Showing NP-Card for Capsianoside X (NP0085554)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 06:02:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 06:02:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085554 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Capsianoside X | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Capsianoside X is found in Capsicum annuum . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0085554 (Capsianoside X)
Mrv1652304292208022D
87 92 0 0 1 0 999 V2000
2.1434 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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77 86 1 0 0 0 0
86 87 1 1 0 0 0
M END
3D MOL for NP0085554 (Capsianoside X)
RDKit 3D
181186 0 0 0 0 0 0 0 0999 V2000
-5.7123 -1.3799 1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.1107 3.2235 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0575 3.2120 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7273 1.7205 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0264 3.4080 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3877 4.1600 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9900 0.3515 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6671 1.0755 -2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8469 1.1661 -3.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.0474 2.4950 -4.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.7531 3.7349 2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2373 -1.1234 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9423 -3.6979 -2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6079 -1.2290 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.1324 -0.9799 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6901 -0.3797 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4824 -2.1091 3.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
30 29 1 0
29 28 1 0
28 27 1 0
27 26 1 0
26 25 1 0
25 24 1 0
24 23 1 0
23 22 1 0
22 21 1 0
21 20 1 0
20 18 1 0
18 19 1 0
18 17 2 0
17 16 1 0
16 15 1 0
15 13 1 0
13 14 1 0
13 12 2 0
12 11 1 0
11 10 1 0
10 8 1 0
8 9 1 0
8 7 2 0
7 6 1 0
6 5 1 0
5 3 1 0
3 4 1 0
3 54 1 1
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
57 60 1 0
60 61 1 0
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67 68 1 0
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69 70 1 0
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71 72 1 0
60 73 1 0
73 74 1 0
73 75 1 0
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76 77 1 0
77 78 1 0
78 79 1 0
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80 81 1 0
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82 83 1 0
82 84 1 0
84 85 1 0
84 86 1 0
86 87 1 0
3 2 1 0
2 1 2 3
22 52 1 0
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38 39 1 0
39 40 1 0
40 41 1 0
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42 43 1 0
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27 35 1 0
35 36 1 0
35 33 1 0
33 34 1 0
33 31 1 0
31 32 1 0
31 29 1 0
37 24 1 0
48 39 1 0
75 55 1 0
86 77 1 0
71 62 1 0
30126 1 0
30127 1 0
30128 1 0
29125 1 1
27124 1 6
25122 1 0
25123 1 0
24121 1 1
22120 1 1
20118 1 0
20119 1 0
19115 1 0
19116 1 0
19117 1 0
17114 1 0
16112 1 0
16113 1 0
15110 1 0
15111 1 0
14107 1 0
14108 1 0
14109 1 0
12106 1 0
11104 1 0
11105 1 0
10102 1 0
10103 1 0
9 99 1 0
9100 1 0
9101 1 0
7 98 1 0
6 96 1 0
6 97 1 0
5 94 1 0
5 95 1 0
4 91 1 0
4 92 1 0
4 93 1 0
55151 1 6
57152 1 6
58153 1 0
58154 1 0
59155 1 0
60156 1 1
62157 1 6
64158 1 6
65159 1 0
65160 1 0
66161 1 0
67162 1 1
68163 1 0
69164 1 6
70165 1 0
71166 1 6
72167 1 0
73168 1 1
74169 1 0
75170 1 1
77171 1 1
79172 1 1
80173 1 0
80174 1 0
81175 1 0
82176 1 6
83177 1 0
84178 1 1
85179 1 0
86180 1 1
87181 1 0
2 90 1 0
1 88 1 0
1 89 1 0
52149 1 6
53150 1 0
50147 1 1
51148 1 0
37135 1 6
39136 1 1
41137 1 1
42138 1 0
42139 1 0
43140 1 0
44141 1 6
45142 1 0
46143 1 1
47144 1 0
48145 1 6
49146 1 0
35133 1 1
36134 1 0
33131 1 1
34132 1 0
31129 1 6
32130 1 0
M END
3D SDF for NP0085554 (Capsianoside X)
Mrv1652304292208022D
87 92 0 0 1 0 999 V2000
2.1434 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -11.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -15.6750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -16.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7145 -16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -14.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -15.6750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -16.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
5 4 1 6 0 0 0
5 6 1 0 0 0 0
6 7 1 1 0 0 0
6 8 1 0 0 0 0
8 9 1 6 0 0 0
8 10 1 0 0 0 0
10 11 1 1 0 0 0
12 11 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 1 0 0 0
15 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 6 0 0 0
