Showing NP-Card for (25R)-26-[(beta-D-glucopyranosyl)oxy]-2alpha-hydroxy-22alpha-methoxy-5alp+ (NP0038229)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:58:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:10:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0038229 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (25R)-26-[(beta-D-glucopyranosyl)oxy]-2alpha-hydroxy-22alpha-methoxy-5alp+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (16S,22R,25R)-3beta-[4-O-[2-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranosyl]-beta-D-galactopyranosyloxy]-16,22-epoxy-22-methoxy-26-(beta-D-glucopyranosyloxy)-5alpha-cholestane-2alpha-ol belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. (25R)-26-[(beta-D-glucopyranosyl)oxy]-2alpha-hydroxy-22alpha-methoxy-5alp+ is found in Agave utahensis. (25R)-26-[(beta-D-glucopyranosyl)oxy]-2alpha-hydroxy-22alpha-methoxy-5alp+ was first documented in 2009 (Yokosuka, A., et al.). Based on a literature review very few articles have been published on (16S,22R,25R)-3beta-[4-O-[2-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranosyl]-beta-D-galactopyranosyloxy]-16,22-epoxy-22-methoxy-26-(beta-D-glucopyranosyloxy)-5alpha-cholestane-2alpha-ol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0038229 ((25R)-26-[(beta-D-glucopyranosyl)oxy]-2alpha-hydroxy-22alpha-methoxy-5alp+)
Mrv1652306202122583D
161169 0 0 0 0 999 V2000
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M END
3D MOL for NP0038229 ((25R)-26-[(beta-D-glucopyranosyl)oxy]-2alpha-hydroxy-22alpha-methoxy-5alp+)
RDKit 3D
161169 0 0 0 0 0 0 0 0999 V2000
-6.9605 0.4023 4.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9810 0.2785 3.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0295 -0.6446 2.6309 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2279 -2.0855 3.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6215 -2.6685 2.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9281 -4.0302 3.5567 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9229 -5.1102 3.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0803 -3.9312 5.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8104 -3.7773 5.7105 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9201 -3.5351 7.1163 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5011 -2.2545 7.3604 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6116 -1.9664 8.7606 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3393 -0.6270 8.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6664 -0.3762 10.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2173 -1.9288 9.4091 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3044 -1.6769 10.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5075 -3.2619 9.1693 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1704 -3.1782 9.6858 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6900 -0.2423 2.9866 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3281 0.7989 2.0864 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8090 0.8880 1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2805 1.7603 -2.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8213 -1.1793 -7.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8794 1.0722 -6.8840 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2191 0.7365 -5.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5805 0.3340 -5.3601 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7112 -0.9721 -5.9192 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0284 -1.5185 -5.7789 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0716 -2.8719 -6.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9338 -2.6934 -7.9171 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3602 -1.6752 -4.2946 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6847 -2.1848 -4.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2566 -0.3158 -3.5990 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5022 -0.5263 -2.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8906 0.3392 -3.8450 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9465 1.7008 -3.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4779 1.8862 -2.0479 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2346 2.5852 -2.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7028 2.8893 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6556 3.7720 -0.0129 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1642 4.0367 1.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0203 3.0924 0.0906 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9719 3.9599 0.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5431 2.7048 -1.2909 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7608 1.9472 -1.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9327 2.5892 -7.0663 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2678 3.1105 -6.9556 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0456 3.2497 -6.0073 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9287 4.6470 -6.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1489 1.0439 -4.8083 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8488 1.4349 -6.1501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1889 0.9834 -4.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0518 0.6776 -2.5435 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4833 -0.7681 -2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4360 0.8468 -1.8134 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5718 -0.0516 -2.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9074 0.1193 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7387 -0.0674 -0.1091 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3641 -1.5436 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9508 0.4281 0.7316 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0673 -0.5606 1.0799 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4023 -0.1090 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9554 0.6196 4.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6116 1.2376 4.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8662 -5.1966 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5371 -4.3282 7.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2207 -2.7418 9.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7313 0.2032 8.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2696 -0.6224 8.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8771 -0.6149 10.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6183 -1.1180 8.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4079 -1.8743 11.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9944 -4.0639 9.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7130 -3.9719 9.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8395 -2.8809 7.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0027 -5.0815 6.