79 1 6 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
8 80 1 0 0 0 0
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11 85 1 1 0 0 0
16 90 1 1 0 0 0
17 91 1 0 0 0 0
18 92 1 1 0 0 0
19 93 1 0 0 0 0
20 94 1 6 0 0 0
21 95 1 0 0 0 0
13 86 1 6 0 0 0
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15 89 1 0 0 0 0
63137 1 0 0 0 0
62136 1 1 0 0 0
56128 1 1 0 0 0
57129 1 0 0 0 0
57130 1 0 0 0 0
57131 1 0 0 0 0
54127 1 1 0 0 0
58132 1 6 0 0 0
59133 1 0 0 0 0
60134 1 1 0 0 0
61135 1 0 0 0 0
51125 1 0 0 0 0
33107 1 6 0 0 0
38112 1 1 0 0 0
50124 1 6 0 0 0
52126 1 6 0 0 0
35108 1 1 0 0 0
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36110 1 0 0 0 0
37111 1 0 0 0 0
49123 1 0 0 0 0
48122 1 1 0 0 0
42114 1 1 0 0 0
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43116 1 0 0 0 0
43117 1 0 0 0 0
40113 1 6 0 0 0
44118 1 6 0 0 0
45119 1 0 0 0 0
46120 1 1 0 0 0
47121 1 0 0 0 0
M END
> <DATABASE_ID>
NP0041904
> <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(=O)C2=C(C([H])([H])[H])[C@]3([H])[C@]([H])(O2)C([H])([H])[C@@]2([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[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([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@]32C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H80O22/c1-19(18-65-46-39(61)38(60)35(57)30(16-52)70-46)13-28(54)43-20(2)32-29(69-43)15-27-25-8-7-23-14-24(9-11-50(23,5)26(25)10-12-51(27,32)6)68-49-45(73-48-41(63)37(59)34(56)22(4)67-48)42(64)44(31(17-53)71-49)72-47-40(62)36(58)33(55)21(3)66-47/h7,19,21-22,24-27,29-42,44-49,52-53,55-64H,8-18H2,1-6H3/t19-,21+,22+,24+,25-,26+,27+,29-,30-,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1
> <INCHI_KEY>
CJWOMESNEOEUDA-DUECIIBISA-N
> <FORMULA>
C51H80O22
> <MOLECULAR_WEIGHT>
1045.179
> <EXACT_MASS>
1044.514124216
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
108.34334327376715
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-1-[(1S,2S,4R,8R,9S,12S,13R,16S)-16-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-6-yl]-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butan-1-one
> <ALOGPS_LOGP>
-0.27
> <JCHEM_LOGP>
-1.6564285859999983
> <ALOGPS_LOGS>
-3.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.18725524893114
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751489723057926
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772987645695
> <JCHEM_POLAR_SURFACE_AREA>
342.90000000000003
> <JCHEM_REFRACTIVITY>
250.55190000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.62e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-1-[(1S,2S,4R,8R,9S,12S,13R,16S)-16-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-6-yl]-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butan-1-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0041904 (23-oxo-pseudoprotodioscin,(25R)26-O-beta-D-glucopyranosyl-5,20-diene-23-o+)
RDKit 3D
153161 0 0 0 0 0 0 0 0999 V2000
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0.3970 0.4648 10.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.3717 4.5678 0.0087 C 0 0 1 0 0 0 0 0 0 0 0 0
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73 71 1 0
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36 37 1 0
52 53 1 0
66 29 1 0
7 8 1 0
66 67 1 1
31 32 1 0
71 25 1 0
66 68 1 0
29 28 2 0
68 69 1 0
25 24 1 0
24 23 1 0
48 46 1 0
46 44 1 0
44 42 1 0
42 41 1 0
41 40 1 0
40 48 1 0
40 39 1 0
42 43 1 0
44 45 1 0
46 47 1 0
62 63 1 0
33 32 1 0
48 49 1 0
28103 1 0
27101 1 0
27102 1 0
68145 1 6
26100 1 1
70148 1 0
70149 1 0
69146 1 0
69147 1 0
65140 1 0
65141 1 0
64138 1 0
64139 1 0
30104 1 0
30105 1 0
31106 1 6
67142 1 0
67143 1 0
67144 1 0
25 99 1 6
24 97 1 0
24 98 1 0
73153 1 6
23 96 1 1
1 74 1 0
1 75 1 0
1 76 1 0
72150 1 0
72151 1 0
72152 1 0
6 77 1 0
6 78 1 0
7 79 1 6
9 83 1 0
9 84 1 0
8 80 1 0
8 81 1 0
8 82 1 0
11 85 1 1
16 90 1 1
17 91 1 0
