Showing NP-Card for 26-O-beta-D-glucopyranosyl-furosta-5,20(22),25(27)-triene-1beta,3beta,26-+ (NP0040297)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:29:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:14:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0040297 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 26-O-beta-D-glucopyranosyl-furosta-5,20(22),25(27)-triene-1beta,3beta,26-+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 26-O-beta-D-glucopyranosyl-furosta-5,20(22),25(27)-triene-1beta,3beta,26-+ is found in Ruscus ponticus. 26-O-beta-D-glucopyranosyl-furosta-5,20(22),25(27)-triene-1beta,3beta,26-+ was first documented in 2011 (Napolitano, A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0040297 (26-O-beta-D-glucopyranosyl-furosta-5,20(22),25(27)-triene-1beta,3beta,26-+)
Mrv1652306212100293D
150158 0 0 0 0 999 V2000
3.8572 -2.9909 -4.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4208 -3.3174 -3.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0974 -4.0738 -1.6592 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.5612 -1.0841 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8656 -1.9740 1.2218 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0169 -3.2467 1.2114 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0036 -3.8010 2.6288 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5541 -2.6986 3.5503 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4535 -1.8758 4.2730 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.9932 -0.5677 6.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4280 1.0009 4.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0040297 (26-O-beta-D-glucopyranosyl-furosta-5,20(22),25(27)-triene-1beta,3beta,26-+)
RDKit 3D
150158 0 0 0 0 0 0 0 0999 V2000
3.8572 -2.9909 -4.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4208 -3.3174 -3.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0564 -4.4742 -2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0974 -4.0738 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5136 -3.4159 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7245 -2.1824 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5612 -1.0841 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8656 -1.9740 1.2218 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0169 -3.2467 1.2114 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0036 -3.8010 2.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5541 -2.6986 3.5503 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4535 -1.8758 4.2730 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.9932 -0.5677 6.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0495 0.1611 5.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3591 0.1891 6.3382 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.9123 -2.5332 2.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6172 -4.1850 0.2981 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2436 -2.6635 -2.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6904 -1.5556 -3.4818 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3313 -0.3023 -3.2254 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5872 -0.0035 -1.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5827 0.6905 -1.1028 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4906 -0.2720 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3803 -0.6424 -1.6920 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0110 1.9240 -1.8242 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2340 3.1189 -1.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6270 2.1019 -3.2087 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9199 3.1465 -3.9042 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5131 0.7843 -3.9570 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9593 0.9706 -5.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6886 -3.5126 -5.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3877 -2.2084 -5.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2666 -5.0891 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5577 -5.1375 -3.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6160 -4.9822 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8651 -3.4451 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9776 -0.1617 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9383 -1.3119 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4212 -0.8849 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2110 -1.1177 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 -3.0433 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9986 -4.1263 2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6438 -4.6901 2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1274 -3.2128 4.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5723 -2.5208 4.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9243 -1.1086 5.