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7320 1.7472 2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2869 0.0293 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4083 1.7925 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9908 1.9558 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9438 -0.2847 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6281 2.7349 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1018 1.5391 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5642 0.6346 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7574 2.3747 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4754 2.7295 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9091 2.5487 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 0.8308 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7850 3.0594 -4.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8993 3.3526 -6.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3906 0.4063 -8.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8980 -0.5124 -5.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8124 -1.4474 -6.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6048 -1.9846 -6.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5711 0.5688 -7.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2430 1.0347 -5.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7419 -0.8447 -6.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0117 -3.4032 -6.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2421 -3.5089 -6.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7391 -2.2493 -8.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6705 -2.3832 -3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8642 -2.0932 -3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0646 0.3407 -3.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7274 0.3571 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0966 -0.2065 -3.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3279 0.9227 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7504 3.4117 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4698 1.9593 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7757 4.7425 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8626 3.2011 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9572 2.2071 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4816 4.4247 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8109 3.6015 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3154 2.5122 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5883 2.8688 -8.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7621 2.7961 -7.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5217 3.2373 -5.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8515 4.9631 -6.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5894 0.0440 -4.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6441 1.2178 -6.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7153 1.9382 -4.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 0.2335 -4.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5501 -1.0793 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1613 -1.4887 -2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4833 -0.8933 -2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 1.8805 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2773 -1.1050 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7516 0.1873 -3.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6444 -0.5904 -2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2993 1.1218 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3430 -1.7660 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3843 -1.8214 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0797 -2.2309 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3498 1.3423 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8526 -1.5438 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6652 0.9080 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2187 -0.7733 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3481 -0.1141 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
57 58 1 0
39 38 1 0
42 43 1 0
50 49 1 0
50 57 1 0
57 55 1 0
55 53 1 0
53 52 1 0
52 51 1 0
51 50 1 0
30 29 1 0
66 68 1 0
28 27 1 0
27 26 1 0
26 25 1 0
68 25 1 0
29 28 1 0
66 65 1 0
66 28 1 0
68 69 1 0
25 24 1 0
71 70 1 0
70 69 1 0
63 30 1 0
63 65 1 0
71 24 1 0
53 54 1 0
24 23 1 0
23 22 1 0
71 73 1 0
32 61 1 0
61 59 1 0
71 72 1 6
59 37 1 0
66 67 1 6
37 34 1 0
24103 1 6
30 31 1 0
34 33 1 0
28109 1 1
73 22 1 0
33 32 1 0
37 38 1 0
61 62 1 0
22 21 1 0
21 3 1 0
3 74 1 0
74 73 1 0
74 75 1 0
39 48 1 0
25104 1 6
32 31 1 0
73157 1 6
48 46 1 0
68149 1 1
35 36 1 0
63 64 1 0
46 44 1 0
44 41 1 0
41 40 1 0
40 39 1 0
44 45 1 0
48 49 1 0
3 4 1 0
4 5 1 0
10 19 1 0
19 17 1 0
17 15 1 0
15 12 1 0
12 11 1 0
11 10 1 0
15 16 1 0
19 20 1 0
5 6 1 0
12 13 1 0
6 8 1 0
13 14 1 0
3 2 1 1
10 9 1 0
8 9 1 0
6 7 1 0
6 83 1 6
2 1 1 0
55 56 1 0
41 42 1 0
46 47 1 0
59 60 1 0
34 35 1 0
17 18 1 0
47127 1 0
54133 1 0
56135 1 0
50129 1 1
53132 1 6
55134 1 1
57136 1 6
58137 1 0
52130 1 0
52131 1 0
45125 1 0
39119 1 6
44124 1 1
46126 1 6
48128 1 1
42121 1 0
42122 1 0
41120 1 6
43123 1 0
60139 1 0
32113 1 6
37118 1 6
59138 1 6
61140 1 1
62141 1 0
35115 1 0
35116 1 0
34114 1 6
36117 1 0
7 84 1 0
7 85 1 0
7 86 1 0
5 81 1 0
5 82 1 0
4 79 1 0
4 80 1 0
8 87 1 0
8 88 1 0
63142 1 6
30112 1 1
29110 1 0
29111 1 0
65144 1 0
65145 1 0
27107 1 0
27108 1 0
26105 1 0
26106 1 0
70152 1 0
70153 1 0
69150 1 0
69151 1 0
23101 1 0
23102 1 0
72154 1 0
72155 1 0
72156 1 0
67146 1 0
67147 1 0
67148 1 0
22100 1 1
74158 1 6
75159 1 0
75160 1 0
75161 1 0
64143 1 0
16 95 1 0
18 97 1 0
10 89 1 1
15 94 1 6
17 96 1 1
19 98 1 6
20 99 1 0
12 90 1 1
13 91 1 0
13 92 1 0
14 93 1 0
1 76 1 0
1 77 1 0
1 78 1 0
M END
3D SDF for NP0038229 ((25R)-26-[(beta-D-glucopyranosyl)oxy]-2alpha-hydroxy-22alpha-methoxy-5alp+)
Mrv1652306202122583D
161169 0 0 0 0 999 V2000
