Showing NP-Card for brachyposide A (NP0038444)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:07:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:11:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0038444 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | brachyposide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | brachyposide A is found in Acanthopanax brachypus HARMS. brachyposide A was first documented in 2009 (Hu, H.-B., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0038444 (brachyposide A)
Mrv1652306202123073D
213224 0 0 0 0 999 V2000
3.8873 1.8950 3.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
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67172 1 0 0 0 0
67173 1 0 0 0 0
68174 1 0 0 0 0
68175 1 0 0 0 0
25133 1 0 0 0 0
25134 1 0 0 0 0
24130 1 0 0 0 0
24131 1 0 0 0 0
24132 1 0 0 0 0
63165 1 0 0 0 0
63166 1 0 0 0 0
63167 1 0 0 0 0
64168 1 0 0 0 0
64169 1 0 0 0 0
72179 1 0 0 0 0
72180 1 0 0 0 0
72181 1 0 0 0 0
26135 1 6 0 0 0
28137 1 6 0 0 0
12113 1 0 0 0 0
12114 1 0 0 0 0
13115 1 0 0 0 0
13116 1 0 0 0 0
17123 1 0 0 0 0
17124 1 0 0 0 0
15117 1 0 0 0 0
15118 1 0 0 0 0
15119 1 0 0 0 0
70176 1 0 0 0 0
70177 1 0 0 0 0
70178 1 0 0 0 0
75185 1 0 0 0 0
16120 1 0 0 0 0
16121 1 0 0 0 0
16122 1 0 0 0 0
27136 1 0 0 0 0
65170 1 0 0 0 0
35140 1 0 0 0 0
51154 1 1 0 0 0
56159 1 6 0 0 0
57160 1 0 0 0 0
58161 1 1 0 0 0
59162 1 0 0 0 0
60163 1 6 0 0 0
61164 1 0 0 0 0
54156 1 0 0 0 0
54157 1 0 0 0 0
53155 1 1 0 0 0
55158 1 0 0 0 0
M END
3D MOL for NP0038444 (brachyposide A)
RDKit 3D
213224 0 0 0 0 0 0 0 0999 V2000
3.8873 1.8950 3.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1670 3.1583 3.1094 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1041 4.1210 2.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8916 4.7495 3.5952 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7551 5.7338 3.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6327 5.1653 2.0049 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1157 5.5216 0.5809 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4908 4.4573 -0.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7051 4.3408 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6880 4.9969 -1.6033 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3104 3.3471 -2.4383 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4944 4.0985 -3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0611 4.8463 -4.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5266 3.8864 -5.4838 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5383 4.6589 -6.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6876 3.3985 -6.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8217 2.6505 -4.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2078 2.9854 -3.4831 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1631 1.9703 -3.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 2.1937 -3.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7000 1.3575 -2.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0857 -0.0036 -2.3138 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8382 -0.8751 -1.8347 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0736 -0.1098 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6306 -7.1350 -0.7602 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2405 -3.2597 -0.7974 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2366 -3.0562 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8732 -4.6892 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 -5.6492 -0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3603 -2.2174 -1.2191 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4119 -1.9520 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6253 -1.2099 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 0.1692 -1.3131 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9213 1.1376 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5831 0.7781 -2.1293 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1890 -0.3035 -3.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6862 1.2404 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8277 2.0838 -1.6998 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6391 1.2469 -2.5239 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7133 6.7342 0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8316 7.7484 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9117 7.3386 2.0739 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2015 7.8279 1.6689 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0109 5.8076 2.1833 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5836 5.4497 3.4496 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0086 5.5022 4.6050 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8115 6.0757 5.6551 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9806 4.5628 5.2350 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6369 3.6857 6.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2159 3.7643 4.1713 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3110 4.6875 3.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0087 4.1254 3.3027 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0667 2.9852 2.4502 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0977 3.3173 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5167 3.8218 0.7987 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3975 2.7021 0.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0682 4.6587 1.9724 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8708 5.7348 1.4444 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2504 5.4002 1.3125 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4359 4.3905 0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3220 4.9288 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1211 6.0322 -0.0184 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6128 6.9928 -0.9591 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3187 5.4728 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2824 4.9805 -0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0397 6.6392 0.8612 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5750 7.4029 1.9409 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9084 5.2577 2.7753 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4025 6.0328 3.8819 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1688 1.1049 3.