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 -2.4507 6.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0735 -0.5453 7.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0566 1.9401 6.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2096 0.8638 7.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3487 -0.8106 6.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2055 0.9723 7.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9673 1.0237 4.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5928 -0.5519 4.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4177 -1.6208 4.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1476 -2.1404 3.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9537 -3.0506 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5702 1.0516 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8854 3.6086 3.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1515 4.6318 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7967 3.0519 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5320 3.3015 2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5467 4.5828 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9424 2.7058 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5423 2.8281 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4887 4.8911 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5563 3.8529 -4.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6361 1.6632 -3.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6465 1.6160 -4.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4557 1.9586 -3.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0016 3.3657 -5.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1606 5.5251 -6.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6412 5.8734 -3.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4256 4.7190 -4.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8458 3.0327 -2.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9572 4.0450 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6459 0.9298 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0191 0.7115 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1385 2.1345 4.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6010 2.2225 4.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7138 1.6055 2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6614 -0.8870 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4280 1.0009 4.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0992 0.9287 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2338 0.1471 2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1779 -0.3873 4.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2884 -2.5462 3.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6436 -1.9771 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9030 -3.5694 2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4785 -2.3799 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4435 -3.4104 -2.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3194 -0.3534 -3.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1020 1.0250 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9386 -1.1805 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1124 0.2103 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6555 -1.5671 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0781 1.8522 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0868 3.8601 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 2.4393 -3.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1662 3.0190 -4.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4581 0.4947 -4.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8619 0.0977 -5.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
9 59 1 0
59 5 1 0
5 6 2 0
6 8 1 0
54 12 1 0
6 7 1 0
54 55 1 0
5 4 1 0
57 56 1 0
4 3 1 0
56 55 1 0
3 2 1 0
52 54 1 0
2 60 1 0
60 61 1 0
19 20 1 0
17 16 1 0
16 15 1 0
52 20 1 0
52 15 1 0
15 14 2 0
14 13 1 0
57 11 1 0
65 66 1 0
11 10 1 0
39 48 1 0
48 46 1 0
46 44 1 0
44 41 1 0
41 40 1 0
40 39 1 0
44 45 1 0
46 47 1 0
48 49 1 0
10 9 1 0
42 43 1 0
8 57 1 0
62 71 1 0
12 13 1 0
12 11 1 0
71 69 1 0
69 67 1 0
57 58 1 6
67 64 1 0
52 53 1 6
19 17 1 0
50 37 1 0
37 35 1 0
35 33 1 0
33 32 1 0
32 31 1 0
31 50 1 0
31 30 1 0
33 34 1 0
35 36 1 0
37 38 1 0
64 63 1 0
20 21 1 0
63 62 1 0
17 18 1 0
8 9 1 0
67 68 1 0
69 70 1 0
22 29 1 0
29 27 1 0
27 25 1 0
25 24 1 0
24 23 1 0
23 22 1 0
25 26 1 0
27 28 1 0
29 30 1 0
71 72 1 0
2 1 2 3
64 65 1 0
62 61 1 0
41 42 1 0
39 38 1 0
50 51 1 0
22 21 1 0
62140 1 6
67145 1 6
68146 1 0
69147 1 1
70148 1 0
71149 1 6
72150 1 0
65142 1 0
65143 1 0
64141 1 1
66144 1 0
16 91 1 0
16 92 1 0
19 95 1 0
19 96 1 0
17 93 1 1
20 97 1 1
14 90 1 0
12 87 1 1
56133 1 0
56134 1 0
55131 1 0
55132 1 0
54130 1 6
11 86 1 1
10 84 1 0
10 85 1 0
13 88 1 0
13 89 1 0
58135 1 0
58136 1 0
58137 1 0
53127 1 0
53128 1 0
53129 1 0
18 94 1 0
