Showing NP-Card for antonioside E (NP0041322)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:15:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:15:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0041322 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | antonioside E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | antonioside E is found in Antonia ovata. antonioside E was first documented in 2012 (Magid, A. A., et al.). Based on a literature review very few articles have been published on Antonioside E. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0041322 (antonioside E)
Mrv1652306212101153D
212221 0 0 0 0 999 V2000
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101211 1 6 0 0 0
98206 1 0 0 0 0
98207 1 0 0 0 0
98208 1 0 0 0 0
89192 1 0 0 0 0
89193 1 0 0 0 0
89194 1 0 0 0 0
30135 1 0 0 0 0
30136 1 0 0 0 0
30137 1 0 0 0 0
90195 1 0 0 0 0
90196 1 0 0 0 0
96203 1 0 0 0 0
96204 1 0 0 0 0
96205 1 0 0 0 0
9111 1 6 0 0 0
8110 1 1 0 0 0
21123 1 0 0 0 0
21124 1 0 0 0 0
18119 1 0 0 0 0
18120 1 0 0 0 0
91197 1 0 0 0 0
19121 1 0 0 0 0
23125 1 0 0 0 0
23126 1 0 0 0 0
23127 1 0 0 0 0
24128 1 0 0 0 0
24129 1 0 0 0 0
24130 1 0 0 0 0
100210 1 0 0 0 0
102212 1 0 0 0 0
2106 1 0 0 0 0
4107 1 0 0 0 0
4108 1 0 0 0 0
4109 1 0 0 0 0
1103 1 0 0 0 0
1104 1 0 0 0 0
1105 1 0 0 0 0
14112 1 0 0 0 0
14113 1 0 0 0 0
14114 1 0 0 0 0
15115 1 0 0 0 0
16116 1 0 0 0 0
16117 1 0 0 0 0
16118 1 0 0 0 0
M END
3D MOL for NP0041322 (antonioside E)
RDKit 3D
212221 0 0 0 0 0 0 0 0999 V2000
-13.6417 -6.0237 -5.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1483 2.9091 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2175 1.8124 0.2263 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4557 2.3508 0.7049 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4568 2.6988 2.0955 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8239 4.0785 2.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3807 4.5578 3.3868 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8716 4.9051 3.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6356 3.7189 3.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0223 3.8755 3.3315 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6676 4.7541 2.4119 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1294 4.0782 1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2465 3.0822 1.5842 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2110 2.0094 0.6346 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1162 2.5370 3.0226 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7396 1.2428 3.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2549 0.8901 4.3484 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6738 0.9619 4.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2942 0.7472 5.5695 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7869 0.5081 5.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9810 -0.7235 4.6034 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6526 -0.4258 6.3515 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7981 0.1385 7.3679 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8447 -1.3526 5.4238 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6611 -2.0760 4.5017 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7652 -0.5400 4.6922 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6182 -0.4372 5.5689 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6282 2.4495 3.3700 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3984 1.8432 4.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1100 3.6537 4.6073 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7056 3.8425 4.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3186 3.3988 6.2290 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0514 2.0035 6.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6618 1.4806 7.4892 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4946 -0.0404 7.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7558 -0.6612 7.0496 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6391 2.1438 7.9565 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9823 1.7118 9.2744 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 3.6670 7.9539 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7399 4.2717 8.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0313 4.1587 6.5994 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2585 5.5744 6.