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5097 2.0653 4.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5609 1.5292 2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5733 2.8718 2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5337 4.0249 4.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7124 4.0800 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0277 5.6570 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2977 3.4107 -3.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9532 4.8162 -2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2940 5.5813 -4.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9057 5.4302 -4.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0150 5.5402 -6.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1713 4.0312 -7.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6674 5.0026 -5.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3284 2.7132 -7.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1840 4.2373 -6.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4453 2.8685 -5.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0529 2.2698 -5.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5504 1.8417 -4.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6367 3.9067 -3.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6152 3.0678 -3.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1134 1.9615 -2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 1.2025 -3.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 -0.5912 -3.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3184 -0.0533 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3035 0.9005 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5128 -1.0285 -4.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2298 -3.2662 -3.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1113 -6.5048 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9866 -1.3963 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7728 -2.8993 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3702 -1.0949 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0750 -1.8764 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8567 2.1806 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6565 1.0841 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9814 0.8980 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7263 -1.0716 -2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9098 0.1012 -3.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4352 -0.8063 -3.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1145 0.3556 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2543 1.8532 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4728 2.3708 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5624 1.5426 -2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1034 8.6817 0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8583 7.8974 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7119 7.8032 3.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2862 7.6590 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6972 5.4126 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3908 5.9922 3.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 6.3279 4.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5597 6.5112 5.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2779 5.1590 5.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2016 4.2748 6.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6545 2.9591 4.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
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90 89 1 0
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23 25 1 0
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28 29 1 0
62 63 1 1
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71 72 1 6
25 26 1 0
26 28 1 0
18 11 1 0
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18 17 1 0
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12 13 1 0
13 14 1 0
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69 70 1 1
19 18 1 0
74 75 1 0
71 73 1 0
73 74 1 0
11 9 1 1
74 11 1 0
14 16 1 0
22 69 1 0
22 21 1 0
69 71 1 0
19 20 2 0
20 21 1 0
23 66 1 0
23 22 1 0
66 67 1 0
67 68 1 0
68 69 1 0
28 62 1 0
62 66 1 0
9 8 1 0
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26 27 1 0
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64 65 1 0
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102103 1 0
18125 1 6
82 84 1 0
66171 1 6
84 86 1 0
9 10 2 0
86 2 1 0
32 33 1 0
2 3 1 0
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3 4 1 0
33 35 1 0
4 82 1 0
4 5 1 0
2 1 1 0
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82 83 1 0
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6 5 1 0
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51 50 1 0
102210 1 6
95203 1 1
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100207 1 0
100208 1 0
103211 1 0
101209 1 0
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104212 1 6
105213 1 0
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83193 1 0
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2109 1 6
1106 1 0
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4110 1 1
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81191 1 0
79189 1 0
78188 1 1
7112 1 1
77186 1 0
77187 1 0
6111 1 6
80190 1 6
46150 1 0
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44148 1 0
43147 1 1
40144 1 6
47151 1 1
48152 1 0
42145 1 0
42146 1 0
37142 1 0
38143 1 6
36141 1 1
30138 1 6
49153 1 1
32139 1 1
73182 1 0
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21127 1 0
21128 1 0
67172 1 0
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68174 1 0
68175 1 0
25133 1 0
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63165 1 0
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64168 1 0
64169 1 0
72179 1 0
72180 1 0
72181 1 0
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12113 1 0
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13115 1 0
13116 1 0
17123 1 0
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15117 1 0
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70176 1 0
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70178 1 0
75185 1 0
16120 1 0
16121 1 0
16122 1 0
27136 1 0
65170 1 0
35140 1 0
51154 1 1
56159 1 6
57160 1 0
58161 1 1
59162 1 0
60163 1 6
61164 1 0