8 82 1 6
9 83 1 6
7 79 1 0
7 80 1 0
7 81 1 0
4 77 1 0
4 78 1 0
3 75 1 0
3 76 1 0
60138 1 0
60139 1 0
39114 1 1
44119 1 6
45120 1 0
46121 1 1
47122 1 0
48123 1 6
49124 1 0
42116 1 0
42117 1 0
41115 1 6
43118 1 0
51126 1 0
50125 1 1
33107 1 1
34108 1 0
34109 1 0
34110 1 0
31106 1 6
35111 1 6
36112 1 0
37113 1 6
26102 1 0
22 98 1 1
25101 1 6
27103 1 1
28104 1 0
29105 1 6
24 99 1 0
24100 1 0
1 73 1 0
1 74 1 0
M END
3D SDF for NP0040297 (26-O-beta-D-glucopyranosyl-furosta-5,20(22),25(27)-triene-1beta,3beta,26-+)
Mrv1652306212100293D
150158 0 0 0 0 999 V2000
3.8572 -2.9909 -4.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4208 -3.3174 -3.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0564 -4.4742 -2.7180 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0974 -4.0738 -1.6592 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5136 -3.4159 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7245 -2.1824 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5612 -1.0841 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8656 -1.9740 1.2218 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0169 -3.2467 1.2114 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0036 -3.8010 2.6288 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5541 -2.6986 3.5503 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4535 -1.8758 4.2730 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9119 -1.5235 5.7084 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9932 -0.5677 6.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0495 0.1611 5.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 0.8776 6.5800 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3591 0.1891 6.3382 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4050 0.9282 6.9656 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6818 0.0497 4.8496 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5300 -0.5742 4.0271 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9080 -0.5230 2.6408 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6139 -1.6999 2.2235 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6399 -2.6255 1.7421 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2117 -3.8513 1.2831 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2315 -3.6273 0.1700 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5805 -3.1159 -1.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2977 -2.6186 0.6002 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1125 -2.3628 -0.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6441 -1.3333 1.1324 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6774 -0.4962 1.6900 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5597 0.8749 1.2771 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7159 1.7128 2.4258 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 3.1176 2.1453 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2013 3.5511 1.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6785 3.5283 1.0997 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9830 3.4156 1.6973 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6463 2.6443 -0.1607 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4767 2.8478 -0.9711 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4899 4.0334 -1.7720 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6600 4.1495 -2.5768 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6024 3.5748 -3.8901 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5637 2.0355 -3.8410 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6423 1.5110 -3.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4461 4.1519 -4.7287 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9510 5.1201 -5.6629 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3751 4.8330 -3.8694 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1716 4.8992 -4.6519 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1717 4.0506 -2.5803 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0991 4.6304 -1.8196 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6765 1.1591 0.2516 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5513 0.2807 -0.8819 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8454 0.1597 4.2604 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7514 1.6057 3.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0396 -0.5926 3.5258 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2866 0.3042 3.2881 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6230 -0.4257 3.0885 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5087 -1.8870 2.6331 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9123 -2.5332 2.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6172 -4.1850 0.2981 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2436 -2.6635 -2.7799 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6904 -1.5556 -3.4818 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3313 -0.3023 -3.2254 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5872 -0.0035 -1.