17 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 0 0 0 0
12 21 1 0 0 0 0
21 22 1 6 0 0 0
10 23 1 0 0 0 0
23 24 1 6 0 0 0
24 25 1 0 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 6 0 0 0
27 29 1 0 0 0 0
29 30 1 6 0 0 0
29 31 1 0 0 0 0
31 32 1 1 0 0 0
31 33 1 0 0 0 0
33 34 1 6 0 0 0
33 35 1 0 0 0 0
26 35 1 0 0 0 0
23 36 1 0 0 0 0
5 36 1 0 0 0 0
2 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
50 53 1 1 0 0 0
50 54 1 6 0 0 0
55 54 1 6 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 6 0 0 0
58 59 1 0 0 0 0
57 60 1 0 0 0 0
60 61 1 1 0 0 0
62 61 1 6 0 0 0
62 63 1 0 0 0 0
63 64 1 1 0 0 0
63 65 1 0 0 0 0
65 66 1 6 0 0 0
65 67 1 0 0 0 0
67 68 1 1 0 0 0
67 69 1 0 0 0 0
69 70 1 6 0 0 0
70 71 1 0 0 0 0
69 72 1 0 0 0 0
62 72 1 0 0 0 0
60 73 1 0 0 0 0
73 74 1 6 0 0 0
73 75 1 0 0 0 0
55 75 1 0 0 0 0
75 76 1 1 0 0 0
77 76 1 6 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 6 0 0 0
80 81 1 0 0 0 0
79 82 1 0 0 0 0
82 83 1 1 0 0 0
82 84 1 0 0 0 0
84 85 1 6 0 0 0
84 86 1 0 0 0 0
77 86 1 0 0 0 0
86 87 1 1 0 0 0
M END
> <DATABASE_ID>
NP0085554
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C56H94O31/c1-7-56(6,87-55-49(86-54-44(73)39(68)35(64)29(19-59)81-54)46(75)47(30(20-60)82-55)84-52-42(71)37(66)33(62)27(17-57)79-52)16-10-15-24(3)12-8-11-23(2)13-9-14-25(4)21-76-51-45(74)40(69)48(85-53-43(72)38(67)34(63)28(18-58)80-53)31(83-51)22-77-50-41(70)36(65)32(61)26(5)78-50/h7,11,14-15,26-55,57-75H,1,8-10,12-13,16-22H2,2-6H3/b23-11+,24-15+,25-14-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47+,48+,49+,50+,51+,52-,53-,54-,55-,56+/m0/s1
> <INCHI_KEY>
WINLAORXDOUSPY-CBVPRFJISA-N
> <FORMULA>
C56H94O31
> <MOLECULAR_WEIGHT>
1263.337
> <EXACT_MASS>
1262.577906247
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
129.3907435640402
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2Z,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.26
> <JCHEM_LOGP>
-4.891954061333336
> <ALOGPS_LOGS>
-2.48
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.00175712016601
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.613416457679289
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228429016656
> <JCHEM_POLAR_SURFACE_AREA>
495.13000000000017
> <JCHEM_REFRACTIVITY>
292.5226
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.21e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2Z,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085554 (Capsianoside X)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 4.001 -22.330 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 4.001 -20.790 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.667 -20.020 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 1.334 -20.790 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 1.334 -22.330 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.000 -23.100 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.334 -22.330 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.000 -24.640 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.334 -25.410 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 1.334 -25.410 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 1.334 -26.950 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.000 -27.720 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.334 -26.950 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.667 -27.720 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.001 -26.950 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -5.335 -27.720 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.667 -29.260 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.001 -30.030 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.334 -30.030 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.334 -31.570 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.000 -29.260 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 1.334 -30.030 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 2.667 -24.640 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4.001 -25.410 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 4.001 -26.950 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 5.335 -27.720 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.668 -26.950 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 6.668 -25.410 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 8.002 -27.720 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 9.336 -26.950 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 8.002 -29.260 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 9.336 -30.030 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 6.668 -30.030 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.668 -31.570 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 