-6.9605 0.4023 4.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9810 0.2785 3.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0295 -0.6446 2.6309 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2279 -2.0855 3.1505 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6215 -2.6685 2.8924 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9281 -4.0302 3.5567 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9229 -5.1102 3.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0803 -3.9312 5.0842 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8104 -3.7773 5.7105 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9201 -3.5351 7.1163 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5011 -2.2545 7.3604 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6116 -1.9664 8.7606 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3393 -0.6270 8.9402 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6664 -0.3762 10.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2173 -1.9288 9.4091 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3044 -1.6769 10.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5075 -3.2619 9.1693 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1704 -3.1782 9.6858 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4876 -3.5910 7.6796 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8997 -4.8886 7.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6900 -0.2423 2.9866 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3281 0.7989 2.0864 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8090 0.8880 1.8923 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6710 0.9433 0.3737 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2945 0.7190 -0.2613 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2551 1.7081 0.2855 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0899 1.5907 -0.4276 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9234 1.7374 -1.9443 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2805 1.7603 -2.6529 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1401 2.0288 -4.1557 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4680 1.9181 -4.6918 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6544 2.5668 -5.9492 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4404 1.6435 -7.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4390 0.6138 -7.1953 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0476 -0.6769 -6.4650 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8213 -1.1793 -7.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8794 1.0722 -6.8840 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2191 0.7365 -5.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5805 0.3340 -5.3601 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7112 -0.9721 -5.9192 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0284 -1.5185 -5.7789 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0716 -2.8719 -6.5041 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9338 -2.6934 -7.9171 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3602 -1.6752 -4.2946 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6847 -2.1848 -4.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2566 -0.3158 -3.5990 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5022 -0.5263 -2.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8906 0.3392 -3.8450 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9465 1.7008 -3.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4779 1.8862 -2.0479 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2346 2.5852 -2.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7028 2.8893 -0.8178 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6556 3.7720 -0.0129 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1642 4.0367 1.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0203 3.0924 0.0906 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9719 3.9599 0.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5431 2.7048 -1.2909 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7608 1.9472 -1.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9327 2.5892 -7.0663 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2678 3.1105 -6.9556 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0456 3.2497 -6.0073 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9287 4.6470 -6.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1489 1.0439 -4.8083 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8488 1.4349 -6.1501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1889 0.9834 -4.0583 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0518 0.6776 -2.5435 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4833 -0.7681 -2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4360 0.8468 -1.8134 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5718 -0.0516 -2.3711 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9074 0.1193 -1.6238 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7387 -0.0674 -0.1091 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3641 -1.5436 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9508 0.4281 0.7316 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0673 -0.5606 1.0799 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4023 -0.1090 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9554 0.6196 4.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3582 -0.4964 5.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6116 1.2376 4.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4637 -2.7324 2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0069 -2.0929 4.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3888 -1.9515 3.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7481 -2.7960 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9092 -4.3384 3.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9163 -4.9016 3.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2293 -6.0846 3.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8662 -5.1966 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7387 -3.0913 5.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5430 -4.8508 5.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5371 -4.3282 7.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2207 -2.7418 9.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7313 0.2032 8.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2696 -0.6224 8.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8771 -0.6149 10.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6183 -1.1180 8.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4079 -1.8743 11.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9944 -4.0639 9.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7130 -3.9719 9.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8395 -2.8809 7.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0027 -5.0815 6.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7320 1.7472 2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2869 0.0293 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4083 1.7925 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9908 1.9558 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9438 -0.2847 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6281 2.7349 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1018 1.5391 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5642 0.6346 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7574 2.3747 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4754 2.7295 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9091 2.5487 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 0.8308 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7850 3.0594 -4.