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5827 0.6905 -1.1028 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4906 -0.2720 -0.6281 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3803 -0.6424 -1.6920 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0110 1.9240 -1.8242 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2340 3.1189 -1.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6270 2.1019 -3.2087 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9199 3.1465 -3.9042 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5131 0.7843 -3.9570 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9593 0.9706 -5.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6886 -3.5126 -5.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3877 -2.2084 -5.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2666 -5.0891 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5577 -5.1375 -3.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6160 -4.9822 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8651 -3.4451 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9776 -0.1617 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9383 -1.3119 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4212 -0.8849 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2110 -1.1177 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 -3.0433 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9986 -4.1263 2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6438 -4.6901 2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1274 -3.2128 4.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5723 -2.5208 4.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9243 -1.1086 5.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 -2.4507 6.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0735 -0.5453 7.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0566 1.9401 6.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2096 0.8638 7.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3487 -0.8106 6.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2055 0.9723 7.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9673 1.0237 4.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5928 -0.5519 4.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4177 -1.6208 4.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1476 -2.1404 3.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6668 -4.3697 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3842 -4.4658 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6936 -4.5777 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 -2.9187 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9537 -3.0506 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3981 -1.4199 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1593 -0.8314 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5702 1.0516 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8854 3.6086 3.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1515 4.6318 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7967 3.0519 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5320 3.3015 2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5467 4.5828 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9424 2.7058 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5423 2.8281 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4887 4.8911 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5563 3.8529 -4.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6361 1.6632 -3.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6465 1.6160 -4.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4557 1.9586 -3.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0016 3.3657 -5.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1606 5.5251 -6.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6412 5.8734 -3.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4256 4.7190 -4.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8458 3.0327 -2.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9572 4.0450 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6459 0.9298 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0191 0.7115 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1385 2.1345 4.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6010 2.2225 4.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7138 1.6055 2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6614 -0.8870 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4280 1.0009 4.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0992 0.9287 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2338 0.1471 2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1779 -0.3873 4.