Showing NP-Card for (25R)-26-[(O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)oxy]-22alp+ (NP0034652)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 18:19:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:05:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0034652 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (25R)-26-[(O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)oxy]-22alp+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (22R,25R)-3beta-[4-O-[2-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]-beta-D-galactopyranosyloxy]-22-methoxy-26-[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyloxy]-16beta,22-epoxy-5beta-cholestane 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-[(O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)oxy]-22alp+ is found in Agave utahensis. (25R)-26-[(O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)oxy]-22alp+ was first documented in 2009 (Yokosuka, A., et al.). Based on a literature review very few articles have been published on (22R,25R)-3beta-[4-O-[2-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]-beta-D-galactopyranosyloxy]-22-methoxy-26-[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyloxy]-16beta,22-epoxy-5beta-cholestane. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0034652 ((25R)-26-[(O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)oxy]-22alp+)
Mrv1652306202120193D
185194 0 0 0 0 999 V2000
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M END
3D MOL for NP0034652 ((25R)-26-[(O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)oxy]-22alp+)
RDKit 3D
185194 0 0 0 0 0 0 0 0999 V2000
-5.6915 9.5550 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
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33 32 1 0
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78 39 1 0
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15 24 1 0
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24 25 1 0
35125 1 6
24 22 1 0
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3 2 1 6
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2 1 1 0
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7 96 1 0
7 97 1 0
7 98 1 0
1 88 1 0
1 89 1 0
1 90 1 0
M END
3D SDF for NP0034652 ((25R)-26-[(O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)oxy]-22alp+)
Mrv1652306202120193D
185194 0 0 0 0 999 V2000
-5.6915 9.5550 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8689 8.6304 -1.6446 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4610 -0.7464 0.3683 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.9701 2.9951 5.0065 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0359 2.0969 4.3725 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.4148 -0.2865 4.2312 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.1210 -1.3533 2.9377 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9844 -1.1259 1.6917 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9886 -0.1464 1.9767 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 -2.6644 2.8231 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.0192 -3.7340 -1.1938 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.1989 -5.0519 0.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1683 -6.0315 1.1223 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4075 -6.7392 1.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5061 -7.7636 2.0784 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9169 -8.3609 1.9940 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0698 -9.4418 2.9113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4258 -8.8339 1.8530 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4093 -9.8328 2.8795 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0520 -8.1658 1.8426 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.0047 -6.9999 0.8570 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.4537 -2.7965 4.0870 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6375 -3.9794 4.