54156 1 0
54157 1 0
53155 1 1
55158 1 0
M END
3D SDF for NP0038444 (brachyposide A)
Mrv1652306202123073D
213224 0 0 0 0 999 V2000
3.8873 1.8950 3.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1670 3.1583 3.1094 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1041 4.1210 2.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8916 4.7495 3.5952 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7551 5.7338 3.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6327 5.1653 2.0049 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1157 5.5216 0.5809 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0038444
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)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[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]8([H])O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C68H108O37/c1-24-45(98-55-44(86)46(30(75)20-93-55)99-60-51(87)67(91,22-71)23-95-60)39(81)42(84)56(96-24)102-49-36(78)29(74)19-94-58(49)105-61(90)68-13-12-62(2,3)14-26(68)25-8-9-33-63(4)15-27(72)52(64(5,21-70)32(63)10-11-65(33,6)66(25,7)16-34(68)76)104-59-50(103-57-41(83)38(80)37(79)31(17-69)97-57)47(43(85)48(101-59)53(88)89)100-54-40(82)35(77)28(73)18-92-54/h8,24,26-52,54-60,69-87,91H,9-23H2,1-7H3,(H,88,89)/t24-,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-,54-,55-,56-,57-,58-,59-,60-,63-,64-,65+,66+,67-,68+/m0/s1
> <INCHI_KEY>
MDMBPHJYFURQOZ-MPODTJFFSA-N
> <FORMULA>
C68H108O37
> <MOLECULAR_WEIGHT>
1517.575
> <EXACT_MASS>
1516.656944418
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_ATOM_COUNT>
213
> <JCHEM_AVERAGE_POLARIZABILITY>
154.40157251030394
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2S,3R,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4R,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2,8-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-0.27
> <JCHEM_LOGP>
-6.132208448333328
> <ALOGPS_LOGS>
-2.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.5141718426049
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2887142755779823
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9470644577442373
> <JCHEM_POLAR_SURFACE_AREA>
588.1900000000003
> <JCHEM_REFRACTIVITY>
339.8802999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.66e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2S,3R,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4R,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2,8-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0038444 (brachyposide A)
RDKit 3D
213224 0 0 0 0 0 0 0 0999 V2000
3.8873 1.8950 3.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1670 3.1583 3.1094 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1041 4.1210 2.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8916 4.7495 3.5952 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7551 5.7338 3.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6327 5.1653 2.0049 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1157 5.5216 0.5809 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4908 4.4573 -0.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7051 4.3408 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6880 4.9969 -1.6033 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3104 3.3471 -2.4383 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4944 4.0985 -3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0611 4.8463 -4.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5266 3.8864 -5.4838 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5383 4.6589 -6.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6876 3.3985 -6.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8217 2.6505 -4.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2078 2.9854 -3.4831 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1631 1.9703 -3.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 2.1937 -3.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7000 1.3575 -2.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0857 -0.0036 -2.3138 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8382 -0.8751 -1.8347 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0736 -0.1098 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0464 -1.2010 -3.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5595 -2.6420 -3.1654 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6453 -2.6813 -4.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9674 -3.2614 -1.8125 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1164 -2.5716 -1.2809 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3561 -3.2467 -1.5273 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4493 -2.3296 -1.4412 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4834 -1.6005 -0.2086 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6947 -0.2863 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 0.3269 -1.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2705 0.2192 0.8462 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 -2.4485 1.0186 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9494 -2.0637 2.1124 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2687 -3.9549 0.7489 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6736 -4.7466 1.8024 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5158 -5.0363 2.9147 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4098 -3.9814 3.8872 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2771 -4.1464 4.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4976 -5.3524 5.6682 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1766 -4.9601 6.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3453 -6.4345 4.9842 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0224 -7.7318 5.