18 92 1 1
19 93 1 0
20 94 1 6
21 95 1 0
13 86 1 6
14 87 1 0
14 88 1 0
15 89 1 0
63137 1 0
62136 1 1
56128 1 1
57129 1 0
57130 1 0
57131 1 0
54127 1 1
58132 1 6
59133 1 0
60134 1 1
61135 1 0
51125 1 0
33107 1 6
38112 1 1
50124 1 6
52126 1 6
35108 1 1
36109 1 0
36110 1 0
37111 1 0
49123 1 0
48122 1 1
42114 1 1
43115 1 0
43116 1 0
43117 1 0
40113 1 6
44118 1 6
45119 1 0
46120 1 1
47121 1 0
M END
PDB for NP0041904 (23-oxo-pseudoprotodioscin,(25R)26-O-beta-D-glucopyranosyl-5,20-diene-23-o+)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -2.214 -3.369 -7.583 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.310 -3.374 -6.574 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.327 -2.518 -6.444 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.511 -1.269 -7.250 0.00 0.00 C+0 HETATM 5 O UNK 0 -4.014 -1.151 -8.370 0.00 0.00 O+0 HETATM 6 C UNK 0 -5.332 -0.153 -6.623 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.656 1.218 -6.831 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.176 1.903 -8.097 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.866 2.137 -5.617 0.00 0.00 C+0 HETATM 10 O UNK 0 -4.380 1.522 -4.423 0.00 0.00 O+0 HETATM 11 C UNK 0 -3.068 1.970 -4.038 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.112 1.667 -5.048 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.730 1.677 -4.625 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.201 0.240 -4.746 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.321 -0.214 -6.095 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.473 2.267 -3.226 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.685 3.687 -3.306 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.416 1.699 -2.157 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.784 0.613 -1.469 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.739 1.208 -2.748 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.776 1.325 -1.760 0.00 0.00 O+0 HETATM 22 O UNK 0 -5.233 -2.818 -5.431 0.00 0.00 O+0 HETATM 23 C UNK 0 -4.796 -4.087 -4.897 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.547 -3.924 -3.389 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.064 -3.575 -3.342 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.349 -3.581 -1.983 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.044 -2.624 -1.003 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.191 -2.197 0.149 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.866 -2.410 0.246 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.103 -1.917 1.456 0.00 0.00 C+0 HETATM 31 C UNK 0 1.115 -1.086 1.047 0.00 0.00 C+0 HETATM 32 O UNK 0 1.817 -0.695 2.233 0.00 0.00 O+0 HETATM 33 C UNK 0 2.519 0.544 2.073 0.00 0.00 C+0 HETATM 34 O UNK 0 3.679 0.564 2.902 0.00 0.00 O+0 HETATM 35 C UNK 0 3.423 0.407 4.306 0.00 0.00 C+0 HETATM 36 C UNK 0 3.702 -1.041 4.747 0.00 0.00 C+0 HETATM 37 O UNK 0 5.094 -1.339 4.615 0.00 0.00 O+0 HETATM 38 C UNK 0 2.012 0.859 4.747 0.00 0.00 C+0 HETATM 39 O UNK 0 2.091 1.181 6.146 0.00 0.00 O+0 HETATM 40 C UNK 0 0.905 0.919 6.899 0.00 0.00 C+0 HETATM 41 O UNK 0 0.051 2.060 6.830 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.214 1.880 7.487 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.227 1.288 6.511 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.115 1.053 8.785 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.051 1.509 9.770 0.00 0.00 O+0 HETATM 46 C UNK 0 0.298 1.184 9.355 0.00 0.00 C+0 HETATM 47 O UNK 0 0.397 0.465 10.596 0.00 0.00 O+0 HETATM 48 C UNK 0 1.320 0.628 8.360 0.00 0.00 C+0 HETATM 49 O UNK 0 1.424 -0.800 8.545 0.00 0.00 O+0 HETATM 50 C UNK 0 1.616 2.077 3.901 0.00 0.00 C+0 HETATM 51 O UNK 0 0.309 2.560 4.255 0.00 0.00 O+0 HETATM 52 C UNK 0 1.593 1.743 2.394 0.00 0.00 C+0 HETATM 53 O UNK 0 1.988 2.949 1.700 0.00 0.00 O+0 HETATM 54 C UNK 0 1.398 3.078 0.406 0.00 0.00 C+0 HETATM 