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2884 -2.5462 3.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6436 -1.9771 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9030 -3.5694 2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4785 -2.3799 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4435 -3.4104 -2.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3194 -0.3534 -3.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1020 1.0250 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9386 -1.1805 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1124 0.2103 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6555 -1.5671 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0781 1.8522 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0868 3.8601 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 2.4393 -3.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1662 3.0190 -4.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4581 0.4947 -4.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8619 0.0977 -5.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
9 59 1 0 0 0 0
59 5 1 0 0 0 0
5 6 2 0 0 0 0
6 8 1 0 0 0 0
54 12 1 0 0 0 0
6 7 1 0 0 0 0
54 55 1 0 0 0 0
5 4 1 0 0 0 0
57 56 1 0 0 0 0
4 3 1 0 0 0 0
56 55 1 0 0 0 0
3 2 1 0 0 0 0
52 54 1 0 0 0 0
2 60 1 0 0 0 0
60 61 1 0 0 0 0
19 20 1 0 0 0 0
17 16 1 0 0 0 0
16 15 1 0 0 0 0
52 20 1 0 0 0 0
52 15 1 0 0 0 0
15 14 2 0 0 0 0
14 13 1 0 0 0 0
57 11 1 0 0 0 0
65 66 1 0 0 0 0
11 10 1 0 0 0 0
39 48 1 0 0 0 0
48 46 1 0 0 0 0
46 44 1 0 0 0 0
44 41 1 0 0 0 0
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42 43 1 0 0 0 0
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62 71 1 0 0 0 0
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12 11 1 0 0 0 0
71 69 1 0 0 0 0
69 67 1 0 0 0 0
57 58 1 6 0 0 0
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33 32 1 0 0 0 0
32 31 1 0 0 0 0
31 50 1 0 0 0 0
31 30 1 0 0 0 0
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64 63 1 0 0 0 0
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2 1 2 3 0 0 0
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62 61 1 0 0 0 0
41 42 1 0 0 0 0
39 38 1 0 0 0 0
50 51 1 0 0 0 0
22 21 1 0 0 0 0
62140 1 6 0 0 0
67145 1 6 0 0 0
68146 1 0 0 0 0
69147 1 1 0 0 0
70148 1 0 0 0 0
71149 1 6 0 0 0
72150 1 0 0 0 0
65142 1 0 0 0 0
65143 1 0 0 0 0
64141 1 1 0 0 0
66144 1 0 0 0 0
16 91 1 0 0 0 0
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14 90 1 0 0 0 0
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56133 1 0 0 0 0
56134 1 0 0 0 0
55131 1 0 0 0 0
55132 1 0 0 0 0
54130 1 6 0 0 0
11 86 1 1 0 0 0
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13 88 1 0 0 0 0
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58135 1 0 0 0 0
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53127 1 0 0 0 0
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53129 1 0 0 0 0
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60139 1 0 0 0 0
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51126 1 0 0 0 0
50125 1 1 0 0 0
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1 73 1 0 0 0 0
1 74 1 0 0 0 0
M END
> <DATABASE_ID>
NP0040297
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])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[H])C([H])([H])[C@@]([H])(O[C@]6([H])OC([H])([H])[C@]([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[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[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/C50H78O22/c1-19(17-64-45-40(61)38(59)36(57)30(15-51)68-45)6-9-28-20(2)33-29(67-28)14-26-24-8-7-22-12-23(53)13-32(50(22,5)25(24)10-11-49(26,33)4)70-48-44(35(56)27(54)18-65-48)72-47-42(63)43(34(55)21(3)66-47)71-46-41(62)39(60)37(58)31(16-52)69-46/h7,21,23-27,29-48,51-63H,1,6,8-18H2,2-5H3/t21-,23+,24-,25-,26+,27-,29-,30+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-/m0/s1
> <INCHI_KEY>
ZWNKNWNQLQBKEM-MYUWLDGZSA-N
> <FORMULA>
C50H78O22
> <MOLECULAR_WEIGHT>
1031.152
> <EXACT_MASS>
1030.498474152
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
103.98728516554982
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4R,5S,6S)-2-{[(2S,3R,4S,5S)-4,5-dihydroxy-2-{[(1R,2R,4S,8S,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-14-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.78
> <JCHEM_LOGP>
-3.1349248633333353
> <ALOGPS_LOGS>
-3.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.182883900196526
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.752342606685119
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775517229935
> <JCHEM_POLAR_SURFACE_AREA>
346.06
> <JCHEM_REFRACTIVITY>
246.76630000000011
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.33e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4R,5S,6S)-2-{[(2S,3R,4S,5S)-4,5-dihydroxy-2-{[(1R,2R,4S,8S,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-14-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0040297 (26-O-beta-D-glucopyranosyl-furosta-5,20(22),25(27)-triene-1beta,3beta,26-+)