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1000 -6.4191 3.4802 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8325 -7.4835 2.8511 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5834 -4.4182 -0.5540 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4470 -5.3854 -1.2015 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1984 -6.7279 -0.7686 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9708 -7.2068 -1.3167 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6754 -8.5551 -0.9081 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3167 -8.9639 -1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2381 -8.2403 -0.8984 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7795 -9.5148 -1.3779 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5502 -10.8387 -0.8878 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1448 -9.0311 -0.8845 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1679 -9.8722 -1.4420 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3705 -7.5787 -1.2872 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6306 -7.1350 -0.7602 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2405 -3.2597 -0.7974 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2366 -3.0562 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8732 -4.6892 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 -5.6492 -0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3603 -2.2174 -1.2191 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4119 -1.9520 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6253 -1.2099 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 0.1692 -1.3131 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9213 1.1376 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5831 0.7781 -2.1293 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1890 -0.3035 -3.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6862 1.2404 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8277 2.0838 -1.6998 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6391 1.2469 -2.5239 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7133 6.7342 0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8316 7.7484 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9117 7.3386 2.0739 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2015 7.8279 1.6689 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0109 5.8076 2.1833 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5836 5.4497 3.4496 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0086 5.5022 4.6050 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8115 6.0757 5.6551 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9806 4.5628 5.2350 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6369 3.6857 6.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2159 3.7643 4.1713 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3110 4.6875 3.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0087 4.1254 3.3027 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0667 2.9852 2.4502 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0977 3.3173 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5167 3.8218 0.7987 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3975 2.7021 0.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0682 4.6587 1.9724 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8708 5.7348 1.4444 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2504 5.4002 1.3125 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4359 4.3905 0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3220 4.9288 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1211 6.0322 -0.0184 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6128 6.9928 -0.9591 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3187 5.4728 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2824 4.9805 -0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0397 6.6392 0.8612 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5750 7.4029 1.9409 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9084 5.2577 2.7753 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4025 6.0328 3.8819 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1688 1.1049 3.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5097 2.0653 4.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5609 1.5292 2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5733 2.8718 2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5337 4.0249 4.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7124 4.0800 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0277 5.6570 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2977 3.4107 -3.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9532 4.8162 -2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2940 5.5813 -4.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9057 5.4302 -4.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0150 5.5402 -6.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1713 4.0312 -7.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6674 5.0026 -5.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3284 2.7132 -7.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1840 4.2373 -6.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4453 2.8685 -5.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0529 2.2698 -5.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5504 1.8417 -4.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6367 3.9067 -3.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6152 3.0678 -3.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1134 1.9615 -2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 1.2025 -3.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 -0.5912 -3.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0417 -0.5920 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3184 -0.0533 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3035 0.9005 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8852 -0.4946 -3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5128 -1.0285 -4.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2298 -3.2662 -3.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3100 -2.0409 -3.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2668 -4.2958 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3759 -3.6233 -2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5252 -1.2732 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8113 1.0729 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0665 -2.2461 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6314 -2.5446 2.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3396 -4.1924 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5628 -5.0842 2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1668 -3.2264 5.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3760 -4.2701 4.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5289 -5.7483 5.