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4344 2.1720 4.3329 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6785 1.8080 4.9713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4353 1.7755 2.8470 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0186 0.3894 2.7479 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1059 -0.5422 2.8613 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0793 -1.3176 1.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.4627 1.1209 -1.1565 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.8734 1.0519 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4540 2.5862 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8706 5.5148 3.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2161 5.4734 4.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0061 5.5155 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1199 4.3226 4.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5106 4.8296 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2846 3.5911 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2267 3.5611 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6780 1.2674 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6279 3.2229 3.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9062 1.6013 5.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1977 1.6822 6.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3485 0.4632 6.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1926 1.3108 4.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.4225 -0.9934 6.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.4599 -1.5398 4.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.0007 0.1876 5.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4238 1.9194 4.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6933 4.0310 5.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1171 3.6344 6.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4744 1.6676 8.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2058 3.9782 8.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5992 5.8280 5.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 1.5479 4.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5370 0.8757 5.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4203 1.8660 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.4710 -2.4980 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2393 -3.5594 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2079 -3.8200 2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9302 -5.6427 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2501 -3.6851 2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4097 -2.0168 2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7783 -2.0832 4.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2620 -3.4802 5.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 -1.9716 3.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9006 -0.7585 5.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7224 3.0378 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2675 1.6190 -3.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2228 2.2581 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7154 -0.5605 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3956 0.2945 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4822 -1.0307 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3662 0.3979 -3.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
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40 58 1 0
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36 35 1 0
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32 33 1 0
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29 30 1 6
62 71 1 0
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63 62 1 0
17 9 1 0
9 8 1 0
8 22 1 0
67 68 1 0
22 21 1 0
69 70 1 0
17 18 1 6
77 86 1 0
90 91 1 0
86 84 1 0
18 19 1 0
21 20 1 0
84 82 1 0
20122 1 6
82 79 1 0
22 23 1 6
79 78 1 0
22 24 1 0
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8 7 1 0
99100 1 0
82 83 1 0
101102 1 0
84 85 1 0
7 5 1 0
86 87 1 0
5 6 2 0
5 3 1 0
71 72 1 0
3 2 2 0
80 81 1 0
3 4 1 0
2 1 1 0
9 10 1 0
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49 50 1 0
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35 34 1 0
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40 39 1 0