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5599 -1.5681 4.2404 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8105 -1.6911 5.4646 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4162 2.6557 3.0110 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2514 2.5690 2.0311 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8831 3.0827 2.5849 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.3227 4.1576 1.5568 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.7479 7.0251 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0545 6.1647 -3.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1258 7.4591 -2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5867 5.6938 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2110 5.5225 -4.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3645 3.3447 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9797 3.8262 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9676 1.6877 -3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5035 0.1707 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8845 1.4085 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3151 1.1794 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7787 0.1111 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4434 -3.8766 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1465 -2.3500 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4102 -3.8125 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4399 -4.9704 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3787 -1.6267 2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5448 -2.7859 4.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2039 -1.1882 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3753 0.1031 3.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0080 1.1587 -3.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1374 -0.9958 -4.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5841 -0.0119 -4.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5860 0.8746 -6.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6119 2.8974 -4.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7345 3.1481 -5.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6062 8.6608 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7708 7.9844 2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0081 6.7305 2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3827 6.6801 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4618 4.5955 2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6503 6.2171 4.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4613 6.9080 2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4081 5.6135 4.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1677 5.4106 3.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.6002 4.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4798 3.7546 5.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3797 2.3990 5.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9073 2.0680 5.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0352 -0.2382 5.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7695 -1.3777 3.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5002 -2.0444 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3825 -0.7506 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4294 0.0355 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0038 -3.5167 2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2129 -4.6127 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5481 -4.5626 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0734 -4.3346 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3139 -3.4817 -2.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5254 -1.5838 -1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5210 -1.6850 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3224 -1.3148 -2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1873 -3.3821 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0608 -1.8751 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0666 -3.3485 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0296 -5.5389 2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3864 -7.3272 3.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6627 -7.5912 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1233 -8.7270 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0128 -9.6921 2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5851 -9.3506 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3505 -10.0398 3.