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9154 -4.3756 6.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4142 -6.2924 5.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1132 -7.6600 6.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0434 -6.6254 3.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7123 -8.2532 3.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6265 -4.9009 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1679 -6.7577 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5875 -8.5724 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2849 -8.7416 -2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1133 -10.0294 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2568 -8.4666 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7914 -9.5729 -2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3775 -11.3270 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2250 -9.1503 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0074 -9.4056 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4489 -7.5018 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6648 -6.1776 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0411 -3.7490 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6134 -2.0502 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5727 -3.2396 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7894 -4.7643 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1161 -4.9559 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1113 -6.5048 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9193 -2.7070 -2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9866 -1.3963 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7728 -2.8993 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3702 -1.0949 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0750 -1.8764 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8567 2.1806 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6565 1.0841 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9814 0.8980 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7263 -1.0716 -2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9098 0.1012 -3.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4352 -0.8063 -3.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1145 0.3556 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2543 1.8532 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4728 2.3708 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5624 1.5426 -2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1034 8.6817 0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8583 7.8974 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7119 7.8032 3.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2862 7.6590 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6972 5.4126 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3908 5.9922 3.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 6.3279 4.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5597 6.5112 5.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2779 5.1590 5.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2016 4.2748 6.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6545 2.9591 4.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3773 3.7875 4.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6514 4.0684 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1057 2.4166 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5085 4.3947 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2433 3.1238 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6853 4.0486 2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6339 5.0233 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9413 4.1232 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7131 5.3209 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4129 6.5797 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8151 6.2625 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0357 4.6587 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0189 4.6123 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3934 7.3129 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9548 8.2047 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3471 5.9590 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6308 6.4907 4.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
90 89 1 0
89 88 1 0
91 92 1 0
78 80 1 0
80 6 1 0
6 7 1 0
7 76 1 0
76 77 1 0
77 78 1 0
7 8 1 0
80 81 1 0
93 94 1 0
104105 1 0
100101 1 0
98102 1 0
102 95 1 0
95 96 1 0
96 97 1 0
43 45 1 0
40 39 1 0
38 49 1 0
49 30 1 0
30 31 1 0
31 32 1 0
32 36 1 0
36 38 1 0
36 37 1 0
30 29 1 0
49 50 1 0
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45 47 1 0
47 40 1 0
40 41 1 0
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42 43 1 0
23 25 1 0
23 24 1 1
28 29 1 0
62 63 1 1
62 64 1 0
71 72 1 6
25 26 1 0
26 28 1 0
18 11 1 0
19 71 1 0
18 17 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 17 1 0
14 15 1 6
69 70 1 1
19 18 1 0
74 75 1 0
71 73 1 0
73 74 1 0
11 9 1 1
74 11 1 0
14 16 1 0
22 69 1 0
22 21 1 0
69 71 1 0
19 20 2 0
20 21 1 0
23 66 1 0
23 22 1 0
66 67 1 0
67 68 1 0
68 69 1 0
28 62 1 0
62 66 1 0
9 8 1 0
97 98 1 0
26 27 1 0
98 99 1 6
64 65 1 0
98100 1 0
22129 1 6
102103 1 0
18125 1 6
82 84 1 0
66171 1 6
84 86 1 0
9 10 2 0
86 2 1 0
32 33 1 0
2 3 1 0
33 34 2 0
3 4 1 0
33 35 1 0
4 82 1 0
4 5 1 0
2 1 1 0
86 87 1 0
84 85 1 0
95 94 1 0
88104 1 0
104 93 1 0
93 91 1 0
51 60 1 0
60 58 1 0
58 56 1 0
56 53 1 0
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52 51 1 0
56 57 1 0
58 59 1 0
60 61 1 0
91 90 1 0
54 55 1 0
88 87 1 0
82 83 1 0
78 79 1 0
6 5 1 0
45 46 1 0
43 44 1 0
38 39 1 0
53 54 1 0
51 50 1 0
102210 1 6
95203 1 1
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99206 1 0
100207 1 0
100208 1 0
103211 1 0
101209 1 0
88197 1 1
91200 1 6
92201 1 0
93202 1 1
104212 1 6
105213 1 0
90198 1 0
90199 1 0
83193 1 0
82192 1 6
2109 1 6
1106 1 0
1107 1 0
1108 1 0
4110 1 1
86196 1 1
84194 1 1
85195 1 0
81191 1 0
79189 1 0
78188 1 1
7112 1 1
77186 1 0
77187 1 0
6111 1 6
80190 1 6
46150 1 0
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44148 1 0
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40144 1 6
47151 1 1
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42145 1 0
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38143 1 6
36141 1 1