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56162 1 6
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50155 1 0
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62167 1 1
67172 1 6
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72177 1 0
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35143 1 1
60166 1 1
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38145 1 0
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82186 1 1
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84188 1 1
85189 1 0
86190 1 6
87191 1 0
80183 1 0
80184 1 0
79182 1 6
81185 1 0
40147 1 1
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45152 1 1
58164 1 6
59165 1 0
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32140 1 0
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33142 1 1
31138 1 0
31139 1 0
92198 1 1
93199 1 0
93200 1 0
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28134 1 1
26131 1 0
27132 1 0
27133 1 0
99209 1 6
101211 1 6
98206 1 0
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98208 1 0
89192 1 0
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30135 1 0
30136 1 0
30137 1 0
90195 1 0
90196 1 0
96203 1 0
96204 1 0
96205 1 0
9111 1 6
8110 1 1
21123 1 0
21124 1 0
18119 1 0
18120 1 0
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19121 1 0
23125 1 0
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24130 1 0
100210 1 0
102212 1 0
2106 1 0
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1103 1 0
1104 1 0
1105 1 0
14112 1 0
14113 1 0
14114 1 0
15115 1 0
16116 1 0
16117 1 0
16118 1 0
M END
3D SDF for NP0041322 (antonioside E)
Mrv1652306212101153D
212221 0 0 0 0 999 V2000
-13.6417 -6.0237 -5.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2611 -5.6574 -4.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6906 -4.4354 -4.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3255 -3.1642 -5.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2821 -4.3590 -4.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5740 -5.3310 -4.0484 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9356 -3.0606 -4.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5657 -2.7691 -3.6878 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8486 -2.1914 -4.9314 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
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NP0041322
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]54C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([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/C69H110O33/c1-11-27(3)57(89)101-55-56(102-58(90)28(4)12-2)69(26-74)30(19-64(55,5)6)29-13-14-37-65(7)17-16-38(66(8,25-73)36(65)15-18-67(37,9)68(29,10)53(87)54(69)88)97-63-52(100-62-47(84)44(81)41(78)34(22-72)95-62)48(85)51(99-61-46(83)43(80)40(77)33(21-71)94-61)35(96-63)24-92-59-49(86)50(31(75)23-91-59)98-60-45(82)42(79)39(76)32(20-70)93-60/h11-13,30-56,59-63,70-88H,14-26H2,1-10H3/b27-11+,28-12+/t30-,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-,59-,60-,61-,62-,63-,65-,66-,67+,68-,69-/m0/s1
> <INCHI_KEY>
CGQRHKWREGWDAA-KQXOCYSWSA-N
> <FORMULA>
C69H110O33
> <MOLECULAR_WEIGHT>
1467.606
> <EXACT_MASS>
1466.692936002
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
212
> <JCHEM_AVERAGE_POLARIZABILITY>
153.54087463195464
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4R,4aR,5S,6R,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,6-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl (2E)-2-methylbut-2-enoate
> <ALOGPS_LOGP>
0.62
> <JCHEM_LOGP>
-3.255984724000001
> <ALOGPS_LOGS>
-2.49
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.0816273232797
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.672617261327641
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621625229982
> <JCHEM_POLAR_SURFACE_AREA>
529.2700000000002
> <JCHEM_REFRACTIVITY>
344.6662999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.73e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,4aR,5S,6R,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,6-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl (2E)-2-methylbut-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0041322 (antonioside E)
RDKit 3D
212221 0 0 0 0 0 0 0 0999 V2000