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8993 3.3526 -6.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3906 0.4063 -8.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8980 -0.5124 -5.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8124 -1.4474 -6.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6048 -1.9846 -6.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5711 0.5688 -7.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2430 1.0347 -5.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7419 -0.8447 -6.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0117 -3.4032 -6.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2421 -3.5089 -6.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7391 -2.2493 -8.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6705 -2.3832 -3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8642 -2.0932 -3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0646 0.3407 -3.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7274 0.3571 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0966 -0.2065 -3.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3279 0.9227 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7504 3.4117 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4698 1.9593 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7757 4.7425 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8626 3.2011 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9572 2.2071 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4816 4.4247 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8109 3.6015 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3154 2.5122 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5883 2.8688 -8.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7621 2.7961 -7.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5217 3.2373 -5.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8515 4.9631 -6.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5894 0.0440 -4.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6441 1.2178 -6.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7153 1.9382 -4.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 0.2335 -4.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5501 -1.0793 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1613 -1.4887 -2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4833 -0.8933 -2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 1.8805 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2773 -1.1050 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7516 0.1873 -3.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6444 -0.5904 -2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2993 1.1218 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3430 -1.7660 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3843 -1.8214 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0797 -2.2309 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3498 1.3423 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8526 -1.5438 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6652 0.9080 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2187 -0.7733 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3481 -0.1141 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
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53 52 1 0 0 0 0
52 51 1 0 0 0 0
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30 29 1 0 0 0 0
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63 30 1 0 0 0 0
63 65 1 0 0 0 0
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53 54 1 0 0 0 0
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32 61 1 0 0 0 0
61 59 1 0 0 0 0
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59 37 1 0 0 0 0
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24103 1 6 0 0 0
30 31 1 0 0 0 0
34 33 1 0 0 0 0
28109 1 1 0 0 0
73 22 1 0 0 0 0
33 32 1 0 0 0 0
37 38 1 0 0 0 0
61 62 1 0 0 0 0
22 21 1 0 0 0 0
21 3 1 0 0 0 0
3 74 1 0 0 0 0
74 73 1 0 0 0 0
74 75 1 0 0 0 0
39 48 1 0 0 0 0
25104 1 6 0 0 0
32 31 1 0 0 0 0
73157 1 6 0 0 0
48 46 1 0 0 0 0
68149 1 1 0 0 0
35 36 1 0 0 0 0
63 64 1 0 0 0 0
46 44 1 0 0 0 0
44 41 1 0 0 0 0
41 40 1 0 0 0 0
40 39 1 0 0 0 0
44 45 1 0 0 0 0
48 49 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
10 19 1 0 0 0 0
19 17 1 0 0 0 0
17 15 1 0 0 0 0
15 12 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
15 16 1 0 0 0 0
19 20 1 0 0 0 0
5 6 1 0 0 0 0
12 13 1 0 0 0 0
6 8 1 0 0 0 0
13 14 1 0 0 0 0
3 2 1 1 0 0 0
10 9 1 0 0 0 0
8 9 1 0 0 0 0
6 7 1 0 0 0 0
6 83 1 6 0 0 0
2 1 1 0 0 0 0
55 56 1 0 0 0 0
41 42 1 0 0 0 0
46 47 1 0 0 0 0
59 60 1 0 0 0 0
34 35 1 0 0 0 0
17 18 1 0 0 0 0
47127 1 0 0 0 0
54133 1 0 0 0 0
56135 1 0 0 0 0
50129 1 1 0 0 0
53132 1 6 0 0 0
55134 1 1 0 0 0
57136 1 6 0 0 0
58137 1 0 0 0 0
52130 1 0 0 0 0
52131 1 0 0 0 0
45125 1 0 0 0 0
39119 1 6 0 0 0
44124 1 1 0 0 0
46126 1 6 0 0 0
48128 1 1 0 0 0
42121 1 0 0 0 0
42122 1 0 0 0 0
41120 1 6 0 0 0
43123 1 0 0 0 0
60139 1 0 0 0 0
32113 1 6 0 0 0
37118 1 6 0 0 0
59138 1 6 0 0 0
61140 1 1 0 0 0
62141 1 0 0 0 0
35115 1 0 0 0 0
35116 1 0 0 0 0
34114 1 6 0 0 0
36117 1 0 0 0 0
7 84 1 0 0 0 0
7 85 1 0 0 0 0
7 86 1 0 0 0 0
5 81 1 0 0 0 0
5 82 1 0 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
8 87 1 0 0 0 0
8 88 1 0 0 0 0
63142 1 6 0 0 0
30112 1 1 0 0 0
29110 1 0 0 0 0
29111 1 0 0 0 0
65144 1 0 0 0 0
65145 1 0 0 0 0
27107 1 0 0 0 0
27108 1 0 0 0 0
26105 1 0 0 0 0
26106 1 0 0 0 0
70152 1 0 0 0 0
70153 1 0 0 0 0
69150 1 0 0 0 0
69151 1 0 0 0 0
23101 1 0 0 0 0
23102 1 0 0 0 0
72154 1 0 0 0 0
72155 1 0 0 0 0
72156 1 0 0 0 0
67146 1 0 0 0 0
67147 1 0 0 0 0
67148 1 0 0 0 0
22100 1 1 0 0 0
74158 1 6 0 0 0
75159 1 0 0 0 0
75160 1 0 0 0 0
75161 1 0 0 0 0
64143 1 0 0 0 0
16 95 1 0 0 0 0
18 97 1 0 0 0 0
10 89 1 1 0 0 0
15 94 1 6 0 0 0
17 96 1 1 0 0 0
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13 91 1 0 0 0 0
13 92 1 0 0 0 0
14 93 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
M END
> <DATABASE_ID>
NP0038229
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(OC([H])([H])[H])O[C@@]3([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])C([H])([H])[C@@]6([H])C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H86O24/c1-20(18-67-45-41(64)37(60)35(58)30(15-52)70-45)8-11-51(66-5)21(2)33-29(75-51)13-25-23-7-6-22-12-28(26(55)14-50(22,4)24(23)9-10-49(25,33)3)69-47-42(65)39(62)43(32(17-54)72-47)73-48-44(38(61)36(59)31(16-53)71-48)74-46-40(63)34(57)27(56)19-68-46/h20-48,52-65H,6-19H2,1-5H3/t20-,21+,22+,23-,24+,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,41-,42-,43+,44-,45-,46+,47-,48+,49+,50+,51-/m1/s1
> <INCHI_KEY>
JRXOBENXPGUUEI-FBRDQOBYSA-N
> <FORMULA>
C51H86O24
> <MOLECULAR_WEIGHT>
1083.225
> <EXACT_MASS>
1082.550903649
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