30138 1 6
49153 1 1
32139 1 1
73182 1 0
73183 1 0
74184 1 1
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21127 1 0
21128 1 0
67172 1 0
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25133 1 0
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63165 1 0
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72179 1 0
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26135 1 6
28137 1 6
12113 1 0
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13116 1 0
17123 1 0
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15119 1 0
70176 1 0
70177 1 0
70178 1 0
75185 1 0
16120 1 0
16121 1 0
16122 1 0
27136 1 0
65170 1 0
35140 1 0
51154 1 1
56159 1 6
57160 1 0
58161 1 1
59162 1 0
60163 1 6
61164 1 0
54156 1 0
54157 1 0
53155 1 1
55158 1 0
M END
PDB for NP0038444 (brachyposide A)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 3.887 1.895 3.580 0.00 0.00 C+0 HETATM 2 C UNK 0 3.167 3.158 3.109 0.00 0.00 C+0 HETATM 3 O UNK 0 4.104 4.121 2.594 0.00 0.00 O+0 HETATM 4 C UNK 0 4.892 4.750 3.595 0.00 0.00 C+0 HETATM 5 O UNK 0 5.755 5.734 3.004 0.00 0.00 O+0 HETATM 6 C UNK 0 6.633 5.165 2.005 0.00 0.00 C+0 HETATM 7 C UNK 0 6.116 5.522 0.581 0.00 0.00 C+0 HETATM 8 O UNK 0 6.491 4.457 -0.309 0.00 0.00 O+0 HETATM 9 C UNK 0 5.705 4.341 -1.418 0.00 0.00 C+0 HETATM 10 O UNK 0 4.688 4.997 -1.603 0.00 0.00 O+0 HETATM 11 C UNK 0 6.310 3.347 -2.438 0.00 0.00 C+0 HETATM 12 C UNK 0 7.494 4.098 -3.128 0.00 0.00 C+0 HETATM 13 C UNK 0 7.061 4.846 -4.390 0.00 0.00 C+0 HETATM 14 C UNK 0 6.527 3.886 -5.484 0.00 0.00 C+0 HETATM 15 C UNK 0 5.538 4.659 -6.379 0.00 0.00 C+0 HETATM 16 C UNK 0 7.688 3.398 -6.372 0.00 0.00 C+0 HETATM 17 C UNK 0 5.822 2.651 -4.857 0.00 0.00 C+0 HETATM 18 C UNK 0 5.208 2.985 -3.483 0.00 0.00 C+0 HETATM 19 C UNK 0 4.163 1.970 -3.004 0.00 0.00 C+0 HETATM 20 C UNK 0 2.874 2.194 -3.330 0.00 0.00 C+0 HETATM 21 C UNK 0 1.700 1.357 -2.927 0.00 0.00 C+0 HETATM 22 C UNK 0 2.086 -0.004 -2.314 0.00 0.00 C+0 HETATM 23 C UNK 0 0.838 -0.875 -1.835 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.074 -0.110 -0.854 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.046 -1.201 -3.083 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.560 -2.642 -3.165 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.645 -2.681 -4.095 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.967 -3.261 -1.813 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.116 -2.572 -1.281 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.356 -3.247 -1.527 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.449 -2.330 -1.441 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.483 -1.601 -0.209 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.695 -0.286 -0.331 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.489 0.327 -1.371 0.00 0.00 O+0 HETATM 35 O UNK 0 -3.271 0.219 0.846 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.092 -2.449 1.019 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.949 -2.064 2.112 0.00 0.00 O+0 HETATM 38 C UNK 0 -4.269 -3.955 0.749 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.674 -4.747 1.802 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.516 -5.036 2.915 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.410 -3.981 3.887 0.00 0.00 O+0 HETATM 42 C UNK 0 -3.277 -4.146 4.747 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.498 -5.352 5.668 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.177 -4.960 6.870 0.00 0.00 O+0 HETATM 45 C UNK 0 -4.345 -6.434 4.984 0.00 0.00 C+0 HETATM 46 O UNK 0 -4.022 -7.732 5.508 0.00 0.00 O+0 HETATM 47 C UNK 0 -4.100 -6.419 3.480 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.832 -7.484 2.851 0.00 0.00 O+0 HETATM 49 C UNK 0 -3.583 -4.418 -0.554 0.00 0.00 C+0 HETATM 50 O UNK 0 -4.447 -5.385 -1.202 0.00 0.00 O+0 HETATM 51 C UNK 0 -4.198 -6.728 -0.769 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.971 -7.207 -1.317 0.00 0.00 O+0 HETATM 53 C UNK 0 -2.675 -8.555 -0.908 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.317 -8.964 -1.506 0.00 0.00 C+0 HETATM 55 O UNK 0 -0.238 -8.240 -0.898 0.00 0.00 O+0 HETATM 56 C UNK 0 -3.780 -9.515 -1.378 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.550 -10.839 -0.888 0.00 0.00 O+0 HETATM 58 C UNK 0 -5.145 -9.031 -0.885 0.00 0.00 C+0 HETATM 59 O UNK 0 -6.168 -9.872 -1.442 0.00 0.00 O+0 HETATM 60 C UNK 0 -5.370 -7.579 -1.287 0.00 0.00 C+0 HETATM 61 O UNK 0 -6.631 -7.135 -0.760 0.00 0.00 O+0 HETATM 62 C UNK 0 0.241 -3.260 -0.797 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.237 -3.056 0.662 0.00 0.00 C+0 HETATM 64 C UNK 0 0.873 -4.689 -0.872 0.00 0.00 C+0 HETATM 65 O UNK 0 -0.040 -5.649 -0.354 0.00 0.00 O+0 HETATM 66 C UNK 0 1.360 -2.217 -1.219 0.00 0.00 C+0 HETATM 67 C UNK 0 2.412 -1.952 -0.120 0.00 0.00 C+0 HETATM 68 C UNK 0 3.625 -1.210 -0.682 0.00 0.00 C+0 HETATM 69 C UNK 0 3.293 0.169 -1.313 0.00 0.00 C+0 HETATM 70 C UNK 0 2.921 1.138 -0.154 0.00 0.00 C+0 HETATM 71 C UNK 0 4.583 0.778 -2.129 0.00 0.00 C+0 HETATM 72 C UNK 0 5.189 -0.304 -3.069 0.00 0.00 C+0 HETATM 73 C UNK 0 5.686 1.240 -1.122 0.00 0.00 C+0 HETATM 74 C UNK 0 6.828 2.084 -1.700 0.00 0.00 C+0 HETATM 75 O UNK 0 7.639 1.247 -2.524 0.00 0.00 O+0 HETATM 76 O UNK 0 6.713 6.734 0.069 0.00 0.00 O+0 HETATM 77 C UNK 0 6.832 7.748 1.067 0.00 0.00 C+0 HETATM 78 C UNK 0 7.912 7.339 2.074 0.00 0.00 C+0 HETATM 79 O UNK 0 9.201 7.828 1.669 0.00 0.00 O+0 HETATM 80 C UNK 0 8.011 5.808 2.183 0.00 0.00 C+0 HETATM 81 O UNK 0 8.584 5.450 3.450 0.00 0.00 O+0 HETATM 82 C UNK 0 4.009 5.502 4.605 0.00 0.00 C+0 HETATM 83 O UNK 0 4.811 6.076 5.655 0.00 0.00 O+0 HETATM 84 C UNK 0 2.981 4.563 5.235 0.00 0.00 C+0 HETATM 85 O UNK 0 3.637 3.686 6.160 0.00 0.00 O+0 HETATM 86 C UNK 0 2.216 3.764 4.171 0.00 0.00 C+0 HETATM 87 O UNK 0 1.311 4.688 3.528 0.00 0.00 O+0 HETATM 88 C UNK 0 0.009 4.125 3.303 0.00 0.00 C+0 HETATM 89 O UNK 0 0.067 2.985 2.450 0.00 0.00 O+0 HETATM 90 C UNK 0 -0.098 3.317 1.073 0.00 0.00 C+0 HETATM 91 C UNK 0 -1.517 3.822 0.799 0.00 0.00 C+0 HETATM 92 O UNK 0 -2.397 2.702 0.567 0.00 0.00 O+0 HETATM 93 C UNK 0 -2.068 4.659 1.972 0.00 0.00 C+0 HETATM 94 O UNK 0 -2.871 5.735 1.444 0.00 0.00 O+0 HETATM 95 C UNK 0 -4.250 5.400 1.313 0.00 0.00 C+0 HETATM 96 O UNK 0 -4.436 4.391 0.299 0.00 0.00 O+0 HETATM 97 C UNK 0 -5.322 4.929 -0.700 0.00 0.00 C+0 HETATM 98 C UNK 0 -6.121 6.032 -0.018 0.00 0.00 C+0 HETATM 99 O UNK 0 -6.613 6.993 -0.959 0.00 0.00 O+0 HETATM 