-13.6417 -6.0237 -5.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1483 2.9091 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2175 1.8124 0.2263 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4557 2.3508 0.7049 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4568 2.6988 2.0955 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.3807 4.5578 3.3868 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8716 4.9051 3.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.2465 3.0822 1.5842 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2110 2.0094 0.6346 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.7396 1.2428 3.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2549 0.8901 4.3484 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6738 0.9619 4.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2942 0.7472 5.5695 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7869 0.5081 5.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9810 -0.7235 4.6034 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6526 -0.4258 6.3515 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7981 0.1385 7.3679 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.6282 2.4495 3.3700 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3984 1.8432 4.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1100 3.6537 4.6073 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7056 3.8425 4.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3186 3.3988 6.2290 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0514 2.0035 6.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6618 1.4806 7.4892 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4946 -0.0404 7.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7558 -0.6612 7.0496 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6391 2.1438 7.9565 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9823 1.7118 9.2744 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 3.6670 7.9539 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7399 4.2717 8.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0313 4.1587 6.5994 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2585 5.5744 6.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4344 2.1720 4.3329 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6785 1.8080 4.9713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4353 1.7755 2.8470 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0186 0.3894 2.7479 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.0793 -1.3176 1.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.8927 -1.4415 4.0942 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8286 -0.6869 5.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4627 1.1209 -1.1565 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1959 2.0613 -2.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4497 -0.0612 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9015 -1.0424 -0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0733 0.6023 -1.6925 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.8734 1.0519 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4540 2.5862 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8706 5.5148 3.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2161 5.4734 4.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0061 5.5155 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1199 4.3226 4.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5106 4.8296 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.2267 3.5611 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6780 1.2674 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6279 3.2229 3.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9062 1.6013 5.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1977 1.6822 6.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3485 0.4632 6.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4238 1.9194 4.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6933 4.0310 5.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1171 3.6344 6.