RDKit 3D
150158 0 0 0 0 0 0 0 0999 V2000
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43118 1 0
51126 1 0
50125 1 1
33107 1 1
34108 1 0
34109 1 0
34110 1 0
31106 1 6
35111 1 6
36112 1 0
37113 1 6
26102 1 0
22 98 1 1
25101 1 6
27103 1 1
28104 1 0
29105 1 6
24 99 1 0
24100 1 0
1 73 1 0
1 74 1 0
M END
PDB for NP0040297 (26-O-beta-D-glucopyranosyl-furosta-5,20(22),25(27)-triene-1beta,3beta,26-+)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 3.857 -2.991 -4.705 0.00 0.00 C+0 HETATM 2 C UNK 0 3.421 -3.317 -3.475 0.00 0.00 C+0 HETATM 3 C UNK 0 4.056 -4.474 -2.718 0.00 0.00 C+0 HETATM 4 C UNK 0 5.097 -4.074 -1.659 0.00 0.00 C+0 HETATM 5 C UNK 0 4.514 -3.416 -0.447 0.00 0.00 C+0 HETATM 6 C UNK 0 4.724 -2.182 0.022 0.00 0.00 C+0 HETATM 7 C UNK 0 5.561 -1.084 -0.533 0.00 0.00 C+0 HETATM 8 C UNK 0 3.866 -1.974 1.222 0.00 0.00 C+0 HETATM 9 C UNK 0 3.017 -3.247 1.211 0.00 0.00 C+0 HETATM 10 C UNK 0 3.004 -3.801 2.629 0.00 0.00 C+0 HETATM 11 C UNK 0 3.554 -2.699 3.550 0.00 0.00 C+0 HETATM 12 C UNK 0 2.454 -1.876 4.273 0.00 0.00 C+0 HETATM 13 C UNK 0 2.912 -1.524 5.708 0.00 0.00 C+0 HETATM 14 C UNK 0 1.993 -0.568 6.404 0.00 0.00 C+0 HETATM 15 C UNK 0 1.050 0.161 5.782 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.011 0.878 6.580 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.359 0.189 6.338 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.405 0.928 6.966 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.682 0.050 4.850 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.530 -0.574 4.027 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.908 -0.523 2.641 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.614 -1.700 2.224 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.640 -2.626 1.742 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.212 -3.851 1.283 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.232 -3.627 0.170 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.581 -3.116 -1.011 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.298 -2.619 0.600 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.112 -2.363 -0.558 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.644 -1.333 1.132 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.677 -0.496 1.690 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.560 0.875 1.277 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.716 1.713 2.426 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.624 3.118 2.145 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.201 3.551 1.806 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.678 3.528 1.100 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.983 3.416 1.697 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.646 2.644 -0.161 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.477 2.848 -0.971 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.490 4.033 -1.772 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.660 4.149 -2.577 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.602 3.575 -3.890 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.564 2.035 -3.841 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.642 1.511 -3.058 0.00 0.00 O+0 HETATM 44 C UNK 0 -3.446 4.152 -4.729 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.951 5.120 -5.663 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.375 4.833 -3.869 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.172 4.899 -4.652 0.00 0.00 O+0 HETATM 48 C UNK 0 -2.172 4.051 -2.580 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.099 4.630 -1.820 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.676 1.159 0.252 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.551 0.281 -0.882 0.00 0.00 O+0 HETATM 52 C UNK 0 0.845 0.160 4.260 0.00 0.00 C+0 HETATM 53 C UNK 0 0.751 1.606 3.705 0.00 0.00 C+0 HETATM 54 C UNK 0 2.040 -0.593 3.526 0.00 0.00 C+0 HETATM 55 C UNK 0 3.287 0.304 3.288 0.00 0.00 C+0 HETATM 56 C UNK 0 4.623 -0.426 3.088 0.00 0.00 C+0 HETATM 57 C UNK 0 4.509 -1.887 2.633 0.00 0.00 C+0 HETATM 58 C UNK 0 5.912 -2.533 2.695 0.00 0.00 C+0 HETATM 59 O UNK 0 3.617 -4.185 0.298 0.00 0.00 O+0 HETATM 60 C UNK 0 2.244 -2.664 -2.780 0.00 0.00 C+0 HETATM 61 O UNK 0 1.690 -1.556 -3.482 0.00 0.00 O+0 HETATM 62 C UNK 0 2.331 -0.302 -3.225 0.00 0.00 C+0 HETATM 63 O UNK 0 2.587 -0.004 -1.854 0.00 0.00 O+0 HETATM 64 C UNK 0 1.583 0.691 -1.103 0.00 0.00 C+0 HETATM 65 C UNK 0 0.491 -0.272 -0.628 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.380 -0.642 -1.692 0.00 0.00 O+0 HETATM 67 C UNK 0 1.011 1.924 -1.824 0.00 0.00 C+0 HETATM 68 O UNK 0 1.234 3.119 -1.054 0.00 0.00 O+0 HETATM 69 C UNK 0 1.627 2.102 -3.209 0.00 0.00 C+0 HETATM 70 O UNK 0 0.920 3.147 -3.904 0.00 0.00 O+0 HETATM 71 C UNK 0 1.513 0.784 -3.957 0.00 0.00 C+0 HETATM 72 O UNK 0 1.959 0.971 -5.314 0.00 0.00 O+0 HETATM 73 H UNK 0 4.689 -3.513 -5.169 0.00 0.00 