100 C UNK 0 -7.319 5.473 0.767 0.00 0.00 C+0 HETATM 101 O UNK 0 -8.282 4.981 -0.172 0.00 0.00 O+0 HETATM 102 C UNK 0 -5.040 6.639 0.861 0.00 0.00 C+0 HETATM 103 O UNK 0 -5.575 7.403 1.941 0.00 0.00 O+0 HETATM 104 C UNK 0 -0.908 5.258 2.775 0.00 0.00 C+0 HETATM 105 O UNK 0 -1.403 6.033 3.882 0.00 0.00 O+0 HETATM 106 H UNK 0 3.169 1.105 3.819 0.00 0.00 H+0 HETATM 107 H UNK 0 4.510 2.065 4.461 0.00 0.00 H+0 HETATM 108 H UNK 0 4.561 1.529 2.798 0.00 0.00 H+0 HETATM 109 H UNK 0 2.573 2.872 2.237 0.00 0.00 H+0 HETATM 110 H UNK 0 5.534 4.025 4.110 0.00 0.00 H+0 HETATM 111 H UNK 0 6.712 4.080 2.148 0.00 0.00 H+0 HETATM 112 H UNK 0 5.028 5.657 0.610 0.00 0.00 H+0 HETATM 113 H UNK 0 8.298 3.411 -3.410 0.00 0.00 H+0 HETATM 114 H UNK 0 7.953 4.816 -2.436 0.00 0.00 H+0 HETATM 115 H UNK 0 6.294 5.581 -4.113 0.00 0.00 H+0 HETATM 116 H UNK 0 7.906 5.430 -4.777 0.00 0.00 H+0 HETATM 117 H UNK 0 6.015 5.540 -6.823 0.00 0.00 H+0 HETATM 118 H UNK 0 5.171 4.031 -7.199 0.00 0.00 H+0 HETATM 119 H UNK 0 4.667 5.003 -5.810 0.00 0.00 H+0 HETATM 120 H UNK 0 7.328 2.713 -7.148 0.00 0.00 H+0 HETATM 121 H UNK 0 8.184 4.237 -6.873 0.00 0.00 H+0 HETATM 122 H UNK 0 8.445 2.869 -5.785 0.00 0.00 H+0 HETATM 123 H UNK 0 5.053 2.270 -5.542 0.00 0.00 H+0 HETATM 124 H UNK 0 6.550 1.842 -4.750 0.00 0.00 H+0 HETATM 125 H UNK 0 4.637 3.907 -3.671 0.00 0.00 H+0 HETATM 126 H UNK 0 2.615 3.068 -3.928 0.00 0.00 H+0 HETATM 127 H UNK 0 1.113 1.962 -2.229 0.00 0.00 H+0 HETATM 128 H UNK 0 1.075 1.202 -3.813 0.00 0.00 H+0 HETATM 129 H UNK 0 2.489 -0.591 -3.149 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.042 -0.592 -0.755 0.00 0.00 H+0 HETATM 131 H UNK 0 0.318 -0.053 0.160 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.304 0.901 -1.196 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.885 -0.495 -3.151 0.00 0.00 H+0 HETATM 134 H UNK 0 0.513 -1.028 -4.012 0.00 0.00 H+0 HETATM 135 H UNK 0 0.230 -3.266 -3.602 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.310 -2.041 -3.775 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.267 -4.296 -2.023 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.376 -3.623 -2.555 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.525 -1.273 -0.094 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.811 1.073 0.631 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.067 -2.246 1.343 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.631 -2.545 2.904 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.340 -4.192 0.696 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.563 -5.084 2.594 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.167 -3.226 5.330 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.376 -4.270 4.135 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.529 -5.748 5.992 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.915 -4.376 6.615 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.414 -6.292 5.188 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.113 -7.660 6.478 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.043 -6.625 3.268 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.712 -8.253 3.446 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.627 -4.901 -0.334 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.168 -6.758 0.325 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.587 -8.572 0.186 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.285 -8.742 -2.577 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.113 -10.029 -1.362 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.257 -8.467 0.051 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.791 -9.573 -2.474 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.378 -11.327 -1.081 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.225 -9.150 0.203 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.007 -9.406 -1.250 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.449 -7.502 -2.379 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.665 -6.178 -0.957 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.041 -3.749 0.926 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.613 -2.050 0.850 0.00 0.00 H+0 HETATM 167 H UNK 0 0.573 -3.240 1.377 0.00 0.00 H+0 HETATM 168 H UNK 0 1.789 -4.764 -0.280 0.00 0.00 H+0 HETATM 169 H UNK 0 1.116 -4.956 -1.907 0.00 0.00 H+0 HETATM 170 H UNK 0 0.111 -6.505 -0.814 0.00 0.00 H+0 HETATM 171 H UNK 0 1.919 -2.707 -2.034 0.00 0.00 H+0 HETATM 172 H UNK 0 1.987 -1.396 0.721 0.00 0.00 H+0 HETATM 173 H UNK 0 2.773 -2.899 0.295 0.00 0.00 H+0 HETATM 174 H UNK 0 4.370 -1.095 0.115 0.00 0.00 H+0 HETATM 175 H UNK 0 4.075 -1.876 -1.425 0.00 0.00 H+0 HETATM 176 H UNK 0 2.857 2.181 -0.478 0.00 0.00 H+0 HETATM 177 H UNK 0 3.656 1.084 0.654 0.00 0.00 H+0 HETATM 178 H UNK 0 1.981 0.898 0.328 0.00 0.00 H+0 HETATM 179 H UNK 0 5.726 -1.072 -2.502 0.00 0.00 H+0 HETATM 180 H UNK 0 5.910 0.101 -3.779 0.00 0.00 H+0 HETATM 181 H UNK 0 4.435 -0.806 -3.680 0.00 0.00 H+0 HETATM 182 H UNK 0 6.114 0.356 -0.634 0.00 0.00 H+0 HETATM 183 H UNK 0 5.254 1.853 -0.327 0.00 0.00 H+0 HETATM 184 H UNK 0 7.473 2.371 -0.860 0.00 0.00 H+0 HETATM 185 H UNK 0 8.562 1.543 -2.445 0.00 0.00 H+0 HETATM 186 H UNK 0 7.103 8.682 0.564 0.00 0.00 H+0 HETATM 187 H UNK 0 5.858 7.897 1.548 0.00 0.00 H+0 HETATM 188 H UNK 0 7.712 7.803 3.045 0.00 0.00 H+0 HETATM 189 H UNK 0 9.286 7.659 0.712 0.00 0.00 H+0 HETATM 190 H UNK 0 8.697 5.413 1.423 0.00 0.00 H+0 HETATM 191 H UNK 0 9.391 5.992 3.541 0.00 0.00 H+0 HETATM 192 H UNK 0 3.494 6.328 4.098 0.00 0.00 H+0 HETATM 193 H UNK 0 5.560 6.511 5.199 0.00 0.00 H+0 HETATM 194 H UNK 0 2.278 5.159 5.830 0.00 0.00 H+0 HETATM 195 H UNK 0 4.202 4.275 6.704 0.00 0.00 H+0 HETATM 196 H UNK 0 1.655 2.959 4.663 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.377 3.788 4.273 0.00 0.00 H+0 HETATM 198 H UNK 0 0.651 4.068 0.795 0.00 0.00 H+0 HETATM 199 H UNK 0 0.106 2.417 0.493 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.508 4.395 -0.136 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.243 3.124 0.280 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.685 4.049 2.646 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.634 5.023 2.268 0.00 0.00 H+0 HETATM 204 H UNK 0 -5.941 4.123 -1.106 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.713 5.321 -1.524 0.00 0.00 H+0 HETATM 206 H UNK 0 -7.413 6.580 -1.347 0.00 0.00 H+0 HETATM 207 H UNK 0 -7.815 6.263 1.340 0.00 0.00 H+0 