55 O UNK 0 2.093 2.285 -0.560 0.00 0.00 O+0 HETATM 56 C UNK 0 3.442 2.702 -0.793 0.00 0.00 C+0 HETATM 57 C UNK 0 4.034 1.758 -1.835 0.00 0.00 C+0 HETATM 58 C UNK 0 3.512 4.162 -1.260 0.00 0.00 C+0 HETATM 59 O UNK 0 4.861 4.628 -1.402 0.00 0.00 O+0 HETATM 60 C UNK 0 2.788 5.071 -0.262 0.00 0.00 C+0 HETATM 61 O UNK 0 2.710 6.402 -0.806 0.00 0.00 O+0 HETATM 62 C UNK 0 1.372 4.568 0.009 0.00 0.00 C+0 HETATM 63 O UNK 0 0.572 4.787 -1.174 0.00 0.00 O+0 HETATM 64 C UNK 0 2.026 -1.921 0.149 0.00 0.00 C+0 HETATM 65 C UNK 0 1.283 -2.369 -1.107 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.054 -3.130 -0.843 0.00 0.00 C+0 HETATM 67 C UNK 0 0.266 -4.551 -0.325 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.864 -3.174 -2.196 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.180 -4.001 -3.317 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.997 -4.063 -4.620 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.436 -4.539 -4.371 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.410 -6.020 -3.903 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.439 -4.461 -5.561 0.00 0.00 C+0 HETATM 74 H UNK 0 -1.483 -2.586 -7.362 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.601 -3.220 -8.595 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.689 -4.330 -7.590 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.336 -0.181 -7.061 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.442 -0.361 -5.555 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.579 1.062 -6.957 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.661 2.855 -8.261 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.250 2.109 -8.024 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.011 1.279 -8.981 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.939 2.305 -5.470 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.405 3.120 -5.772 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.121 3.051 -3.861 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.217 2.293 -5.373 0.00 0.00 H+0 HETATM 87 H UNK 0 0.853 0.176 -4.460 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.776 -0.455 -4.130 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.196 0.089 -6.408 0.00 0.00 H+0 HETATM 90 H UNK 0 0.577 2.117 -2.951 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.281 4.072 -2.495 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.612 2.464 -1.395 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.456 0.258 -0.854 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.676 0.137 -2.972 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.609 1.230 -2.266 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.579 -4.829 -5.094 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.165 -3.133 -2.952 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.749 -4.857 -2.854 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.974 -2.548 -3.732 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.393 -4.586 -1.549 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.947 -3.108 -0.612 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.376 -1.716 -1.521 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.715 -1.671 0.945 0.00 0.00 H+0 HETATM 104 H UNK 0 0.211 -2.769 2.073 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.739 -1.309 2.112 0.00 0.00 H+0 HETATM 106 H UNK 0 0.768 -0.197 0.508 0.00 0.00 H+0 HETATM 107 H UNK 0 2.905 0.611 1.055 0.00 0.00 H+0 HETATM 108 H UNK 0 4.172 1.040 4.801 0.00 0.00 H+0 HETATM 109 H UNK 0 3.153 -1.758 4.130 0.00 0.00 H+0 HETATM 110 H UNK 0 3.431 -1.191 5.796 0.00 0.00 H+0 HETATM 111 H UNK 0 5.199 -2.284 4.815 0.00 0.00 H+0 HETATM 112 H UNK 0 1.286 0.051 4.596 0.00 0.00 H+0 HETATM 113 H UNK 0 0.393 0.042 6.484 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.564 2.889 7.736 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.930 