H+0 HETATM 74 H UNK 0 3.388 -2.208 -5.290 0.00 0.00 H+0 HETATM 75 H UNK 0 3.267 -5.089 -2.267 0.00 0.00 H+0 HETATM 76 H UNK 0 4.558 -5.138 -3.436 0.00 0.00 H+0 HETATM 77 H UNK 0 5.616 -4.982 -1.326 0.00 0.00 H+0 HETATM 78 H UNK 0 5.865 -3.445 -2.123 0.00 0.00 H+0 HETATM 79 H UNK 0 4.978 -0.162 -0.609 0.00 0.00 H+0 HETATM 80 H UNK 0 5.938 -1.312 -1.533 0.00 0.00 H+0 HETATM 81 H UNK 0 6.421 -0.885 0.112 0.00 0.00 H+0 HETATM 82 H UNK 0 3.211 -1.118 1.031 0.00 0.00 H+0 HETATM 83 H UNK 0 1.998 -3.043 0.864 0.00 0.00 H+0 HETATM 84 H UNK 0 1.999 -4.126 2.917 0.00 0.00 H+0 HETATM 85 H UNK 0 3.644 -4.690 2.693 0.00 0.00 H+0 HETATM 86 H UNK 0 4.127 -3.213 4.334 0.00 0.00 H+0 HETATM 87 H UNK 0 1.572 -2.521 4.380 0.00 0.00 H+0 HETATM 88 H UNK 0 3.924 -1.109 5.729 0.00 0.00 H+0 HETATM 89 H UNK 0 2.949 -2.451 6.295 0.00 0.00 H+0 HETATM 90 H UNK 0 2.074 -0.545 7.489 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.057 1.940 6.316 0.00 0.00 H+0 HETATM 92 H UNK 0 0.210 0.864 7.655 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.349 -0.811 6.791 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.205 0.972 7.916 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.967 1.024 4.434 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.593 -0.552 4.735 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.418 -1.621 4.340 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.148 -2.140 3.076 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.667 -4.370 2.135 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.384 -4.466 0.914 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.694 -4.578 -0.119 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.331 -2.919 -1.615 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.954 -3.051 1.365 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.398 -1.420 -0.522 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.159 -0.831 0.291 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.570 1.052 0.844 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.885 3.609 3.091 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.151 4.632 1.641 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.797 3.052 0.923 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.532 3.301 2.634 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.547 4.583 0.841 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.942 2.706 2.368 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.542 2.828 -0.764 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.489 4.891 -1.091 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.556 3.853 -4.355 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.636 1.663 -3.399 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.646 1.616 -4.849 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.456 1.959 -3.359 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.002 3.366 -5.351 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.161 5.525 -6.073 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.641 5.873 -3.647 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.426 4.719 -4.038 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.846 3.033 -2.821 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.957 4.045 -1.049 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.646 0.930 0.711 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.019 0.712 -1.635 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.139 2.135 4.054 0.00 0.00 H+0 HETATM 128 H UNK 0 1.601 2.223 4.016 0.00 0.00 H+0 HETATM 129 H UNK 0 0.714 1.605 2.610 0.00 0.00 H+0 HETATM 130 H UNK 0 1.661 -0.887 2.540 0.00 0.00 H+0 HETATM 131 H UNK 0 3.428 1.001 4.123 0.00 0.00 H+0 HETATM 132 H UNK 0 3.099 0.929 2.405 0.00 0.00 H+0 HETATM 133 H UNK 0 5.234 0.147 2.378 0.00 0.00 H+0 HETATM 134 H UNK 0 5.178 -0.387 4.035 0.00 0.00 H+0 HETATM 135 H UNK 0 6.288 -2.546 3.725 0.00 0.00 H+0 HETATM 136 H UNK 0 6.644 -1.977 2.101 0.00 0.00 H+0 HETATM 137 H UNK 0 5.903 -3.569 2.341 0.00 0.00 H+0 HETATM 138 H UNK 0 2.478 -2.380 -1.755 0.00 0.00 H+0 HETATM 139 H UNK 0 1.444 -3.410 -2.714 0.00 0.00 H+0 HETATM 140 H UNK 0 3.319 -0.353 -3.696 0.00 0.00 H+0 HETATM 141 H UNK 0 2.102 1.025 -0.196 0.00 0.00 H+0 HETATM 142 H UNK 0 0.939 -1.181 -0.217 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.112 0.210 0.145 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.656 -1.567 -1.505 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.078 1.852 -1.907 0.00 0.00 H+0 HETATM 146 H UNK 0 1.087 3.860 -1.680 0.00 0.00 H+0 HETATM 147 H UNK 0 2.669 2.439 -3.145 0.00 0.00 H+0 HETATM 148 H UNK 0 1.166 3.019 -4.846 0.00 0.00 H+0 HETATM 149 H UNK 0 0.458 0.495 -4.040 0.00 0.00 H+0 HETATM 150 H UNK 0 1.862 0.098 -5.741 0.00 0.00 H+0 CONECT 1 2 73 74 CONECT 2 3 60 1 CONECT 3 4 2 75 76 CONECT 4 5 3 77 78 CONECT 5 59 6 4 CONECT 6 5 8 7 CONECT 7 6 79 80 81 CONECT 8 6 57 9 82 CONECT 9 59 10 8 83 CONECT 10 11 9 84 85 