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7224 3.0378 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0041322 (antonioside E)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 -13.642 -6.024 -5.215 0.00 0.00 C+0 HETATM 2 C UNK 0 -12.261 -5.657 -4.774 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.691 -4.435 -4.766 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.325 -3.164 -5.245 0.00 0.00 C+0 HETATM 5 C UNK 0 -10.282 -4.359 -4.260 0.00 0.00 C+0 HETATM 6 O UNK 0 -9.574 -5.331 -4.048 0.00 0.00 O+0 HETATM 7 O UNK 0 -9.936 -3.061 -4.082 0.00 0.00 O+0 HETATM 8 C UNK 0 -8.566 -2.769 -3.688 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.849 -2.191 -4.931 0.00 0.00 C+0 HETATM 10 O UNK 0 -7.784 -3.287 -5.885 0.00 0.00 O+0 HETATM 11 C UNK 0 -8.205 -3.074 -7.150 0.00 0.00 C+0 HETATM 12 O UNK 0 -8.476 -1.978 -7.623 0.00 0.00 O+0 HETATM 13 C UNK 0 -8.257 -4.343 -7.944 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.481 -4.119 -9.411 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.117 -5.543 -7.344 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.171 -6.898 -7.973 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.432 -1.569 -4.673 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.103 -0.608 -5.861 0.00 0.00 C+0 HETATM 19 O UNK 0 -5.819 -1.296 -7.071 0.00 0.00 O+0 HETATM 20 C UNK 0 -6.442 -0.699 -3.380 0.00 0.00 C+0 HETATM 21 C UNK 0 -7.171 -1.328 -2.176 0.00 0.00 C+0 HETATM 22 C UNK 0 -8.607 -1.789 -2.492 0.00 0.00 C+0 HETATM 23 C UNK 0 -9.524 -0.576 -2.760 0.00 0.00 C+0 HETATM 24 C UNK 0 -9.172 -2.521 -1.254 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.054 -0.183 -2.968 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.959 1.074 -2.489 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.704 1.758 -2.034 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.436 0.873 -2.035 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.079 1.671 -1.777 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.822 2.768 -2.842 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.181 2.380 -0.394 0.00 0.00 C+0 HETATM 32 C UNK 0 0.148 2.909 0.144 0.00 0.00 C+0 HETATM 33 C UNK 0 1.218 1.812 0.226 0.00 0.00 C+0 HETATM 34 O UNK 0 2.456 2.351 0.705 0.00 0.00 O+0 HETATM 35 C UNK 0 2.457 2.699 2.095 0.00 0.00 C+0 HETATM 36 O UNK 0 2.824 4.079 2.158 0.00 0.00 O+0 HETATM 37 C UNK 0 3.381 4.558 3.387 0.00 0.00 C+0 HETATM 38 C UNK 0 4.872 4.905 3.201 0.00 0.00 C+0 HETATM 39 O UNK 0 5.636 3.719 3.051 0.00 0.00 O+0 HETATM 40 C UNK 0 7.022 3.876 3.332 0.00 0.00 C+0 HETATM 41 O UNK 0 7.668 4.754 2.412 0.00 0.00 O+0 HETATM 42 C UNK 0 8.129 4.078 1.245 0.00 0.00 C+0 HETATM 43 C UNK 0 9.246 3.082 1.584 0.00 0.00 C+0 HETATM 44 O UNK 0 9.211 2.009 0.635 0.00 0.00 O+0 HETATM 45 C UNK 0 9.116 2.537 3.023 0.00 0.00 C+0 HETATM 46 O UNK 0 9.740 1.243 3.059 0.00 0.00 O+0 HETATM 47 C UNK 0 10.255 0.890 4.348 0.00 0.00 C+0 HETATM 48 O UNK 0 11.674 0.962 4.286 0.00 0.00 O+0 HETATM 49 C UNK 0 12.294 0.747 5.569 0.00 0.00 C+0 HETATM 50 C UNK 0 13.787 0.508 5.301 0.00 0.00 C+0 HETATM 51 O UNK 0 13.981 -0.724 4.603 0.00 0.00 O+0 HETATM 52 C UNK 0 11.653 -0.426 6.351 0.00 0.00 C+0 HETATM 53 O UNK 0 10.798 0.139 7.368 0.00 0.00 O+0 HETATM 54 C UNK 0 10.845 -1.353 5.424 0.00 0.00 C+0 HETATM 55 O UNK 0 11.661 -2.076 4.502 0.00 0.00 O+0 HETATM 56 C UNK 0 9.765 -0.540 4.692 0.00 0.00 C+0 HETATM 57 O UNK 0 8.618 -0.437 5.569 0.00 0.00 O+0 HETATM 58 C UNK 0 7.628 2.450 3.370 0.00 0.00 C+0 HETATM 59 O UNK 0 7.398 1.843 4.656 0.00 0.00 O+0 HETATM 60 C UNK 0 3.110 3.654 4.607 0.00 0.00 C+0 HETATM 61 O UNK 0 1.706 3.842 4.921 0.00 0.00 O+0 HETATM 62 C UNK 0 1.319 3.399 6.229 0.00 0.00 C+0 HETATM 63 O UNK 0 1.051 2.003 6.211 0.00 0.00 O+0 HETATM 64 C UNK 0 0.662 1.481 7.489 0.00 0.00 C+0 HETATM 65 C UNK 0 0.495 -0.040 7.343 0.00 0.00 C+0 HETATM 66 O UNK 0 1.756 -0.661 7.050 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.639 2.144 7.957 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.982 1.712 9.274 0.00 0.00 O+0 HETATM 69 C UNK 0 -0.476 3.667 7.954 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.740 4.272 8.267 0.00 0.00 O+0 HETATM 71 C UNK 0 0.031 4.159 6.599 0.00 0.00 C+0 HETATM 72 O UNK 0 0.259 5.574 6.674 0.00 0.00 O+0 HETATM 73 C UNK 0 3.434 2.172 4.333 0.00 0.00 C+0 HETATM 74 O UNK 0 4.678 1.808 4.971 0.00 0.00 O+0 HETATM 75 C UNK 0 3.435 1.776 2.847 0.00 0.00 C+0 HETATM 76 O UNK 0 3.019 0.389 2.748 0.00 0.00 O+0 HETATM 77 C UNK 0 4.106 -0.542 2.861 0.00 0.00 C+0 HETATM 78 O UNK 0 4.079 -1.318 1.662 0.00 0.00 O+0 HETATM 79 C UNK 0 4.840 -2.538 1.676 0.00 0.00 C+0 HETATM 80 C UNK 0 3.874 -3.719 1.505 0.00 0.00 C+0 HETATM 81 O UNK 0 4.593 -4.933 1.326 0.00 0.00 O+0 HETATM 82 C UNK 0 5.772 -2.700 2.891 0.00 0.00 C+0 HETATM 83 O UNK 0 6.828 -1.723 2.782 0.00 0.00 O+0 HETATM 84 C UNK 0 5.048 -2.448 4.221 0.00 0.00 C+0 HETATM 85 O UNK 