0.285 6.187 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.291 1.904 5.608 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.222 1.226 6.962 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.340 -0.006 8.607 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.947 1.370 9.415 0.00 0.00 H+0 HETATM 120 H UNK 0 0.511 2.238 9.575 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.386 0.750 11.111 0.00 0.00 H+0 HETATM 122 H UNK 0 2.313 1.032 8.585 0.00 0.00 H+0 HETATM 123 H UNK 0 1.397 -0.918 9.519 0.00 0.00 H+0 HETATM 124 H UNK 0 2.303 2.908 4.105 0.00 0.00 H+0 HETATM 125 H UNK 0 0.331 2.724 5.222 0.00 0.00 H+0 HETATM 126 H UNK 0 0.559 1.499 2.116 0.00 0.00 H+0 HETATM 127 H UNK 0 0.361 2.724 0.422 0.00 0.00 H+0 HETATM 128 H UNK 0 4.023 2.576 0.129 0.00 0.00 H+0 HETATM 129 H UNK 0 3.965 0.720 -1.492 0.00 0.00 H+0 HETATM 130 H UNK 0 3.473 1.814 -2.775 0.00 0.00 H+0 HETATM 131 H UNK 0 5.084 1.987 -2.038 0.00 0.00 H+0 HETATM 132 H UNK 0 3.042 4.268 -2.246 0.00 0.00 H+0 HETATM 133 H UNK 0 5.361 4.368 -0.608 0.00 0.00 H+0 HETATM 134 H UNK 0 3.360 5.140 0.671 0.00 0.00 H+0 HETATM 135 H UNK 0 3.595 6.582 -1.185 0.00 0.00 H+0 HETATM 136 H UNK 0 0.917 5.167 0.807 0.00 0.00 H+0 HETATM 137 H UNK 0 0.793 5.713 -1.426 0.00 0.00 H+0 HETATM 138 H UNK 0 2.912 -1.343 -0.139 0.00 0.00 H+0 HETATM 139 H UNK 0 2.412 -2.786 0.702 0.00 0.00 H+0 HETATM 140 H UNK 0 1.963 -2.991 -1.702 0.00 0.00 H+0 HETATM 141 H UNK 0 1.084 -1.474 -1.712 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.641 -5.155 -0.210 0.00 0.00 H+0 HETATM 143 H UNK 0 0.941 -5.087 -1.000 0.00 0.00 H+0 HETATM 144 H UNK 0 0.762 -4.533 0.651 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.894 -2.140 -2.573 0.00 0.00 H+0 HETATM 146 H UNK 0 0.016 -5.022 -2.978 0.00 0.00 H+0 HETATM 147 H UNK 0 0.797 -3.566 -3.557 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.491 -4.719 -5.338 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.996 -3.057 -5.054 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.417 -6.427 -3.758 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.869 -6.167 -2.966 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.922 -6.645 -4.660 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.523 -5.427 -6.075 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 3 73 1 CONECT 3 2 22 4 CONECT 4 3 6 5 CONECT 5 4 CONECT 6 4 7 77 78 CONECT 7 6 9 8 79 CONECT 8 7 80 81 82 CONECT 9 7 10 83 84 CONECT 10 11 9 CONECT 11 20 12 10 85 CONECT 12 13 11 CONECT 13 16 12 14 86 CONECT 14 13 15 87 88 CONECT 15 14 89 CONECT 16 18 13 17 90 CONECT 17 16 91 CONECT 18 20 16 19 92 CONECT 19 18 93 CONECT 20 11 18 21 94 CONECT 21 20 95 CONECT 22 23 3 CONECT 23 73 22 24 96 CONECT 24 25 23 97 98 CONECT 25 26 71 24 99 CONECT 26 25 27 68 100 CONECT 27 28 26 101 102 CONECT 28 27 29 103 CONECT 29 30 66 28 CONECT 30 29 31 104 105 CONECT 31 30 64 32 106 CONECT 32 31 33 CONECT 33 52 34 32 107 CONECT 34 35 33 CONECT 35 38 34 36 108 CONECT 36 35 37 109 110 CONECT 37 36 111 CONECT 38 50 35 39 112 CONECT 39 38 40 CONECT 40 41 48 39 113 CONECT 41 42 40 CONECT 42 44 41 43 114 CONECT 43 42 115 116 117 CONECT 44 46 42 45 118 CONECT 45 44 119 CONECT 46 48 44 47 120 CONECT 47 46 121 CONECT 48 46 40 49 122 CONECT 49 48 123 CONECT 50 52 38 51 124 CONECT 51 50 125 CONECT 52 33 50 53 126 CONECT 53 54 52 CONECT 54 55 62 53 127 CONECT 55 56 54 CONECT 56 58 55 57 128 CONECT 57 56 129 130 131 CONECT 58 60 56 59 132 CONECT 59 58 133 CONECT 60 62 58 61 134 CONECT 61 60 135 CONECT 62 60 54 63 136 CONECT 63 62 137 CONECT 64 65 31 138 139 CONECT 65 66 64 140 141 CONECT 66 65 29 67 68 CONECT 67 66 142 143 144 CONECT 68 26 66 69 145 CONECT 69 70 68 146 147 CONECT 70 71 69 148 149 CONECT 71 73 70 72 25 CONECT 72 71 150 151 152 CONECT 73 71 23 2 153 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 