114.63244212734287
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.10
> <JCHEM_LOGP>
-2.713603381
> <ALOGPS_LOGS>
-2.92
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.185289413168377
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751777136245206
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486744093698302
> <JCHEM_POLAR_SURFACE_AREA>
375.52000000000004
> <JCHEM_REFRACTIVITY>
252.72940000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.31e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0038229 ((25R)-26-[(beta-D-glucopyranosyl)oxy]-2alpha-hydroxy-22alpha-methoxy-5alp+)
RDKit 3D
161169 0 0 0 0 0 0 0 0999 V2000
-6.9605 0.4023 4.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9810 0.2785 3.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0295 -0.6446 2.6309 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2279 -2.0855 3.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6215 -2.6685 2.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9281 -4.0302 3.5567 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9229 -5.1102 3.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0803 -3.9312 5.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8104 -3.7773 5.7105 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9201 -3.5351 7.1163 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5011 -2.2545 7.3604 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6116 -1.9664 8.7606 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3393 -0.6270 8.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6664 -0.3762 10.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2173 -1.9288 9.4091 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3044 -1.6769 10.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5075 -3.2619 9.1693 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1704 -3.1782 9.6858 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3281 0.7989 2.0864 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8090 0.8880 1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0899 1.5907 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9234 1.7374 -1.9443 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2805 1.7603 -2.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1401 2.0288 -4.1557 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4680 1.9181 -4.6918 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6544 2.5668 -5.9492 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4404 1.6435 -7.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4390 0.6138 -7.1953 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0476 -0.6769 -6.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 -1.1793 -7.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8794 1.0722 -6.8840 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2191 0.7365 -5.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5805 0.3340 -5.3601 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7112 -0.9721 -5.9192 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0284 -1.5185 -5.7789 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0716 -2.8719 -6.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9338 -2.6934 -7.9171 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3602 -1.6752 -4.2946 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6847 -2.1848 -4.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2566 -0.3158 -3.5990 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5022 -0.5263 -2.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8906 0.3392 -3.8450 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9465 1.7008 -3.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4779 1.8862 -2.0479 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2346 2.5852 -2.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7028 2.8893 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6556 3.7720 -0.0129 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1642 4.0367 1.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0203 3.0924 0.0906 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9719 3.9599 0.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5431 2.7048 -1.2909 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7608 1.9472 -1.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9327 2.5892 -7.0663 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2678 3.1105 -6.9556 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0456 3.2497 -6.0073 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9287 4.6470 -6.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1489 1.0439 -4.8083 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8488 1.4349 -6.1501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1889 0.9834 -4.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0518 0.6776 -2.5435 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4833 -0.7681 -2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4360 0.8468 -1.8134 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5718 -0.0516 -2.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9074 0.1193 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7387 -0.0674 -0.1091 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3641 -1.5436 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9508 0.4281 0.7316 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0673 -0.5606 1.0799 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4023 -0.1090 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9554 0.6196 4.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3582 -0.4964 5.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6116 1.2376 4.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4637 -2.7324 2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0069 -2.0929 4.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3888 -1.9515 3.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7481 -2.7960 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9163 -4.9016 3.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2293 -6.0846 3.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8662 -5.1966 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7387 -3.0913 5.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5430 -4.8508 5.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5371 -4.3282 7.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2207 -2.7418 9.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7313 0.2032 8.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2696 -0.6224 8.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8771 -0.6149 10.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6183 -1.1180 8.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4079 -1.8743 11.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9944 -4.0639 9.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7130 -3.9719 9.