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2079 -7.8171 2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7592 -9.9107 2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0361 -7.3679 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9266 -7.0971 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0999 -2.8960 4.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9714 -3.8287 4.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8152 -1.5403 3.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3490 -0.8317 5.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2689 2.1174 2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7472 3.6961 3.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1550 1.5279 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5494 3.1202 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1167 2.2168 2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1686 1.2113 3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0893 1.2649 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1777 4.7741 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9836 2.7701 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5711 3.0277 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3322 4.0396 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0958 5.2060 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5377 3.9528 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8105 3.7421 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9297 5.0575 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5305 7.1002 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8879 5.4961 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0896 7.0229 -3.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8373 8.0657 -3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4527 6.4032 -3.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
48 45 1 0 0 0 0
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72 73 1 0 0 0 0
74 75 1 0 0 0 0
22 20 1 0 0 0 0
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26 12 1 0 0 0 0
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32 3 1 0 0 0 0
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86 85 1 0 0 0 0
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3 86 1 0 0 0 0
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63 62 1 0 0 0 0
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82 81 1 0 0 0 0
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85 83 1 0 0 0 0
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41 42 1 0 0 0 0
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39131 1 1 0 0 0
36126 1 1 0 0 0
83 84 1 1 0 0 0
64 65 1 0 0 0 0
80173 1 6 0 0 0
18 19 1 0 0 0 0
86 87 1 0 0 0 0
70 71 1 0 0 0 0
33122 1 6 0 0 0
15 24 1 0 0 0 0
85181 1 6 0 0 0
24 25 1 0 0 0 0
35125 1 6 0 0 0
24 22 1 0 0 0 0
59 60 1 0 0 0 0
43 74 1 0 0 0 0
6 7 1 0 0 0 0
8 9 1 0 0 0 0
74 72 1 0 0 0 0
3 2 1 6 0 0 0
72 48 1 0 0 0 0
2 1 1 0 0 0 0
61 60 1 0 0 0 0
17 18 1 0 0 0 0
15 14 1 0 0 0 0
63 64 1 0 0 0 0
12 13 1 0 0 0 0
10 9 1 0 0 0 0
43 42 1 0 0 0 0
45 46 1 0 0 0 0
52 53 1 0 0 0 0
50 49 1 0 0 0 0
15105 1 1 0 0 0
20110 1 6 0 0 0
21111 1 0 0 0 0
22112 1 1 0 0 0
23113 1 0 0 0 0
24114 1 6 0 0 0
18107 1 0 0 0 0
18108 1 0 0 0 0
17106 1 6 0 0 0
19109 1 0 0 0 0
25115 1 0 0 0 0
61151 1 1 0 0 0
66156 1 6 0 0 0
67157 1 0 0 0 0
68158 1 1 0 0 0
69159 1 0 0 0 0
70160 1 6 0 0 0
64153 1 0 0 0 0
64154 1 0 0 0 0
63152 1 1 0 0 0
65155 1 0 0 0 0
71161 1 0 0 0 0
10101 1 1 0 0 0
26116 1 6 0 0 0
27117 1 0 0 0 0
28118 1 6 0 0 0
29119 1 0 0 0 0
30120 1 6 0 0 0
13103 1 0 0 0 0
13104 1 0 0 0 0
12102 1 1 0 0 0
31121 1 0 0 0 0
4 91 1 0 0 0 0
4 92 1 0 0 0 0
5 93 1 0 0 0 0
5 94 1 0 0 0 0
6 95 1 1 0 0 0
8 99 1 0 0 0 0
8100 1 0 0 0 0
43135 1 1 0 0 0
48140 1 6 0 0 0
72162 1 1 0 0 0
73163 1 0 0 0 0
74164 1 6 0 0 0
75165 1 0 0 0 0
46137 1 0 0 0 0
46138 1 0 0 0 0
45136 1 1 0 0 0
47139 1 0 0 0 0
50141 1 1 0 0 0
55146 1 1 0 0 0
56147 1 0 0 0 0
57148 1 6 0 0 0
58149 1 0 0 0 0
59150 1 1 0 0 0
53143 1 0 0 0 0
53144 1 0 0 0 0
52142 1 6 0 0 0
