Showing NP-Card for antonioside A (NP0039242)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:43:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039242 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | antonioside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | antonioside A is found in Antonia ovata. antonioside A was first documented in 2010 (Magid, A. A. et al.). Based on a literature review very few articles have been published on Antonioside A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039242 (antonioside A)
Mrv1652306202123433D
175183 0 0 0 0 999 V2000
11.2777 -6.6129 4.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3442 -6.6873 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0039242 (antonioside A)
RDKit 3D
175183 0 0 0 0 0 0 0 0999 V2000
11.2777 -6.6129 4.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8937 -6.9916 4.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9026 -6.1790 4.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9938 -4.6920 3.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6014 -6.8352 3.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4424 -8.0428 3.6728 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6421 -5.8925 3.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3227 -6.3514 3.2449 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5273 -6.5741 4.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0592 -6.9619 4.2990 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3195 -6.9647 5.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9526 -8.3799 3.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3987 -5.9230 3.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1609 -5.6773 2.0497 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4178 -4.6671 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4821 -5.1306 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6631 -4.3073 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8621 -2.7793 -0.5210 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.7347 -5.2071 0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.0136 -1.5212 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8061 -2.7863 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1332 -3.0346 3.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8702 -2.9236 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3333 -1.8785 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.1211 -5.5121 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
19 20 1 6
15 76 1 0
76 77 1 1
19 18 1 0
74 75 1 6
15 14 1 0
76 78 1 0
78 79 1 0
79 81 1 0
71 19 1 0
71 72 1 0
72 73 1 0
18 17 1 0
14 81 1 0
74 76 1 0
15 16 2 0
16 17 1 0
81 82 1 6
71 68 1 0
14 13 1 0
81 8 1 0
8 9 1 0
9 10 1 0
10 13 1 0
19 21 1 0
21 22 1 0
22 23 1 0
10 11 1 1
23 68 1 0
10 12 1 0
73 74 1 0
37 36 1 0
79 80 1 0
82 83 1 0
36 35 1 0
8 7 1 0
7 5 1 0
40 41 1 0
5 6 2 0
42 43 1 0
5 3 1 0
44 45 1 0
3 4 1 0
25 55 1 0
3 2 2 0
55 33 1 0
2 1 1 0
33 31 1 0
28 30 1 0
31 27 1 0
27 26 1 0
26 25 1 0
31 32 1 0
33 34 1 0
55 56 1 0
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48 47 1 0
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49 50 1 0
51 52 1 0
53 54 1 0
28 29 2 0
38 39 1 0
35 44 1 0
44 42 1 0
42 40 1 0
40 37 1 0
23 24 1 0
68 69 1 6
18 74 1 0
57 66 1 0
66 64 1 0
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62 59 1 0
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62 63 1 0
64 65 1 0
66 67 1 0
68 70 1 0
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27 28 1 0
25 24 1 0
46 45 1 0
59 60 1 0
57 56 1 0
35121 1 1
40126 1 6
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42128 1 1
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38123 1 0
38124 1 0
37122 1 1
39125 1 0
25115 1 1
31118 1 1
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55140 1 1
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83175 1 0
72159 1 0
72160 1 0
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18106 1 1
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69152 1 0
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78169 1 0
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8 91 1 6
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13100 1 0
13101 1 0
11 94 1 0
11 95 1 0
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12 98 1 0
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80172 1 0
4 88 1 0
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50135 1 0
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52137 1 0
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63147 1 0
64148 1 1
65149 1 0
66150 1 6
67151 1 0
60143 1 0
60144 1 0
59142 1 1
61145 1 0
M END
3D SDF for NP0039242 (antonioside A)
Mrv1652306202123433D
175183 0 0 0 0 999 V2000
11.2777 -6.6129 4.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8937 -6.9916 4.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9026 -6.1790 4.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9938 -4.6920 3.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6014 -6.8352 3.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4424 -8.0428 3.6728 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6421 -5.8925 3.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3227 -6.3514 3.2449 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5273 -6.5741 4.5369 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0592 -6.9619 4.2990 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3195 -6.9647 5.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9526 -8.3799 3.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3987 -5.9230 3.3707 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1609 -5.6773 2.0497 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4178 -4.6671 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4821 -5.1306 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6631 -4.3073 -0.6421 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8621 -2.7793 -0.5210 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1658 -1.9264 -1.6744 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6790 -2.2978 -3.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 -2.2183 -1.6433 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2073 -1.2465 -2.4668 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9668 0.2099 -2.0655 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.1273 1.1467 -2.5357 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.9630 3.4902 -3.0015 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.7374 7.1066 -2.9151 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.9865 7.3350 -0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.9174 6.5598 -0.9715 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9785 5.9112 -0.0878 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0026 6.7987 0.4625 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6929 6.2871 0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4371 5.0087 0.7836 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9239 4.8971 2.2298 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9911 4.1708 3.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 6.2869 2.8043 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5888 6.1610 4.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2637 6.9694 1.9811 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3261 8.3524 2.3703 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4213 2.5344 -1.9246 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.2111 1.1665 0.6353 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6820 1.0373 1.9670 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8826 -0.2687 2.0259 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7315 -1.3857 1.7741 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8314 1.0579 2.9874 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3651 0.9524 4.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5785 2.3849 2.8497 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7128 2.4141 3.7309 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0580 2.5969 1.4156 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6248 3.9191 1.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4629 0.6242 -2.1481 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0020 0.7910 -3.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3448 2.0335 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 -0.4097 -1.3186 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8867 -0.0855 -1.2036 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5289 -0.8845 -0.0656 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3583 -2.4265 -0.1662 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3123 -2.9142 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7402 -3.1617 1.2547 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8753 -2.5956 2.