HETATM 208 H UNK 0 -7.036 4.659 1.442 0.00 0.00 H+0 HETATM 209 H UNK 0 -9.019 4.612 0.350 0.00 0.00 H+0 HETATM 210 H UNK 0 -4.393 7.313 0.284 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.955 8.205 1.534 0.00 0.00 H+0 HETATM 212 H UNK 0 -0.347 5.959 2.144 0.00 0.00 H+0 HETATM 213 H UNK 0 -0.631 6.491 4.261 0.00 0.00 H+0 CONECT 1 2 106 107 108 CONECT 2 86 3 1 109 CONECT 3 2 4 CONECT 4 3 82 5 110 CONECT 5 4 6 CONECT 6 80 7 5 111 CONECT 7 6 76 8 112 CONECT 8 7 9 CONECT 9 11 8 10 CONECT 10 9 CONECT 11 18 12 9 74 CONECT 12 11 13 113 114 CONECT 13 12 14 115 116 CONECT 14 13 17 15 16 CONECT 15 14 117 118 119 CONECT 16 14 120 121 122 CONECT 17 18 14 123 124 CONECT 18 11 17 19 125 CONECT 19 71 18 20 CONECT 20 19 21 126 CONECT 21 22 20 127 128 CONECT 22 69 21 23 129 CONECT 23 25 24 66 22 CONECT 24 23 130 131 132 CONECT 25 23 26 133 134 CONECT 26 25 28 27 135 CONECT 27 26 136 CONECT 28 29 26 62 137 CONECT 29 30 28 CONECT 30 49 31 29 138 CONECT 31 30 32 CONECT 32 31 36 33 139 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 140 CONECT 36 32 38 37 141 CONECT 37 36 142 CONECT 38 49 36 39 143 CONECT 39 40 38 CONECT 40 39 47 41 144 CONECT 41 40 42 CONECT 42 41 43 145 146 CONECT 43 45 42 44 147 CONECT 44 43 148 CONECT 45 43 47 46 149 CONECT 46 45 150 CONECT 47 48 45 40 151 CONECT 48 47 152 CONECT 49 38 30 50 153 CONECT 50 49 51 CONECT 51 60 52 50 154 CONECT 52 53 51 CONECT 53 56 52 54 155 CONECT 54 55 53 156 157 CONECT 55 54 158 CONECT 56 58 53 57 159 CONECT 57 56 160 CONECT 58 60 56 59 161 CONECT 59 58 162 CONECT 60 51 58 61 163 CONECT 61 60 164 CONECT 62 63 64 28 66 CONECT 63 62 165 166 167 CONECT 64 62 65 168 169 CONECT 65 64 170 CONECT 66 23 67 62 171 CONECT 67 66 68 172 173 CONECT 68 67 69 174 175 CONECT 69 70 22 71 68 CONECT 70 69 176 177 178 CONECT 71 72 19 73 69 CONECT 72 71 179 180 181 CONECT 73 71 74 182 183 CONECT 74 75 73 11 184 CONECT 75 74 185 CONECT 76 7 77 CONECT 77 76 78 186 187 CONECT 78 80 77 79 188 CONECT 79 78 189 CONECT 80 78 6 81 190 CONECT 81 80 191 CONECT 82 84 4 83 192 CONECT 83 82 193 CONECT 84 82 86 85 194 CONECT 85 84 195 CONECT 86 84 2 87 196 CONECT 87 86 88 CONECT 88 89 104 87 197 CONECT 89 90 88 CONECT 90 89 91 198 199 CONECT 91 92 93 90 200 CONECT 92 91 201 CONECT 93 94 104 91 202 CONECT 94 93 95 CONECT 95 102 96 94 203 CONECT 96 95 97 CONECT 97 96 98 204 205 CONECT 98 102 97 99 100 CONECT 99 98 206 CONECT 100 101 98 207 208 CONECT 101 100 209 CONECT 102 98 95 103 210 CONECT 103 102 211 CONECT 104 105 88 93 212 CONECT 105 104 213 CONECT 106 1 CONECT 107 1 CONECT 108 1 CONECT 109 2 CONECT 110 4 CONECT 111 6 CONECT 112 7 CONECT 113 12 CONECT 114 12 CONECT 115 13 CONECT 116 13 CONECT 117 15 CONECT 118 15 CONECT 119 15 CONECT 120 16 CONECT 121 16 CONECT 122 16 CONECT 123 17 CONECT 124 17 CONECT 125 18 CONECT 126 20 CONECT 127 21 CONECT 128 21 CONECT 129 22 CONECT 130 24 CONECT 131 24 CONECT 132 24 CONECT 133 25 CONECT 134 25 CONECT 135 26 CONECT 136 27 CONECT 137 28 CONECT 138 30 CONECT 139 32 CONECT 140 35 CONECT 141 36 CONECT 142 37 CONECT 143 38 CONECT 144 40 CONECT 145 42 CONECT 146 42 CONECT 147 43 CONECT 148 44 CONECT 149 45 CONECT 150 46 CONECT 151 47 CONECT 152 48 CONECT 153 49 CONECT 154 51 CONECT 155 53 CONECT 156 54 CONECT 157 54 CONECT 158 55 CONECT 159 56 CONECT 160 57 CONECT 161 58 CONECT 162 59 CONECT 163 60 CONECT 164 61 CONECT 165 63 CONECT 166 63 CONECT 167 63 CONECT 168 64 CONECT 169 64 CONECT 170 65 CONECT 171 66 CONECT 172 67 CONECT 173 67 CONECT 174 68 CONECT 175 68 CONECT 176 70 CONECT 177 70 CONECT 178 70 CONECT 179 72 CONECT 180 72 CONECT 181 72 CONECT 182 73 CONECT 183 73 CONECT 184 74 CONECT 185 75 CONECT 186 77 CONECT 187 77 CONECT 188 78 CONECT 189 79 CONECT 190 80 CONECT 191 81 CONECT 192 82 CONECT 193 83 CONECT 194 84 CONECT 195 85 CONECT 196 86 CONECT 197 88 CONECT 198 90 CONECT 199 90 CONECT 200 91 CONECT 201 92 CONECT 202 93 CONECT 203 95 CONECT 204 97 CONECT 205 97 CONECT 206 99 CONECT 207 100 CONECT 208 100 CONECT 209 101 CONECT 210 102 CONECT 211 103 CONECT 212 104 CONECT 213 105 MASTER 0 0 0 0 0 0 0 0 213 0 448 0 END SMILES for NP0038444 (brachyposide A)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)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[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]8([H])O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0038444 (brachyposide A)InChI=1S/C68H108O37/c1-24-45(98-55-44(86)46(30(75)20-93-55)99-60-51(87)67(91,22-71)23-95-60)39(81)42(84)56(96-24)102-49-36(78)29(74)19-94-58(49)105-61(90)68-13-12-62(2,3)14-26(68)25-8-9-33-63(4)15-27(72)52(64(5,21-70)32(63)10-11-65(33,6)66(25,7)16-34(68)76)104-59-50(103-57-41(83)38(80)37(79)31(17-69)97-57)47(43(85)48(101-59)53(88)89)100-54-40(82)35(77)28(73)18-92-54/h8,24,26-52,54-60,69-87,91H,9-23H2,1-7H3,(H,88,89)/t24-,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-,54-,55-,56-,57-,58-,59-,60-,63-,64-,65+,66+,67-,68+/m0/s1 3D Structure for NP0038444 (brachyposide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C68H108O37 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1517.5750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1516.65694 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(2S,3R,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4R,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2,8-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(2S,3R,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4R,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2,8-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)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[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]8([H])O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H108O37/c1-24-45(98-55-44(86)46(30(75)20-93-55)99-60-51(87)67(91,22-71)23-95-60)39(81)42(84)56(96-24)102-49-36(78)29(74)19-94-58(49)105-61(90)68-13-12-62(2,3)14-26(68)25-8-9-33-63(4)15-27(72)52(64(5,21-70)32(63)10-11-65(33,6)66(25,7)16-34(68)76)104-59-50(103-57-41(83)38(80)37(79)31(17-69)97-57)47(43(85)48(101-59)53(88)89)100-54-40(82)35(77)28(73)18-92-54/h8,24,26-52,54-60,69-87,91H,9-23H2,1-7H3,(H,88,89)/t24-,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-,54-,55-,56-,57-,58-,59-,60-,63-,64-,65+,66+,67-,68+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MDMBPHJYFURQOZ-MPODTJFFSA-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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