6 CONECT 78 6 CONECT 79 7 CONECT 80 8 CONECT 81 8 CONECT 82 8 CONECT 83 9 CONECT 84 9 CONECT 85 11 CONECT 86 13 CONECT 87 14 CONECT 88 14 CONECT 89 15 CONECT 90 16 CONECT 91 17 CONECT 92 18 CONECT 93 19 CONECT 94 20 CONECT 95 21 CONECT 96 23 CONECT 97 24 CONECT 98 24 CONECT 99 25 CONECT 100 26 CONECT 101 27 CONECT 102 27 CONECT 103 28 CONECT 104 30 CONECT 105 30 CONECT 106 31 CONECT 107 33 CONECT 108 35 CONECT 109 36 CONECT 110 36 CONECT 111 37 CONECT 112 38 CONECT 113 40 CONECT 114 42 CONECT 115 43 CONECT 116 43 CONECT 117 43 CONECT 118 44 CONECT 119 45 CONECT 120 46 CONECT 121 47 CONECT 122 48 CONECT 123 49 CONECT 124 50 CONECT 125 51 CONECT 126 52 CONECT 127 54 CONECT 128 56 CONECT 129 57 CONECT 130 57 CONECT 131 57 CONECT 132 58 CONECT 133 59 CONECT 134 60 CONECT 135 61 CONECT 136 62 CONECT 137 63 CONECT 138 64 CONECT 139 64 CONECT 140 65 CONECT 141 65 CONECT 142 67 CONECT 143 67 CONECT 144 67 CONECT 145 68 CONECT 146 69 CONECT 147 69 CONECT 148 70 CONECT 149 70 CONECT 150 72 CONECT 151 72 CONECT 152 72 CONECT 153 73 MASTER 0 0 0 0 0 0 0 0 153 0 322 0 END 3D PDB for NP0041904 (23-oxo-pseudoprotodioscin,(25R)26-O-beta-D-glucopyranosyl-5,20-diene-23-o+)SMILES for NP0041904 (23-oxo-pseudoprotodioscin,(25R)26-O-beta-D-glucopyranosyl-5,20-diene-23-o+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C2=C(C([H])([H])[H])[C@]3([H])[C@]([H])(O2)C([H])([H])[C@@]2([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[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([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@]32C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0041904 (23-oxo-pseudoprotodioscin,(25R)26-O-beta-D-glucopyranosyl-5,20-diene-23-o+)InChI=1S/C51H80O22/c1-19(18-65-46-39(61)38(60)35(57)30(16-52)70-46)13-28(54)43-20(2)32-29(69-43)15-27-25-8-7-23-14-24(9-11-50(23,5)26(25)10-12-51(27,32)6)68-49-45(73-48-41(63)37(59)34(56)22(4)67-48)42(64)44(31(17-53)71-49)72-47-40(62)36(58)33(55)21(3)66-47/h7,19,21-22,24-27,29-42,44-49,52-53,55-64H,8-18H2,1-6H3/t19-,21+,22+,24+,25-,26+,27+,29-,30-,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1 Structure for NP0041904 (23-oxo-pseudoprotodioscin,(25R)26-O-beta-D-glucopyranosyl-5,20-diene-23-o+)
3D Structure for NP0041904 (23-oxo-pseudoprotodioscin,(25R)26-O-beta-D-glucopyranosyl-5,20-diene-23-o+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H80O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1045.1790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1044.51412 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R)-1-[(1S,2S,4R,8R,9S,12S,13R,16S)-16-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-6-yl]-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butan-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R)-1-[(1S,2S,4R,8R,9S,12S,13R,16S)-16-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-6-yl]-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butan-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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(=O)C2=C(C([H])([H])[H])[C@]3([H])[C@]([H])(O2)C([H])([H])[C@@]2([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[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([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@]32C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H80O22/c1-19(18-65-46-39(61)38(60)35(57)30(16-52)70-46)13-28(54)43-20(2)32-29(69-43)15-27-25-8-7-23-14-24(9-11-50(23,5)26(25)10-12-51(27,32)6)68-49-45(73-48-41(63)37(59)34(56)22(4)67-48)42(64)44(31(17-53)71-49)72-47-40(62)36(58)33(55)21(3)66-47/h7,19,21-22,24-27,29-42,44-49,52-53,55-64H,8-18H2,1-6H3/t19-,21+,22+,24+,25-,26+,27+,29-,30-,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CJWOMESNEOEUDA-DUECIIBISA-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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