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86182 1 6 0 0 0
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76167 1 0 0 0 0
41134 1 1 0 0 0
40132 1 0 0 0 0
40133 1 0 0 0 0
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38130 1 0 0 0 0
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37128 1 0 0 0 0
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7 97 1 0 0 0 0
7 98 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
M END
> <DATABASE_ID>
NP0034652
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(OC([H])([H])[H])O[C@@]4([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])C([H])([H])[C@]7([H])C([H])([H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C([H])([H])C([H])([H])[C@]7(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])[C@]3([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H98O29/c1-22(20-77-51-46(73)42(69)39(66)34(84-51)21-78-52-45(72)40(67)36(63)30(16-59)80-52)8-13-58(76-5)23(2)35-29(87-58)15-28-26-7-6-24-14-25(9-11-56(24,3)27(26)10-12-57(28,35)4)79-53-48(75)44(71)49(33(19-62)83-53)85-55-50(43(70)38(65)32(18-61)82-55)86-54-47(74)41(68)37(64)31(17-60)81-54/h22-55,59-75H,6-21H2,1-5H3/t22-,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-,52-,53-,54+,55+,56+,57+,58-/m1/s1
> <INCHI_KEY>
WZAGOYPSKKIZQK-LMCABSRUSA-N
> <FORMULA>
C58H98O29
> <MOLECULAR_WEIGHT>
1259.393
> <EXACT_MASS>
1258.619377136
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
185
> <JCHEM_AVERAGE_POLARIZABILITY>
130.52560992269915
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <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,16S,18R)-16-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.99
> <JCHEM_LOGP>
-4.039870361666666
> <ALOGPS_LOGS>
-2.88
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.085117238918127
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.675670947305917
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678619064152066
> <JCHEM_POLAR_SURFACE_AREA>
454.67000000000013
> <JCHEM_REFRACTIVITY>
289.74370000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.65e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0034652 ((25R)-26-[(O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)oxy]-22alp+)
RDKit 3D
185194 0 0 0 0 0 0 0 0999 V2000
-5.6915 9.5550 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8689 8.6304 -1.6446 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7321 7.3531 -1.0151 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0574 6.5623 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7628 6.4619 -2.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9510 5.4763 -2.3311 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7970 5.6844 -3.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4932 4.0091 -2.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6222 3.7154 -3.3308 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1190 2.3773 -3.2887 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2066 2.2149 -2.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6759 0.8813 -2.1342 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7792 0.7901 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4234 -0.5684 -0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 -0.7464 0.3683 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6431 -1.8762 0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2095 -3.1624 0.3298 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4749 -3.4740 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2330 -3.3167 -1.8833 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4585 -3.3051 1.8466 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4567 -4.1261 2.