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8395 -2.8809 7.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0027 -5.0815 6.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7320 1.7472 2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2869 0.0293 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4083 1.7925 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9908 1.9558 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9438 -0.2847 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6281 2.7349 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1018 1.5391 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5642 0.6346 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7574 2.3747 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4754 2.7295 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9091 2.5487 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 0.8308 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7850 3.0594 -4.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8993 3.3526 -6.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3906 0.4063 -8.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8980 -0.5124 -5.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8124 -1.4474 -6.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6048 -1.9846 -6.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5711 0.5688 -7.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2430 1.0347 -5.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7419 -0.8447 -6.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0117 -3.4032 -6.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2421 -3.5089 -6.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7391 -2.2493 -8.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6705 -2.3832 -3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8642 -2.0932 -3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0646 0.3407 -3.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7274 0.3571 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0966 -0.2065 -3.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3279 0.9227 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7504 3.4117 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4698 1.9593 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7757 4.7425 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8626 3.2011 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9572 2.2071 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4816 4.4247 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8109 3.6015 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3154 2.5122 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5883 2.8688 -8.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7621 2.7961 -7.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5217 3.2373 -5.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8515 4.9631 -6.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5894 0.0440 -4.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6441 1.2178 -6.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7153 1.9382 -4.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 0.2335 -4.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5501 -1.0793 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1613 -1.4887 -2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4833 -0.8933 -2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 1.8805 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2773 -1.1050 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7516 0.1873 -3.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6444 -0.5904 -2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2993 1.1218 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3430 -1.7660 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3843 -1.8214 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0797 -2.2309 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3498 1.3423 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8526 -1.5438 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6652 0.9080 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2187 -0.7733 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3481 -0.1141 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
57 58 1 0
39 38 1 0
42 43 1 0
50 49 1 0
50 57 1 0
57 55 1 0
55 53 1 0
53 52 1 0
52 51 1 0
51 50 1 0
30 29 1 0
66 68 1 0
28 27 1 0
27 26 1 0
26 25 1 0
68 25 1 0
29 28 1 0
66 65 1 0
66 28 1 0
68 69 1 0
25 24 1 0
71 70 1 0
70 69 1 0
63 30 1 0
63 65 1 0
71 24 1 0
53 54 1 0
24 23 1 0
23 22 1 0
71 73 1 0
32 61 1 0
61 59 1 0
71 72 1 6
59 37 1 0
66 67 1 6
37 34 1 0
24103 1 6
30 31 1 0
34 33 1 0
28109 1 1
73 22 1 0
33 32 1 0
37 38 1 0
61 62 1 0
22 21 1 0
21 3 1 0
3 74 1 0
74 73 1 0
74 75 1 0
39 48 1 0
25104 1 6
32 31 1 0
73157 1 6
48 46 1 0
68149 1 1
35 36 1 0
63 64 1 0
46 44 1 0
44 41 1 0
41 40 1 0
40 39 1 0
44 45 1 0
48 49 1 0
3 4 1 0
4 5 1 0
10 19 1 0
19 17 1 0
17 15 1 0
15 12 1 0
12 11 1 0
11 10 1 0
15 16 1 0
19 20 1 0
5 6 1 0
12 13 1 0
6 8 1 0
13 14 1 0
3 2 1 1
10 9 1 0
8 9 1 0
6 7 1 0
6 83 1 6
2 1 1 0
55 56 1 0
41 42 1 0
46 47 1 0
59 60 1 0
34 35 1 0
17 18 1 0
47127 1 0
54133 1 0
56135 1 0
50129 1 1
53132 1 6
55134 1 1
57136 1 6
58137 1 0
52130 1 0
52131 1 0
45125 1 0
39119 1 6
44124 1 1
46126 1 6
48128 1 1
42121 1 0
42122 1 0
41120 1 6
43123 1 0
60139 1 0
32113 1 6
37118 1 6
59138 1 6
61140 1 1
62141 1 0
35115 1 0
35116 1 0
34114 1 6
36117 1 0
7 84 1 0
7 85 1 0
7 86 1 0
5 81 1 0
5 82 1 0
4 79 1 0
4 80 1 0
8 87 1 0
8 88 1 0
63142 1 6
30112 1 1
29110 1 0
29111 1 0
65144 1 0
65145 1 0
27107 1 0
27108 1 0
26105 1 0
26106 1 0
70152 1 0
70153 1 0
69150 1 0
69151 1 0
23101 1 0
23102 1 0
72154 1 0
72155 1 0
72156 1 0
67146 1 0
67147 1 0
67148 1 0
22100 1 1
74158 1 6
75159 1 0
75160 1 0
75161 1 0
64143 1 0
16 95 1 0
18 97 1 0
10 89 1 1
15 94 1 6
17 96 1 1
19 98 1 6
20 99 1 0
12 90 1 1
13 91 1 0
13 92 1 0
14 93 1 0
1 76 1 0
1 77 1 0
1 78 1 0
M END