0 4.531 -3.675 4.757 0.00 0.00 O+0 HETATM 86 C UNK 0 3.893 -1.442 4.094 0.00 0.00 C+0 HETATM 87 O UNK 0 3.829 -0.687 5.321 0.00 0.00 O+0 HETATM 88 C UNK 0 1.463 1.121 -1.157 0.00 0.00 C+0 HETATM 89 C UNK 0 2.196 2.061 -2.139 0.00 0.00 C+0 HETATM 90 C UNK 0 2.450 -0.061 -0.921 0.00 0.00 C+0 HETATM 91 O UNK 0 1.902 -1.042 -0.048 0.00 0.00 O+0 HETATM 92 C UNK 0 0.073 0.602 -1.692 0.00 0.00 C+0 HETATM 93 C UNK 0 0.142 -0.223 -2.993 0.00 0.00 C+0 HETATM 94 C UNK 0 -1.155 -1.008 -3.215 0.00 0.00 C+0 HETATM 95 C UNK 0 -2.455 -0.154 -3.233 0.00 0.00 C+0 HETATM 96 C UNK 0 -2.470 0.605 -4.596 0.00 0.00 C+0 HETATM 97 C UNK 0 -3.807 -1.095 -3.090 0.00 0.00 C+0 HETATM 98 C UNK 0 -3.759 -1.923 -1.765 0.00 0.00 C+0 HETATM 99 C UNK 0 -3.929 -2.085 -4.312 0.00 0.00 C+0 HETATM 100 O UNK 0 -3.047 -3.212 -4.147 0.00 0.00 O+0 HETATM 101 C UNK 0 -5.341 -2.659 -4.575 0.00 0.00 C+0 HETATM 102 O UNK 0 -5.657 -3.630 -3.574 0.00 0.00 O+0 HETATM 103 H UNK 0 -14.267 -5.164 -5.462 0.00 0.00 H+0 HETATM 104 H UNK 0 -13.589 -6.674 -6.093 0.00 0.00 H+0 HETATM 105 H UNK 0 -14.146 -6.575 -4.414 0.00 0.00 H+0 HETATM 106 H UNK 0 -11.680 -6.509 -4.415 0.00 0.00 H+0 HETATM 107 H UNK 0 -12.511 -2.489 -4.403 0.00 0.00 H+0 HETATM 108 H UNK 0 -11.672 -2.656 -5.963 0.00 0.00 H+0 HETATM 109 H UNK 0 -13.278 -3.325 -5.755 0.00 0.00 H+0 HETATM 110 H UNK 0 -8.072 -3.696 -3.377 0.00 0.00 H+0 HETATM 111 H UNK 0 -8.509 -1.414 -5.338 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.739 -3.416 -9.807 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.398 -5.030 -10.007 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.479 -3.701 -9.583 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.959 -5.587 -6.265 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.427 -6.883 -9.033 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.201 -7.394 -7.863 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.923 -7.507 -7.461 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.928 0.093 -6.041 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.228 0.012 -5.651 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.632 -1.243 -7.617 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.032 0.195 -3.636 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.611 -2.183 -1.789 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.199 -0.604 -1.350 0.00 0.00 H+0 HETATM 125 H UNK 0 -9.482 0.136 -1.927 0.00 0.00 H+0 HETATM 126 H UNK 0 -10.571 -0.881 -2.871 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.248 -0.033 -3.668 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.202 -2.854 -1.419 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.573 -3.405 -1.009 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.171 -1.866 -0.376 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.856 1.687 -2.407 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.582 2.638 -2.670 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.880 2.132 -1.018 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.527 0.257 -1.131 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.200 2.424 -3.670 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.317 3.644 -2.428 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.741 3.163 -3.277 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.587 1.681 0.350 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.889 3.216 -0.447 0.00 0.00 H+0 HETATM 140 H UNK 0 0.515 3.756 -0.445 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.036 3.334 1.138 0.00 0.00 H+0 HETATM 142 H UNK 0 0.873 1.052 0.941 0.00 0.00 H+0 HETATM 143 H UNK 0 1.454 2.586 2.524 0.00 0.00 H+0 HETATM 144 H UNK 0 2.871 5.515 3.559 0.00 0.00 H+0 HETATM 145 H UNK 0 5.216 5.473 4.073 0.00 0.00 H+0 HETATM 146 H UNK 0 5.006 5.516 2.301 0.00 0.00 H+0 HETATM 147 H UNK 0 7.120 4.323 4.329 0.00 0.00 H+0 HETATM 148 H UNK 0 8.511 4.830 0.545 0.00 0.00 H+0 HETATM 149 H UNK 0 7.285 3.591 0.742 0.00 0.00 H+0 HETATM 150 H UNK 0 10.227 3.561 1.480 0.00 0.00 H+0 HETATM 151 H UNK 0 9.678 1.267 1.074 0.00 0.00 H+0 HETATM 152 H UNK 0 9.628 3.223 3.711 0.00 0.00 H+0 HETATM 153 H UNK 0 9.906 1.601 5.109 0.00 0.00 H+0 HETATM 154 H UNK 0 12.198 1.682 6.136 0.00 0.00 H+0 HETATM 155 H UNK 0 14.348 0.463 6.240 0.00 0.00 H+0 HETATM 156 H UNK 0 14.193 1.311 4.677 0.00 0.00 H+0 HETATM 157 H UNK 0 14.923 -0.758 4.353 0.00 0.00 H+0 HETATM 158 H UNK 0 12.422 -0.993 6.885 0.00 0.00 H+0 