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4126 -1.9469 2.5581 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0215 -2.0540 3.8565 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1533 -0.8992 1.7384 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0034652 ((25R)-26-[(O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)oxy]-22alp+)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 -5.691 9.555 -0.948 0.00 0.00 C+0 HETATM 2 O UNK 0 -4.869 8.630 -1.645 0.00 0.00 O+0 HETATM 3 C UNK 0 -4.732 7.353 -1.015 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.057 6.562 -0.989 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.763 6.462 -2.345 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.951 5.476 -2.331 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.797 5.684 -3.593 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.493 4.009 -2.240 0.00 0.00 C+0 HETATM 9 O UNK 0 -6.622 3.715 -3.331 0.00 0.00 O+0 HETATM 10 C UNK 0 -6.119 2.377 -3.289 0.00 0.00 C+0 HETATM 11 O UNK 0 -5.207 2.215 -2.206 0.00 0.00 O+0 HETATM 12 C UNK 0 -4.676 0.881 -2.134 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.779 0.790 -0.889 0.00 0.00 C+0 HETATM 14 O UNK 0 -3.423 -0.568 -0.664 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.461 -0.746 0.368 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.643 -1.876 0.025 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.209 -3.162 0.330 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.475 -3.474 -0.490 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.233 -3.317 -1.883 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.458 -3.305 1.847 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.457 -4.126 2.471 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.413 -1.947 2.558 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.022 -2.054 3.857 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.153 -0.899 1.738 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.182 0.348 2.449 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.901 0.527 -3.422 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.458 -0.833 -3.432 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.795 0.750 -4.645 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.016 0.558 -5.838 0.00 0.00 O+0 HETATM 30 C UNK 0 -5.399 2.148 -4.628 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.301 2.280 -5.739 0.00 0.00 O+0 HETATM 32 O UNK 0 -4.298 7.513 0.350 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.878 7.623 0.326 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.259 7.153 1.650 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.236 6.113 1.198 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.650 5.157 2.241 0.00 0.00 C+0 HETATM 37 C UNK 0 0.079 5.955 3.340 0.00 0.00 C+0 HETATM 38 C UNK 0 1.250 5.206 3.978 0.00 0.00 C+0 HETATM 39 C UNK 0 0.988 3.695 4.030 0.00 0.00 C+0 HETATM 40 C UNK 0 1.970 2.995 5.006 0.00 0.00 C+0 HETATM 41 C UNK 0 3.036 2.097 4.372 0.00 0.00 C+0 HETATM 42 O UNK 0 2.470 0.788 4.282 0.00 0.00 O+0 HETATM 43 C UNK 0 3.415 -0.287 4.231 0.00 0.00 C+0 HETATM 44 O UNK 0 4.231 -0.226 3.073 0.00 0.00 O+0 HETATM 45 C UNK 0 5.121 -1.353 2.938 0.00 0.00 C+0 HETATM 46 C UNK 0 5.984 -1.126 1.692 0.00 0.00 C+0 HETATM 47 O UNK 0 6.989 -0.146 1.977 0.00 0.00 O+0 HETATM 48 C UNK 0 4.319 -2.664 2.823 0.00 0.00 C+0 HETATM 49 O UNK 0 3.480 -2.577 1.661 0.00 0.00 O+0 HETATM 50 C UNK 0 3.178 -3.847 1.077 0.00 0.00 C+0 HETATM 51 O UNK 0 4.212 -4.191 0.153 0.00 0.00 O+0 HETATM 52 C UNK 0 4.019 -3.734 -1.194 0.00 0.00 C+0 HETATM 53 C UNK 0 5.397 -3.516 -1.842 0.00 0.00 C+0 HETATM 54 O UNK 0 6.020 -2.302 -1.415 0.00 0.00 O+0 HETATM 55 C UNK 0 3.124 -2.497 -1.267 0.00 0.00 C+0 HETATM 56 O UNK 0 3.049 -1.971 -2.599 0.00 0.00 O+0 HETATM 57 C UNK 0 1.719 -2.876 -0.786 0.00 0.00 C+0 HETATM 58 O UNK 0 1.005 -1.646 -0.576 0.00 0.00 O+0 HETATM 59 C UNK 0 1.747 -3.774 0.474 0.00 0.00 C+0 HETATM 60 O UNK 0 1.199 -5.052 0.080 0.00 0.00 O+0 HETATM 61 C UNK 0 1.168 -6.032 1.122 0.00 0.00 C+0 HETATM 62 O UNK 0 2.408 -6.739 1.089 0.00 0.00 O+0 HETATM 63 C UNK 0 2.506 -7.764 2.078 0.00 0.00 C+0 HETATM 64 C UNK 0 3.917 -8.361 1.994 0.00 0.00 C+0 HETATM 65 O UNK 0 4.070 -9.442 2.911 0.00 0.00 O+0 HETATM 66 C UNK 0 1.426 -8.834 1.853 0.00 0.00 C+0 HETATM 67 O UNK 0 1.409 -9.833 2.880 0.00 0.00 O+0 HETATM 68 C UNK 0 0.052 -8.166 1.843 0.00 0.00 C+0 HETATM 69 O UNK 0 -0.966 -9.121 1.498 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.005 -7.000 0.857 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.291 -6.359 1.013 0.00 0.00 O+0 HETATM 72 C UNK 0 3.454 -2.797 4.087 0.00 0.00 C+0 HETATM 73 O UNK 0 2.638 -3.979 4.066 0.00 0.00 O+0 HETATM 74 C UNK 0 2.560 -1.568 4.240 0.00 0.00 