PDB for NP0038229 ((25R)-26-[(beta-D-glucopyranosyl)oxy]-2alpha-hydroxy-22alpha-methoxy-5alp+)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -6.960 0.402 4.586 0.00 0.00 C+0 HETATM 2 O UNK 0 -6.981 0.279 3.171 0.00 0.00 O+0 HETATM 3 C UNK 0 -6.029 -0.645 2.631 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.228 -2.086 3.151 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.622 -2.668 2.892 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.928 -4.030 3.557 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.923 -5.110 3.153 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.080 -3.931 5.084 0.00 0.00 C+0 HETATM 9 O UNK 0 -6.810 -3.777 5.710 0.00 0.00 O+0 HETATM 10 C UNK 0 -6.920 -3.535 7.116 0.00 0.00 C+0 HETATM 11 O UNK 0 -7.501 -2.255 7.360 0.00 0.00 O+0 HETATM 12 C UNK 0 -7.612 -1.966 8.761 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.339 -0.627 8.940 0.00 0.00 C+0 HETATM 14 O UNK 0 -8.666 -0.376 10.303 0.00 0.00 O+0 HETATM 15 C UNK 0 -6.217 -1.929 9.409 0.00 0.00 C+0 HETATM 16 O UNK 0 -6.304 -1.677 10.816 0.00 0.00 O+0 HETATM 17 C UNK 0 -5.508 -3.262 9.169 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.170 -3.178 9.686 0.00 0.00 O+0 HETATM 19 C UNK 0 -5.488 -3.591 7.680 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.900 -4.889 7.497 0.00 0.00 O+0 HETATM 21 O UNK 0 -4.690 -0.242 2.987 0.00 0.00 O+0 HETATM 22 C UNK 0 -4.328 0.799 2.086 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.809 0.888 1.892 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.671 0.943 0.374 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.295 0.719 -0.261 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.255 1.708 0.286 0.00 0.00 C+0 HETATM 27 C UNK 0 1.090 1.591 -0.428 0.00 0.00 C+0 HETATM 28 C UNK 0 0.923 1.737 -1.944 0.00 0.00 C+0 HETATM 29 C UNK 0 2.281 1.760 -2.653 0.00 0.00 C+0 HETATM 30 C UNK 0 2.140 2.029 -4.156 0.00 0.00 C+0 HETATM 31 O UNK 0 3.468 1.918 -4.692 0.00 0.00 O+0 HETATM 32 C UNK 0 3.654 2.567 -5.949 0.00 0.00 C+0 HETATM 33 O UNK 0 3.440 1.644 -7.022 0.00 0.00 O+0 HETATM 34 C UNK 0 4.439 0.614 -7.195 0.00 0.00 C+0 HETATM 35 C UNK 0 4.048 -0.677 -6.465 0.00 0.00 C+0 HETATM 36 O UNK 0 2.821 -1.179 -7.002 0.00 0.00 O+0 HETATM 37 C UNK 0 5.879 1.072 -6.884 0.00 0.00 C+0 HETATM 38 O UNK 0 6.219 0.737 -5.530 0.00 0.00 O+0 HETATM 39 C UNK 0 7.580 0.334 -5.360 0.00 0.00 C+0 HETATM 40 O UNK 0 7.711 -0.972 -5.919 0.00 0.00 O+0 HETATM 41 C UNK 0 9.028 -1.519 -5.779 0.00 0.00 C+0 HETATM 42 C UNK 0 9.072 -2.872 -6.504 0.00 0.00 C+0 HETATM 43 O UNK 0 8.934 -2.693 -7.917 0.00 0.00 O+0 HETATM 44 C UNK 0 9.360 -1.675 -4.295 0.00 0.00 C+0 HETATM 45 O UNK 0 10.685 -2.185 -4.117 0.00 0.00 O+0 HETATM 46 C UNK 0 9.257 -0.316 -3.599 0.00 0.00 C+0 HETATM 47 O UNK 0 9.502 -0.526 -2.197 0.00 0.00 O+0 HETATM 48 C UNK 0 7.891 0.339 -3.845 0.00 0.00 C+0 HETATM 49 O UNK 0 7.947 1.701 -3.385 0.00 0.00 O+0 HETATM 50 C UNK 0 7.478 1.886 -2.048 0.00 0.00 C+0 HETATM 51 O UNK 0 6.235 2.585 -2.102 0.00 0.00 O+0 HETATM 52 C UNK 0 5.703 2.889 -0.818 0.00 0.00 C+0 HETATM 53 C UNK 0 6.656 3.772 -0.013 0.00 0.00 C+0 HETATM 54 O UNK 0 6.164 4.037 1.304 0.00 0.00 O+0 HETATM 55 C UNK 0 8.020 3.092 0.091 0.00 0.00 C+0 HETATM 56 O UNK 0 8.972 3.960 0.726 0.00 0.00 O+0 HETATM 57 C UNK 0 8.543 2.705 -1.291 0.00 0.00 C+0 HETATM 58 O UNK 0 9.761 1.947 -1.125 0.00 0.00 O+0 HETATM 59 C UNK 0 5.933 2.589 -7.066 0.00 0.00 C+0 HETATM 60 O UNK 0 7.268 3.111 -6.956 0.00 0.00 O+0 HETATM 61 C UNK 0 5.046 3.250 -6.007 0.00 0.00 C+0 HETATM 62 O UNK 0 4.929 4.647 -6.354 0.00 0.00 O+0 HETATM 63 C UNK 0 1.149 1.044 -4.808 0.00 0.00 C+0 HETATM 64 O UNK 0 0.849 1.435 -6.150 0.00 0.00 O+0 HETATM 65 C UNK 0 -0.189 0.983 -4.058 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.052 0.678 -2.543 0.00 0.00 C+0 HETATM 67 C UNK 0 0.483 -0.768 -2.382 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.436 0.847 -1.813 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.572 -0.052 -2.371 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.907 0.119 -1.624 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.739 -0.067 -0.109 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.364 -1.544 0.188 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.951 0.428 0.732 0.00 0.00 C+0 HETATM 74 C UNK 0 -6.067 -0.561 1.080 0.00 0.00 C+0 HETATM 75 C UNK 0 -7.402 -0.109 0.484 0.00 0.00 C+0 HETATM 76 H UNK 0 -5.955 0.620 4.958 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.358 -0.496 5.064 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.612 1.238 4.859 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.464 -2.732 2.701 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.007 -2.093 4.221 0.00 0.00 H+0 HETATM 81 H UNK 0 -8.389 -1.952 3.208 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.748 -2.796 1.810 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.909 -4.338 3.169 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.916 -4.902 3.528 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.229 -6.085 3.548 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.866 -5.197 2.062 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.739 -3.091 5.335 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.543 -4.851 5.462 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.537 -4.328 7.559 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.221 -2.742 9.245 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.731 0.203 8.564 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.270 -0.622 8.362 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.877 -0.615 10.835 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.618 -1.118 8.975 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.408 -1.874 11.162 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.994 -4.064 9.738 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.713 -3.972 9.339 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.840 -2.881 7.150 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.003 -5.082 6.543 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.732 1.747 2.461 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.287 0.029 2.328 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.408 1.793 2.362 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.991 1.956 0.073 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.944 -0.285 -0.003 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.628 2.735 0.179 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.102 1.539 1.358 0.00 0.00 H+0 HETATM 107 H UNK 0 1.564 0.635 -0.178 0.00 0.00 H+0 HETATM 108 H UNK 0 1.757 2.375 -0.049 0.00 0.00 H+0 HETATM 109 H UNK 0 0.475 2.729 -2.112 0.00 0.00 H+0 HETATM 110 H UNK 0 2.909 2.549 -2.221 0.00 0.00 H+0 HETATM 111 H UNK 0 2.837 0.831 -2.481 0.00 0.00 H+0 HETATM 112 H UNK 0 1.785 3.059 -4.289 0.00 0.00 H+0 HETATM 113 H UNK 0 2.899 3.353 -6.070 0.00 0.00 H+0 HETATM 114 H UNK 0 4.391 0.406 -8.272 0.00 0.00 H+0 HETATM 115 H UNK 0 3.898 -0.512 -5.395 0.00 0.00 H+0 HETATM 116 H UNK 0 4.812 -1.447 -6.606 0.00 0.00 H+0 HETATM 117 H UNK 0 2.605 -1.985 -6.502 0.00 0.00 H+0 HETATM 118 H UNK 0 6.571 0.569 -7.571 0.00 0.00 H+0 HETATM 119 H UNK 0 8.243 1.035 -5.882 0.00 0.00 H+0 HETATM 120 H UNK 0 9.742 -0.845 -6.272 0.00 0.00 H+0 HETATM 121 H UNK 0 10.012 -3.403 -6.327 0.00 0.00 H+0 HETATM 122 H UNK 0 8.242 -3.509 -6.181 0.00 0.00 H+0 HETATM 123 H UNK 0 9.739 -2.249 -8.232 0.00 0.00 H+0 HETATM 124 H UNK 0 8.671 -2.383 -3.818 0.00 0.00 H+0 HETATM 125 H UNK 0 10.864 -2.093 -3.158 0.00 0.00 H+0 HETATM 126 H UNK 0 10.065 0.341 -3.948 0.00 0.00 H+0 HETATM 127 H UNK 0 9.727 0.357 -1.822 0.00 0.00 H+0 HETATM 128 H UNK 0 7.097 -0.207 -3.318 0.00 0.00 H+0 HETATM 129 H UNK 0 7.328 0.923 -1.544 0.00 0.00 H+0 HETATM 130 