5.335 -29.260 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 2.667 -23.100 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 5.335 -20.020 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 5.335 -18.480 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 6.668 -17.710 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 6.668 -16.170 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 8.002 -15.400 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 5.335 -15.400 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 5.335 -13.860 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 4.001 -13.090 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 5.335 -10.780 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 2.667 -10.780 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 1.334 -8.470 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 2.874 -6.930 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 3.644 -5.596 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.206 -6.930 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 1.334 -5.390 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -1.334 -5.390 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -6.668 -0.770 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -9.336 -2.310 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -9.336 -5.390 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -1.334 -0.770 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 -0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -0.000 0.000 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -0.000 1.540 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.334 2.310 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 -1.334 3.850 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 4.001 2.310 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 4.001 -0.770 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 37 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 36 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 23 CONECT 11 10 12 CONECT 12 11 13 21 CONECT 13 12 14 CONECT 14 13 15 17 CONECT 15 14 16 CONECT 16 15 CONECT 17 14 18 19 CONECT 18 17 CONECT 19 17 20 21 CONECT 20 19 CONECT 21 19 12 22 CONECT 22 21 CONECT 23 10 24 36 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 35 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 33 CONECT 32 31 CONECT 33 31 34 35 CONECT 34 33 CONECT 35 33 26 CONECT 36 23 5 CONECT 37 2 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 53 54 CONECT 51 50 52 CONECT 52 51 CONECT 53 50 CONECT 54 50 55 CONECT 55 54 56 75 CONECT 56 55 57 CONECT 57 56 58 60 CONECT 58 57 59 CONECT 59 58 CONECT 60 57 61 73 CONECT 61 60 62 CONECT 62 61 63 72 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 67 CONECT 66 65 CONECT 67 65 68 69 CONECT 68 67 CONECT 69 67 70 72 CONECT 70 69 71 CONECT 71 70 CONECT 72 69 62 CONECT 73 60 74 75 CONECT 74 73 CONECT 75 73 55 76 CONECT 76 75 77 CONECT 77 76 78 86 CONECT 78 77 79 CONECT 79 78 80 82 CONECT 80 79 81 CONECT 81 80 CONECT 82 79 83 84 CONECT 83 82 CONECT 84 82 85 86 CONECT 85 84 CONECT 86 84 77 87 CONECT 87 86 MASTER 0 0 0 0 0 0 0 0 87 0 184 0 END SMILES for NP0085554 (Capsianoside X)C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O INCHI for NP0085554 (Capsianoside X)InChI=1S/C56H94O31/c1-7-56(6,87-55-49(86-54-44(73)39(68)35(64)29(19-59)81-54)46(75)47(30(20-60)82-55)84-52-42(71)37(66)33(62)27(17-57)79-52)16-10-15-24(3)12-8-11-23(2)13-9-14-25(4)21-76-51-45(74)40(69)48(85-53-43(72)38(67)34(63)28(18-58)80-53)31(83-51)22-77-50-41(70)36(65)32(61)26(5)78-50/h7,11,14-15,26-55,57-75H,1,8-10,12-13,16-22H2,2-6H3/b23-11+,24-15+,25-14-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47+,48+,49+,50+,51+,52-,53-,54-,55-,56+/m0/s1 3D Structure for NP0085554 (Capsianoside X) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H94O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1263.3370 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1262.57791 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2Z,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2Z,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H94O31/c1-7-56(6,87-55-49(86-54-44(73)39(68)35(64)29(19-59)81-54)46(75)47(30(20-60)82-55)84-52-42(71)37(66)33(62)27(17-57)79-52)16-10-15-24(3)12-8-11-23(2)13-9-14-25(4)21-76-51-45(74)40(69)48(85-53-43(72)38(67)34(63)28(18-58)80-53)31(83-51)22-77-50-41(70)36(65)32(61)26(5)78-50/h7,11,14-15,26-55,57-75H,1,8-10,12-13,16-22H2,2-6H3/b23-11+,24-15+,25-14-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47+,48+,49+,50+,51+,52-,53-,54-,55-,56+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WINLAORXDOUSPY-CBVPRFJISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