C+0 HETATM 75 O UNK 0 1.811 -1.691 5.465 0.00 0.00 O+0 HETATM 76 C UNK 0 3.416 2.656 3.011 0.00 0.00 C+0 HETATM 77 C UNK 0 2.251 2.569 2.031 0.00 0.00 C+0 HETATM 78 C UNK 0 0.883 3.083 2.585 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.091 1.878 2.692 0.00 0.00 C+0 HETATM 80 C UNK 0 0.323 4.158 1.557 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.237 3.539 0.244 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.884 4.561 -0.705 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.941 5.406 0.022 0.00 0.00 C+0 HETATM 84 C UNK 0 -3.116 4.499 0.471 0.00 0.00 C+0 HETATM 85 C UNK 0 -2.404 6.662 -0.771 0.00 0.00 C+0 HETATM 86 C UNK 0 -3.599 6.545 -1.718 0.00 0.00 C+0 HETATM 87 C UNK 0 -3.229 7.043 -3.118 0.00 0.00 C+0 HETATM 88 H UNK 0 -5.296 9.765 0.050 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.724 9.203 -0.880 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.694 10.492 -1.512 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.748 7.025 -0.272 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.860 5.568 -0.574 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.054 6.165 -3.124 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.126 7.459 -2.623 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.587 5.694 -1.464 0.00 0.00 H+0 HETATM 96 H UNK 0 -8.211 5.523 -4.504 0.00 0.00 H+0 HETATM 97 H UNK 0 -9.196 6.704 -3.627 0.00 0.00 H+0 HETATM 98 H UNK 0 -9.648 4.995 -3.609 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.364 3.345 -2.284 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.980 3.826 -1.290 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.968 1.688 -3.186 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.503 0.171 -2.003 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.885 1.409 -1.032 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.315 1.179 -0.016 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.779 0.111 0.381 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.443 -3.877 0.010 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.776 -4.514 -0.323 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.325 -2.844 -0.214 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.147 -2.350 -2.050 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.410 -3.813 2.044 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.440 -4.970 1.964 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.379 -1.627 2.742 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.545 -2.786 4.298 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.204 -1.188 1.615 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.375 0.103 3.377 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.008 1.159 -3.509 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.137 -0.996 -4.343 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.584 -0.012 -4.684 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.586 0.875 -6.568 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.612 2.897 -4.776 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.734 3.148 -5.610 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.606 8.661 0.101 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.771 7.984 2.169 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.008 6.731 2.328 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.383 6.680 0.788 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.462 4.596 2.719 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.650 6.217 4.117 0.00 0.00 H+0 HETATM 128 H UNK 0 0.461 6.908 2.954 0.00 0.00 H+0 HETATM 129 H UNK 0 1.408 5.614 4.984 0.00 0.00 H+0 HETATM 130 H UNK 0 2.168 5.411 3.415 0.00 0.00 H+0 HETATM 131 H UNK 0 0.000 3.600 4.507 0.00 0.00 H+0 HETATM 132 H UNK 0 2.480 3.755 5.613 0.00 0.00 H+0 HETATM 133 H UNK 0 1.380 2.399 5.716 0.00 0.00 H+0 HETATM 134 H UNK 0 3.907 2.068 5.038 0.00 0.00 H+0 HETATM 135 H UNK 0 4.035 -0.238 5.135 0.00 0.00 H+0 HETATM 136 H UNK 0 5.769 -1.378 3.823 0.00 0.00 H+0 HETATM 137 H UNK 0 6.500 -2.044 1.396 0.00 0.00 H+0 HETATM 138 H UNK 0 5.383 -0.751 0.858 0.00 0.00 H+0 HETATM 139 H UNK 0 7.429 0.036 1.128 0.00 0.00 H+0 HETATM 140 H UNK 0 5.004 -3.517 2.730 0.00 0.00 H+0 HETATM 141 H UNK 0 3.213 -4.613 1.851 0.00 0.00 H+0 HETATM 142 H UNK 0 3.548 -4.563 -1.739 0.00 0.00 H+0 HETATM 143 H UNK 0 6.073 -4.335 -1.577 0.00 0.00 H+0 HETATM 144 H UNK 0 5.314 -3.482 -2.933 0.00 0.00 H+0 HETATM 145 H UNK 0 5.525 -1.584 -1.853 0.00 0.00 H+0 HETATM 146 H UNK 0 3.521 -1.685 -0.648 0.00 0.00 H+0 HETATM 147 H UNK 0 2.322 -1.315 -2.564 0.00 0.00 H+0 HETATM 148 H UNK 0 1.187 -3.382 -1.602 0.00 0.00 H+0 HETATM 149 H UNK 0 0.061 -1.875 -0.440 0.00 0.00 H+0 HETATM 150 H UNK 0 1.067 -3.349 1.223 0.00 0.00 H+0 HETATM 151 H UNK 0 1.030 -5.539 2.093 0.00 0.00 H+0 HETATM 152 H UNK 0 2.386 -7.327 3.079 0.00 0.00 H+0 HETATM 153 H UNK 0 4.663 -7.591 2.222 0.00 0.00 H+0 HETATM 154 H UNK 0 4.123 -8.727 0.982 0.00 0.00 H+0 HETATM 155 H UNK 0 5.013 -9.692 2.885 0.00 0.00 H+0 HETATM 156 H UNK 0 1.585 -9.351 0.899 0.00 0.00 H+0 HETATM 157 H UNK 0 2.350 -10.040 3.079 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.208 -7.817 2.851 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.759 -9.911 2.040 0.00 0.00 H+0 HETATM 160 H UNK 0 0.036 -7.368 -0.176 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.927 -7.097 0.882 0.00 0.00 H+0 HETATM 162 H UNK 0 4.100 -2.896 4.968 0.00 0.00 H+0 HETATM 163 H UNK 0 1.971 -3.829 4.770 0.00 0.00 H+0 HETATM 164 H UNK 0 1.815 -1.540 3.435 0.00 0.00 H+0 HETATM 165 H UNK 0 1.349 -0.832 5.554 0.00 0.00 H+0 HETATM 166 H UNK 0 4.269 2.117 2.587 0.00 0.00 H+0 HETATM 167 H UNK 0 3.747 3.696 3.113 0.00 0.00 H+0 HETATM 168 H UNK 0 2.155 1.528 1.696 0.00 0.00 H+0 HETATM 169 H UNK 0 2.549 3.120 1.131 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.117 2.217 2.869 0.00 0.00 H+0 HETATM 171 H UNK 0 0.169 1.211 3.519 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.089 1.265 1.785 0.00 0.00 H+0 HETATM 173 H UNK 0 1.178 4.774 1.236 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.984 2.770 0.464 0.00 0.00 H+0 HETATM 175 H UNK 0 0.571 3.028 -0.293 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.332 4.040 -1.560 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.096 5.206 -1.115 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.538 3.953 -0.379 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.811 3.742 1.199 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.930 5.058 0.939 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.531 7.100 -1.273 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.888 5.496 -1.830 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.090 7.023 -3.792 0.00 0.00 H+0 HETATM 184 H UNK 0 -2.837 8.066 -3.096 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.453 6.403 -3.553 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 3 1 CONECT 3 32 86 4 2 CONECT 4 3 5 91 92 CONECT 5 4 6 93 94 CONECT 6 5 8 7 95 CONECT 7 6 96 97 98 CONECT 8 6 9 99 100 CONECT 9 8 10 CONECT 10 30 11 9 101 CONECT 11 12 10 CONECT 12 26 11 13 102 CONECT 13 14 12 103 104 CONECT 14 13 15 CONECT 15 16 24 14 105 CONECT 16 17 15 CONECT 17 20 16 18 106 CONECT 18 19 17 107 108 CONECT 19 18 109 CONECT 20 22 17 21 110 CONECT 21 20 111 CONECT 22 20 23 24 112 CONECT 23 22 113 CONECT 24 15 25 22 114 CONECT 25 24 115 CONECT 26 28 12 27 116 CONECT 27 26 117 CONECT 28 30 26 29 118 CONECT 29 28 119 CONECT 30 10 28 31 120 CONECT 31 30 121 CONECT 32 3 33 CONECT 33 85 32 34 122 CONECT 34 33 35 123 124 CONECT 35 36 83 34 125 CONECT 36 37 80 35 126 CONECT 37 38 36 127 128 CONECT 38 39 37 129 130 CONECT 39 40 78 38 131 CONECT 40 41 39 132 133 CONECT 41 76 40 42 134 CONECT 42 41 43 CONECT 43 44 74 42 135 CONECT 44 45 43 CONECT 45 48 44 46 136 CONECT 46 47 45 137 138 CONECT 47 46 139 CONECT 48 45 49 72 140 CONECT 49 48 50 CONECT 50 59 51 49 141 CONECT 51 52 50 CONECT 52 55 51 53 142 CONECT 53 54 52 143 144 CONECT 54 53 145 CONECT 55 57 52 56 146 CONECT 56 55 147 CONECT 57 59 55 58 148 CONECT 58 57 149 CONECT 59 50 57 60 150 CONECT 60 59 61 CONECT 61 70 62 60 151 CONECT 62 63 61 CONECT 63 66 62 64 152 CONECT 64 65 63 153 154 CONECT 65 64 155 CONECT 66 68 63 67 156 CONECT 67 66 157 CONECT 68 70 66 69 158 CONECT 69 68 159 CONECT 70 61 68 71 160 CONECT 71 70 161 CONECT 72 73 74 48 162 CONECT 73 72 163 CONECT 74 75 43 72 164 CONECT 75 74 165 CONECT 76 41 77 166 167 CONECT 77 76 78 168 169 CONECT 78 77 39 80 