H UNK 0 4.750 3.412 -0.954 0.00 0.00 H+0 HETATM 131 H UNK 0 5.470 1.959 -0.284 0.00 0.00 H+0 HETATM 132 H UNK 0 6.776 4.742 -0.509 0.00 0.00 H+0 HETATM 133 H UNK 0 5.863 3.201 1.703 0.00 0.00 H+0 HETATM 134 H UNK 0 7.957 2.207 0.736 0.00 0.00 H+0 HETATM 135 H UNK 0 8.482 4.425 1.435 0.00 0.00 H+0 HETATM 136 H UNK 0 8.811 3.602 -1.863 0.00 0.00 H+0 HETATM 137 H UNK 0 10.315 2.512 -0.545 0.00 0.00 H+0 HETATM 138 H UNK 0 5.588 2.869 -8.070 0.00 0.00 H+0 HETATM 139 H UNK 0 7.762 2.796 -7.733 0.00 0.00 H+0 HETATM 140 H UNK 0 5.522 3.237 -5.020 0.00 0.00 H+0 HETATM 141 H UNK 0 5.851 4.963 -6.409 0.00 0.00 H+0 HETATM 142 H UNK 0 1.589 0.044 -4.862 0.00 0.00 H+0 HETATM 143 H UNK 0 1.644 1.218 -6.684 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.715 1.938 -4.198 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.821 0.234 -4.551 0.00 0.00 H+0 HETATM 146 H UNK 0 0.550 -1.079 -1.337 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.161 -1.489 -2.896 0.00 0.00 H+0 HETATM 148 H UNK 0 1.483 -0.893 -2.806 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.764 1.881 -2.009 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.277 -1.105 -2.341 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.752 0.187 -3.425 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.644 -0.590 -2.019 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.299 1.122 -1.839 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.343 -1.766 1.258 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.384 -1.821 -0.209 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.080 -2.231 -0.277 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.350 1.342 0.271 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.853 -1.544 0.654 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.665 0.908 0.795 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.219 -0.773 0.780 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.348 -0.114 -0.610 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 3 1 CONECT 3 21 74 4 2 CONECT 4 3 5 79 80 CONECT 5 4 6 81 82 CONECT 6 5 8 7 83 CONECT 7 6 84 85 86 CONECT 8 6 9 87 88 CONECT 9 10 8 CONECT 10 19 11 9 89 CONECT 11 12 10 CONECT 12 15 11 13 90 CONECT 13 12 14 91 92 CONECT 14 13 93 CONECT 15 17 12 16 94 CONECT 16 15 95 CONECT 17 19 15 18 96 CONECT 18 17 97 CONECT 19 10 17 20 98 CONECT 20 19 99 CONECT 21 22 3 CONECT 22 23 73 21 100 CONECT 23 24 22 101 102 CONECT 24 25 71 23 103 CONECT 25 26 68 24 104 CONECT 26 27 25 105 106 CONECT 27 28 26 107 108 CONECT 28 27 29 66 109 CONECT 29 30 28 110 111 CONECT 30 29 63 31 112 CONECT 31 30 32 CONECT 32 61 33 31 113 CONECT 33 34 32 CONECT 34 37 33 35 114 CONECT 35 36 34 115 116 CONECT 36 35 117 CONECT 37 59 34 38 118 CONECT 38 39 37 CONECT 39 38 48 40 119 CONECT 40 41 39 CONECT 41 44 40 42 120 CONECT 42 43 41 121 122 CONECT 43 42 123 CONECT 44 46 41 45 124 CONECT 45 44 125 CONECT 46 48 44 47 126 CONECT 47 46 127 CONECT 48 39 46 49 128 CONECT 49 50 48 CONECT 50 49 57 51 129 CONECT 51 52 50 CONECT 52 53 51 130 131 CONECT 53 55 52 54 132 CONECT 54 53 133 CONECT 55 57 53 56 134 CONECT 56 55 135 CONECT 57 58 50 55 136 CONECT 58 57 137 CONECT 59 61 37 60 138 CONECT 60 59 139 CONECT 61 32 59 62 140 CONECT 62 61 141 CONECT 63 30 65 64 142 CONECT 64 63 143 CONECT 65 66 63 144 145 CONECT 66 68 65 28 67 CONECT 67 66 146 147 148 CONECT 68 66 25 69 149 CONECT 69 68 70 150 151 CONECT 70 71 69 152 153 CONECT 71 70 24 73 72 CONECT 72 71 154 155 156 CONECT 73 71 22 74 157 CONECT 74 3 73 75 158 CONECT 75 74 159 160 161 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 4 CONECT 80 4 CONECT 81 5 CONECT 82 5 CONECT 83 6 CONECT 84 7 CONECT 85 7 CONECT 86 7 CONECT 87 8 CONECT 88 8 CONECT 89 10 CONECT 90 12 CONECT 91 13 CONECT 92 13 CONECT 93 14 CONECT 94 15 CONECT 95 16 CONECT 96 17 CONECT 97 18 CONECT 98 19 CONECT 99 20 CONECT 100 22 CONECT 101 23 CONECT 102 23 CONECT 103 24 CONECT 104 25 CONECT 105 26 CONECT 106 26 CONECT 107 27 CONECT 108 27 CONECT 109 28 CONECT 110 29 CONECT 111 29 CONECT 112 30 CONECT 113 32 CONECT 114 34 CONECT 115 35 CONECT 116 35 CONECT 117 36 CONECT 118 37 CONECT 119 39 CONECT 120 41 CONECT 121 42 CONECT 122 42 CONECT 123 43 CONECT 124 44 CONECT 125 45 CONECT 126 46 CONECT 127 47 CONECT 128 48 CONECT 129 50 CONECT 130 52 CONECT 131 52 CONECT 132 53 CONECT 133 54 CONECT 134 55 CONECT 135 56 CONECT 136 57 CONECT 137 58 CONECT 138 59 CONECT 139 60 CONECT 140 61 CONECT 141 62 CONECT 142 63 CONECT 143 64 CONECT 144 65 CONECT 145 65 CONECT 146 67 CONECT 147 67 CONECT 148 67 CONECT 149 68 CONECT 150 69 CONECT 151 69 CONECT 152 70 CONECT 153 70 CONECT 154 72 CONECT 155 72 CONECT 156 72 CONECT 157 73 CONECT 158 74 CONECT 159 75 CONECT 160 75 CONECT 161 75 MASTER 0 0 0 0 0 0 0 0 161 0 338 0 END 3D PDB for NP0038229 ((25R)-26-[(beta-D-glucopyranosyl)oxy]-2alpha-hydroxy-22alpha-methoxy-5alp+)SMILES for NP0038229 ((25R)-26-[(beta-D-glucopyranosyl)oxy]-2alpha-hydroxy-22alpha-methoxy-5alp+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(OC([H])([H])[H])O[C@@]3([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])C([H])([H])[C@@]6([H])C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0038229 ((25R)-26-[(beta-D-glucopyranosyl)oxy]-2alpha-hydroxy-22alpha-methoxy-5alp+)InChI=1S/C51H86O24/c1-20(18-67-45-41(64)37(60)35(58)30(15-52)70-45)8-11-51(66-5)21(2)33-29(75-51)13-25-23-7-6-22-12-28(26(55)14-50(22,4)24(23)9-10-49(25,33)3)69-47-42(65)39(62)43(32(17-54)72-47)73-48-44(38(61)36(59)31(16-53)71-48)74-46-40(63)34(57)27(56)19-68-46/h20-48,52-65H,6-19H2,1-5H3/t20-,21+,22+,23-,24+,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,41-,42-,43+,44-,45-,46+,47-,48+,49+,50+,51-/m1/s1 Structure for NP0038229 ((25R)-26-[(beta-D-glucopyranosyl)oxy]-2alpha-hydroxy-22alpha-methoxy-5alp+)
3D Structure for NP0038229 ((25R)-26-[(beta-D-glucopyranosyl)oxy]-2alpha-hydroxy-22alpha-methoxy-5alp+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H86O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1083.2250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1082.55090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(OC([H])([H])[H])O[C@@]3([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])C([H])([H])[C@@]6([H])C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H86O24/c1-20(18-67-45-41(64)37(60)35(58)30(15-52)70-45)8-11-51(66-5)21(2)33-29(75-51)13-25-23-7-6-22-12-28(26(55)14-50(22,4)24(23)9-10-49(25,33)3)69-47-42(65)39(62)43(32(17-54)72-47)73-48-44(38(61)36(59)31(16-53)71-48)74-46-40(63)34(57)27(56)19-68-46/h20-48,52-65H,6-19H2,1-5H3/t20-,21+,22+,23-,24+,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,41-,42-,43+,44-,45-,46+,47-,48+,49+,50+,51-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JRXOBENXPGUUEI-FBRDQOBYSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44139621 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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