HETATM 159 H UNK 0 9.878 -0.156 7.199 0.00 0.00 H+0 HETATM 160 H UNK 0 10.346 -2.108 6.043 0.00 0.00 H+0 HETATM 161 H UNK 0 12.460 -1.540 4.301 0.00 0.00 H+0 HETATM 162 H UNK 0 9.435 -1.069 3.791 0.00 0.00 H+0 HETATM 163 H UNK 0 8.001 0.188 5.124 0.00 0.00 H+0 HETATM 164 H UNK 0 7.125 1.791 2.651 0.00 0.00 H+0 HETATM 165 H UNK 0 6.424 1.919 4.802 0.00 0.00 H+0 HETATM 166 H UNK 0 3.693 4.031 5.457 0.00 0.00 H+0 HETATM 167 H UNK 0 2.117 3.634 6.944 0.00 0.00 H+0 HETATM 168 H UNK 0 1.474 1.668 8.204 0.00 0.00 H+0 HETATM 169 H UNK 0 0.099 -0.500 8.254 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.175 -0.276 6.510 0.00 0.00 H+0 HETATM 171 H UNK 0 2.285 -0.601 7.867 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.470 1.867 7.295 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.721 2.293 9.551 0.00 0.00 H+0 HETATM 174 H UNK 0 0.206 3.978 8.756 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.621 5.226 8.084 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.742 4.006 5.835 0.00 0.00 H+0 HETATM 177 H UNK 0 0.599 5.828 5.793 0.00 0.00 H+0 HETATM 178 H UNK 0 2.686 1.548 4.816 0.00 0.00 H+0 HETATM 179 H UNK 0 4.537 0.876 5.268 0.00 0.00 H+0 HETATM 180 H UNK 0 4.420 1.866 2.381 0.00 0.00 H+0 HETATM 181 H UNK 0 5.061 -0.011 2.928 0.00 0.00 H+0 HETATM 182 H UNK 0 5.471 -2.498 0.779 0.00 0.00 H+0 HETATM 183 H UNK 0 3.239 -3.559 0.627 0.00 0.00 H+0 HETATM 184 H UNK 0 3.208 -3.820 2.368 0.00 0.00 H+0 HETATM 185 H UNK 0 3.930 -5.643 1.256 0.00 0.00 H+0 HETATM 186 H UNK 0 6.250 -3.685 2.897 0.00 0.00 H+0 HETATM 187 H UNK 0 7.410 -2.017 2.056 0.00 0.00 H+0 HETATM 188 H UNK 0 5.778 -2.083 4.955 0.00 0.00 H+0 HETATM 189 H UNK 0 4.262 -3.480 5.674 0.00 0.00 H+0 HETATM 190 H UNK 0 2.936 -1.972 3.998 0.00 0.00 H+0 HETATM 191 H UNK 0 2.901 -0.759 5.651 0.00 0.00 H+0 HETATM 192 H UNK 0 1.722 3.038 -2.235 0.00 0.00 H+0 HETATM 193 H UNK 0 2.268 1.619 -3.138 0.00 0.00 H+0 HETATM 194 H UNK 0 3.223 2.258 -1.807 0.00 0.00 H+0 HETATM 195 H UNK 0 2.715 -0.561 -1.857 0.00 0.00 H+0 HETATM 196 H UNK 0 3.396 0.295 -0.494 0.00 0.00 H+0 HETATM 197 H UNK 0 2.482 -1.031 0.743 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.260 -0.111 -0.921 0.00 0.00 H+0 HETATM 199 H UNK 0 0.947 -0.961 -2.940 0.00 0.00 H+0 HETATM 200 H UNK 0 0.366 0.398 -3.863 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.193 -1.756 -2.420 0.00 0.00 H+0 HETATM 202 H UNK 0 -1.057 -1.569 -4.151 0.00 0.00 H+0 HETATM 203 H UNK 0 -2.381 -0.073 -5.449 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.375 1.200 -4.743 0.00 0.00 H+0 HETATM 205 H UNK 0 -1.626 1.281 -4.708 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.587 -2.627 -1.684 0.00 0.00 H+0 HETATM 207 H UNK 0 -2.859 -2.533 -1.672 0.00 0.00 H+0 HETATM 208 H UNK 0 -3.828 -1.295 -0.872 0.00 0.00 H+0 HETATM 209 H UNK 0 -3.622 -1.590 -5.233 0.00 0.00 H+0 HETATM 210 H UNK 0 -2.932 -3.611 -5.029 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.292 -3.233 -5.508 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.823 -4.117 -3.410 0.00 0.00 H+0 CONECT 1 2 103 104 105 CONECT 2 3 1 106 CONECT 3 5 2 4 CONECT 4 3 107 108 109 CONECT 5 7 6 3 CONECT 6 5 CONECT 7 8 5 CONECT 8 9 22 7 110 CONECT 9 17 8 10 111 CONECT 10 9 11 CONECT 11 10 13 12 CONECT 12 11 CONECT 13 11 14 15 CONECT 14 13 112 113 114 CONECT 15 13 16 115 CONECT 16 15 116 117 118 CONECT 17 101 20 9 18 CONECT 18 17 19 119 120 CONECT 19 18 121 CONECT 20 25 17 21 122 CONECT 21 22 20 123 124 CONECT 22 8 21 23 24 CONECT 23 22 125 126 127 CONECT 24 22 128 129 130 CONECT 25 26 97 20 CONECT 26 25 27 131 CONECT 27 28 26 132 133 CONECT 28 29 95 27 134 CONECT 29 28 31 92 30 CONECT 30 29 135 136 137 CONECT 31 29 32 138 139 CONECT 32 33 31 140 141 CONECT 33 88 34 32 142 CONECT 34 33 35 CONECT 35 75 36 34 143 CONECT 36 37 35 CONECT 37 60 36 38 144 CONECT 38 39 37 145 146 CONECT 39 38 40 CONECT 40 58 41 39 147 CONECT 41 42 40 CONECT 42 43 41 148 149 CONECT 43 45 42 44 150 CONECT 44 43 151 CONECT 45 58 43 46 152 CONECT 46 45 47 CONECT 47 48 56 46 153 CONECT 48 49 47 CONECT 49 48 52 50 154 CONECT 50 51 49 155 156 CONECT 51 50 157 CONECT 52 53 54 49 158 CONECT 53 52 159 CONECT 54 55 56 52 160 CONECT 55 54 161 CONECT 56 57 47 54 162 CONECT 57 56 163 CONECT 58 40 45 59 164 CONECT 59 58 165 CONECT 60 73 37 61 166 CONECT 61 60 62 CONECT 62 71 63 61 167 CONECT 63 64 62 CONECT 64 67 63 65 168 CONECT 65 66 64 169 170 CONECT 66 65 171 CONECT 67 69 64 68 