79 CONECT 79 78 170 171 172 CONECT 80 78 36 81 173 CONECT 81 80 82 174 175 CONECT 82 83 81 176 177 CONECT 83 82 35 85 84 CONECT 84 83 178 179 180 CONECT 85 86 33 83 181 CONECT 86 85 3 87 182 CONECT 87 86 183 184 185 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 4 CONECT 92 4 CONECT 93 5 CONECT 94 5 CONECT 95 6 CONECT 96 7 CONECT 97 7 CONECT 98 7 CONECT 99 8 CONECT 100 8 CONECT 101 10 CONECT 102 12 CONECT 103 13 CONECT 104 13 CONECT 105 15 CONECT 106 17 CONECT 107 18 CONECT 108 18 CONECT 109 19 CONECT 110 20 CONECT 111 21 CONECT 112 22 CONECT 113 23 CONECT 114 24 CONECT 115 25 CONECT 116 26 CONECT 117 27 CONECT 118 28 CONECT 119 29 CONECT 120 30 CONECT 121 31 CONECT 122 33 CONECT 123 34 CONECT 124 34 CONECT 125 35 CONECT 126 36 CONECT 127 37 CONECT 128 37 CONECT 129 38 CONECT 130 38 CONECT 131 39 CONECT 132 40 CONECT 133 40 CONECT 134 41 CONECT 135 43 CONECT 136 45 CONECT 137 46 CONECT 138 46 CONECT 139 47 CONECT 140 48 CONECT 141 50 CONECT 142 52 CONECT 143 53 CONECT 144 53 CONECT 145 54 CONECT 146 55 CONECT 147 56 CONECT 148 57 CONECT 149 58 CONECT 150 59 CONECT 151 61 CONECT 152 63 CONECT 153 64 CONECT 154 64 CONECT 155 65 CONECT 156 66 CONECT 157 67 CONECT 158 68 CONECT 159 69 CONECT 160 70 CONECT 161 71 CONECT 162 72 CONECT 163 73 CONECT 164 74 CONECT 165 75 CONECT 166 76 CONECT 167 76 CONECT 168 77 CONECT 169 77 CONECT 170 79 CONECT 171 79 CONECT 172 79 CONECT 173 80 CONECT 174 81 CONECT 175 81 CONECT 176 82 CONECT 177 82 CONECT 178 84 CONECT 179 84 CONECT 180 84 CONECT 181 85 CONECT 182 86 CONECT 183 87 CONECT 184 87 CONECT 185 87 MASTER 0 0 0 0 0 0 0 0 185 0 388 0 END 3D PDB for NP0034652 ((25R)-26-[(O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)oxy]-22alp+)SMILES for NP0034652 ((25R)-26-[(O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)oxy]-22alp+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(OC([H])([H])[H])O[C@@]4([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])C([H])([H])[C@]7([H])C([H])([H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C([H])([H])C([H])([H])[C@]7(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])[C@]3([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0034652 ((25R)-26-[(O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)oxy]-22alp+)InChI=1S/C58H98O29/c1-22(20-77-51-46(73)42(69)39(66)34(84-51)21-78-52-45(72)40(67)36(63)30(16-59)80-52)8-13-58(76-5)23(2)35-29(87-58)15-28-26-7-6-24-14-25(9-11-56(24,3)27(26)10-12-57(28,35)4)79-53-48(75)44(71)49(33(19-62)83-53)85-55-50(43(70)38(65)32(18-61)82-55)86-54-47(74)41(68)37(64)31(17-60)81-54/h22-55,59-75H,6-21H2,1-5H3/t22-,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-,52-,53-,54+,55+,56+,57+,58-/m1/s1 Structure for NP0034652 ((25R)-26-[(O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)oxy]-22alp+)
3D Structure for NP0034652 ((25R)-26-[(O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)oxy]-22alp+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H98O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1259.3930 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1258.61938 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)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@@]2([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(OC([H])([H])[H])O[C@@]4([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])C([H])([H])[C@]7([H])C([H])([H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C([H])([H])C([H])([H])[C@]7(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])[C@]3([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H98O29/c1-22(20-77-51-46(73)42(69)39(66)34(84-51)21-78-52-45(72)40(67)36(63)30(16-59)80-52)8-13-58(76-5)23(2)35-29(87-58)15-28-26-7-6-24-14-25(9-11-56(24,3)27(26)10-12-57(28,35)4)79-53-48(75)44(71)49(33(19-62)83-53)85-55-50(43(70)38(65)32(18-61)82-55)86-54-47(74)41(68)37(64)31(17-60)81-54/h22-55,59-75H,6-21H2,1-5H3/t22-,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-,52-,53-,54+,55+,56+,57+,58-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WZAGOYPSKKIZQK-LMCABSRUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | 102482963 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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