CONECT 11 57 10 12 86 CONECT 12 54 13 11 87 CONECT 13 14 12 88 89 CONECT 14 15 13 90 CONECT 15 16 52 14 CONECT 16 17 15 91 92 CONECT 17 16 19 18 93 CONECT 18 17 94 CONECT 19 20 17 95 96 CONECT 20 19 52 21 97 CONECT 21 20 22 CONECT 22 29 23 21 98 CONECT 23 24 22 CONECT 24 25 23 99 100 CONECT 25 27 24 26 101 CONECT 26 25 102 CONECT 27 29 25 28 103 CONECT 28 27 104 CONECT 29 22 27 30 105 CONECT 30 31 29 CONECT 31 32 50 30 106 CONECT 32 33 31 CONECT 33 35 32 34 107 CONECT 34 33 108 109 110 CONECT 35 37 33 36 111 CONECT 36 35 112 CONECT 37 50 35 38 113 CONECT 38 37 39 CONECT 39 48 40 38 114 CONECT 40 41 39 CONECT 41 44 40 42 115 CONECT 42 43 41 116 117 CONECT 43 42 118 CONECT 44 46 41 45 119 CONECT 45 44 120 CONECT 46 48 44 47 121 CONECT 47 46 122 CONECT 48 39 46 49 123 CONECT 49 48 124 CONECT 50 37 31 51 125 CONECT 51 50 126 CONECT 52 54 20 15 53 CONECT 53 52 127 128 129 CONECT 54 12 55 52 130 CONECT 55 54 56 131 132 CONECT 56 57 55 133 134 CONECT 57 56 11 8 58 CONECT 58 57 135 136 137 CONECT 59 9 5 CONECT 60 2 61 138 139 CONECT 61 60 62 CONECT 62 71 63 61 140 CONECT 63 64 62 CONECT 64 67 63 65 141 CONECT 65 66 64 142 143 CONECT 66 65 144 CONECT 67 69 64 68 145 CONECT 68 67 146 CONECT 69 71 67 70 147 CONECT 70 69 148 CONECT 71 62 69 72 149 CONECT 72 71 150 CONECT 73 1 CONECT 74 1 CONECT 75 3 CONECT 76 3 CONECT 77 4 CONECT 78 4 CONECT 79 7 CONECT 80 7 CONECT 81 7 CONECT 82 8 CONECT 83 9 CONECT 84 10 CONECT 85 10 CONECT 86 11 CONECT 87 12 CONECT 88 13 CONECT 89 13 CONECT 90 14 CONECT 91 16 CONECT 92 16 CONECT 93 17 CONECT 94 18 CONECT 95 19 CONECT 96 19 CONECT 97 20 CONECT 98 22 CONECT 99 24 CONECT 100 24 CONECT 101 25 CONECT 102 26 CONECT 103 27 CONECT 104 28 CONECT 105 29 CONECT 106 31 CONECT 107 33 CONECT 108 34 CONECT 109 34 CONECT 110 34 CONECT 111 35 CONECT 112 36 CONECT 113 37 CONECT 114 39 CONECT 115 41 CONECT 116 42 CONECT 117 42 CONECT 118 43 CONECT 119 44 CONECT 120 45 CONECT 121 46 CONECT 122 47 CONECT 123 48 CONECT 124 49 CONECT 125 50 CONECT 126 51 CONECT 127 53 CONECT 128 53 CONECT 129 53 CONECT 130 54 CONECT 131 55 CONECT 132 55 CONECT 133 56 CONECT 134 56 CONECT 135 58 CONECT 136 58 CONECT 137 58 CONECT 138 60 CONECT 139 60 CONECT 140 62 CONECT 141 64 CONECT 142 65 CONECT 143 65 CONECT 144 66 CONECT 145 67 CONECT 146 68 CONECT 147 69 CONECT 148 70 CONECT 149 71 CONECT 150 72 MASTER 0 0 0 0 0 0 0 0 150 0 316 0 END 3D PDB for NP0040297 (26-O-beta-D-glucopyranosyl-furosta-5,20(22),25(27)-triene-1beta,3beta,26-+)SMILES for NP0040297 (26-O-beta-D-glucopyranosyl-furosta-5,20(22),25(27)-triene-1beta,3beta,26-+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])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[H])C([H])([H])[C@@]([H])(O[C@]6([H])OC([H])([H])[C@]([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[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[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 NP0040297 (26-O-beta-D-glucopyranosyl-furosta-5,20(22),25(27)-triene-1beta,3beta,26-+)InChI=1S/C50H78O22/c1-19(17-64-45-40(61)38(59)36(57)30(15-51)68-45)6-9-28-20(2)33-29(67-28)14-26-24-8-7-22-12-23(53)13-32(50(22,5)25(24)10-11-49(26,33)4)70-48-44(35(56)27(54)18-65-48)72-47-42(63)43(34(55)21(3)66-47)71-46-41(62)39(60)37(58)31(16-52)69-46/h7,21,23-27,29-48,51-63H,1,6,8-18H2,2-5H3/t21-,23+,24-,25-,26+,27-,29-,30+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-/m0/s1 Structure for NP0040297 (26-O-beta-D-glucopyranosyl-furosta-5,20(22),25(27)-triene-1beta,3beta,26-+)
3D Structure for NP0040297 (26-O-beta-D-glucopyranosyl-furosta-5,20(22),25(27)-triene-1beta,3beta,26-+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C50H78O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1031.1520 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1030.49847 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4R,5S,6S)-2-{[(2S,3R,4S,5S)-4,5-dihydroxy-2-{[(1R,2R,4S,8S,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-14-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4R,5S,6S)-2-{[(2S,3R,4S,5S)-4,5-dihydroxy-2-{[(1R,2R,4S,8S,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-14-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])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[H])C([H])([H])[C@@]([H])(O[C@]6([H])OC([H])([H])[C@]([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[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[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/C50H78O22/c1-19(17-64-45-40(61)38(59)36(57)30(15-51)68-45)6-9-28-20(2)33-29(67-28)14-26-24-8-7-22-12-23(53)13-32(50(22,5)25(24)10-11-49(26,33)4)70-48-44(35(56)27(54)18-65-48)72-47-42(63)43(34(55)21(3)66-47)71-46-41(62)39(60)37(58)31(16-52)69-46/h7,21,23-27,29-48,51-63H,1,6,8-18H2,2-5H3/t21-,23+,24-,25-,26+,27-,29-,30+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZWNKNWNQLQBKEM-MYUWLDGZSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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