172 CONECT 68 67 173 CONECT 69 71 67 70 174 CONECT 70 69 175 CONECT 71 62 69 72 176 CONECT 72 71 177 CONECT 73 75 60 74 178 CONECT 74 73 179 CONECT 75 35 73 76 180 CONECT 76 75 77 CONECT 77 86 78 76 181 CONECT 78 79 77 CONECT 79 82 78 80 182 CONECT 80 81 79 183 184 CONECT 81 80 185 CONECT 82 84 79 83 186 CONECT 83 82 187 CONECT 84 86 82 85 188 CONECT 85 84 189 CONECT 86 77 84 87 190 CONECT 87 86 191 CONECT 88 33 92 89 90 CONECT 89 88 192 193 194 CONECT 90 88 91 195 196 CONECT 91 90 197 CONECT 92 93 88 29 198 CONECT 93 92 94 199 200 CONECT 94 93 95 201 202 CONECT 95 94 28 96 97 CONECT 96 95 203 204 205 CONECT 97 98 25 99 95 CONECT 98 97 206 207 208 CONECT 99 101 97 100 209 CONECT 100 99 210 CONECT 101 99 17 102 211 CONECT 102 101 212 CONECT 103 1 CONECT 104 1 CONECT 105 1 CONECT 106 2 CONECT 107 4 CONECT 108 4 CONECT 109 4 CONECT 110 8 CONECT 111 9 CONECT 112 14 CONECT 113 14 CONECT 114 14 CONECT 115 15 CONECT 116 16 CONECT 117 16 CONECT 118 16 CONECT 119 18 CONECT 120 18 CONECT 121 19 CONECT 122 20 CONECT 123 21 CONECT 124 21 CONECT 125 23 CONECT 126 23 CONECT 127 23 CONECT 128 24 CONECT 129 24 CONECT 130 24 CONECT 131 26 CONECT 132 27 CONECT 133 27 CONECT 134 28 CONECT 135 30 CONECT 136 30 CONECT 137 30 CONECT 138 31 CONECT 139 31 CONECT 140 32 CONECT 141 32 CONECT 142 33 CONECT 143 35 CONECT 144 37 CONECT 145 38 CONECT 146 38 CONECT 147 40 CONECT 148 42 CONECT 149 42 CONECT 150 43 CONECT 151 44 CONECT 152 45 CONECT 153 47 CONECT 154 49 CONECT 155 50 CONECT 156 50 CONECT 157 51 CONECT 158 52 CONECT 159 53 CONECT 160 54 CONECT 161 55 CONECT 162 56 CONECT 163 57 CONECT 164 58 CONECT 165 59 CONECT 166 60 CONECT 167 62 CONECT 168 64 CONECT 169 65 CONECT 170 65 CONECT 171 66 CONECT 172 67 CONECT 173 68 CONECT 174 69 CONECT 175 70 CONECT 176 71 CONECT 177 72 CONECT 178 73 CONECT 179 74 CONECT 180 75 CONECT 181 77 CONECT 182 79 CONECT 183 80 CONECT 184 80 CONECT 185 81 CONECT 186 82 CONECT 187 83 CONECT 188 84 CONECT 189 85 CONECT 190 86 CONECT 191 87 CONECT 192 89 CONECT 193 89 CONECT 194 89 CONECT 195 90 CONECT 196 90 CONECT 197 91 CONECT 198 92 CONECT 199 93 CONECT 200 93 CONECT 201 94 CONECT 202 94 CONECT 203 96 CONECT 204 96 CONECT 205 96 CONECT 206 98 CONECT 207 98 CONECT 208 98 CONECT 209 99 CONECT 210 100 CONECT 211 101 CONECT 212 102 MASTER 0 0 0 0 0 0 0 0 212 0 442 0 END SMILES for NP0041322 (antonioside E)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]54C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0041322 (antonioside E)InChI=1S/C69H110O33/c1-11-27(3)57(89)101-55-56(102-58(90)28(4)12-2)69(26-74)30(19-64(55,5)6)29-13-14-37-65(7)17-16-38(66(8,25-73)36(65)15-18-67(37,9)68(29,10)53(87)54(69)88)97-63-52(100-62-47(84)44(81)41(78)34(22-72)95-62)48(85)51(99-61-46(83)43(80)40(77)33(21-71)94-61)35(96-63)24-92-59-49(86)50(31(75)23-91-59)98-60-45(82)42(79)39(76)32(20-70)93-60/h11-13,30-56,59-63,70-88H,14-26H2,1-10H3/b27-11+,28-12+/t30-,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-,59-,60-,61-,62-,63-,65-,66-,67+,68-,69-/m0/s1 3D Structure for NP0041322 (antonioside E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C69H110O33 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1467.6060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1466.69294 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,4R,4aR,5S,6R,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,6-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,4R,4aR,5S,6R,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,6-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]54C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([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/C69H110O33/c1-11-27(3)57(89)101-55-56(102-58(90)28(4)12-2)69(26-74)30(19-64(55,5)6)29-13-14-37-65(7)17-16-38(66(8,25-73)36(65)15-18-67(37,9)68(29,10)53(87)54(69)88)97-63-52(100-62-47(84)44(81)41(78)34(22-72)95-62)48(85)51(99-61-46(83)43(80)40(77)33(21-71)94-61)35(96-63)24-92-59-49(86)50(31(75)23-91-59)98-60-45(82)42(79)39(76)32(20-70)93-60/h11-13,30-56,59-63,70-88H,14-26H2,1-10H3/b27-11+,28-12+/t30-,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-,59-,60-,61-,62-,63-,65-,66-,67+,68-,69-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CGQRHKWREGWDAA-KQXOCYSWSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 101574432 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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