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2398 -2.8997 1.6192 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8810 -3.8745 2.6214 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3852 -3.5991 3.9284 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6763 -5.3596 2.2191 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3728 -5.6195 0.8406 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7347 -5.2071 0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4788 -7.0116 5.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4469 -5.5353 5.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0051 -7.0488 4.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6986 -8.0635 4.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6801 -4.4016 2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0066 -4.3052 4.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3507 -4.1831 4.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4095 -7.3242 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5898 -5.6793 5.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0254 -7.3528 5.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2633 -7.2280 5.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7640 -7.6884 6.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3604 -5.9798 6.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3977 -9.1205 4.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9046 -8.6617 3.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4595 -8.4747 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3732 -6.2450 3.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2901 -4.9905 3.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1217 -6.6384 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2731 -6.1992 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3918 -4.5488 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8991 -4.6657 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2828 -2.4955 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9937 -3.3399 -3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5188 -1.6828 -3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0893 -2.1853 -3.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7266 -2.1801 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5640 -3.2363 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2642 -1.5036 -2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0365 -1.3782 -3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2859 0.3398 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3913 0.3624 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5011 1.7463 -5.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2524 1.4583 -6.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2491 3.4116 -4.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8115 5.0120 -4.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0553 3.4100 -3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0728 4.7304 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1282 5.9035 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3172 7.8051 -3.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5875 7.5831 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4408 5.5038 -3.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7019 8.5997 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7137 8.9493 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3971 6.6999 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2145 8.9792 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3674 7.2330 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0336 7.7743 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 4.8349 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9064 4.2353 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8549 4.3208 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2038 4.4217 3.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2478 6.8766 2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8438 7.0674 4.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2418 6.5509 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0224 8.7447 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5067 2.9611 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1851 3.2407 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9806 1.8592 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4135 -0.4075 3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0947 -0.2759 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1325 -1.2321 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5398 0.2379 2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1603 0.0103 4.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9418 3.2205 3.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3655 2.1289 4.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8673 1.8953 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2713 3.9569 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0799 0.9720 -3.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2311 -0.0730 -4.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4885 1.6493 -4.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5804 1.9988 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0327 2.7489 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6588 2.4549 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0077 -0.2983 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4194 -0.2591 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 0.9723 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5928 -0.6230 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0800 -0.5044 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3227 -4.0012 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3442 -2.5895 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0532 -2.5023 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0136 -1.5212 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8061 -2.7863 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1332 -3.0346 3.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8702 -2.9236 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3333 -1.8785 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9534 -3.6480 2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7127 -2.7193 4.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3442 -6.6873 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8742 -5.0954 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1211 -5.5121 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
19 20 1 6 0 0 0
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78 79 1 0 0 0 0
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71 19 1 0 0 0 0
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18 17 1 0 0 0 0
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74 76 1 0 0 0 0
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16 17 1 0 0 0 0
81 82 1 6 0 0 0
71 68 1 0 0 0 0
14 13 1 0 0 0 0
81 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
10 11 1 1 0 0 0
23 68 1 0 0 0 0
10 12 1 0 0 0 0
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37 36 1 0 0 0 0
79 80 1 0 0 0 0
82 83 1 0 0 0 0
36 35 1 0 0 0 0
8 7 1 0 0 0 0
7 5 1 0 0 0 0
40 41 1 0 0 0 0
5 6 2 0 0 0 0
42 43 1 0 0 0 0
5 3 1 0 0 0 0
44 45 1 0 0 0 0
3 4 1 0 0 0 0
25 55 1 0 0 0 0
3 2 2 0 0 0 0
55 33 1 0 0 0 0
2 1 1 0 0 0 0
33 31 1 0 0 0 0
28 30 1 0 0 0 0
31 27 1 0 0 0 0
27 26 1 0 0 0 0
26 25 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
55 56 1 0 0 0 0
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53 51 1 0 0 0 0
51 49 1 0 0 0 0
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48 47 1 0 0 0 0
47 46 1 0 0 0 0
49 50 1 0 0 0 0
51 52 1 0 0 0 0
53 54 1 0 0 0 0
28 29 2 0 0 0 0
38 39 1 0 0 0 0
35 44 1 0 0 0 0
44 42 1 0 0 0 0
42 40 1 0 0 0 0
40 37 1 0 0 0 0
23 24 1 0 0 0 0
68 69 1 6 0 0 0
18 74 1 0 0 0 0
57 66 1 0 0 0 0
66 64 1 0 0 0 0
64 62 1 0 0 0 0
62 59 1 0 0 0 0
59 58 1 0 0 0 0
58 57 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
66 67 1 0 0 0 0
68 70 1 0 0 0 0
60 61 1 0 0 0 0
37 38 1 0 0 0 0
35 34 1 0 0 0 0
27 28 1 0 0 0 0
25 24 1 0 0 0 0
46 45 1 0 0 0 0
59 60 1 0 0 0 0
57 56 1 0 0 0 0
35121 1 1 0 0 0
40126 1 6 0 0 0
41127 1 0 0 0 0
42128 1 1 0 0 0
43129 1 0 0 0 0
44130 1 6 0 0 0
38123 1 0 0 0 0
38124 1 0 0 0 0
37122 1 1 0 0 0
39125 1 0 0 0 0
25115 1 1 0 0 0
31118 1 1 0 0 0
32119 1 0 0 0 0
33120 1 6 0 0 0
55140 1 1 0 0 0
27116 1 6 0 0 0
83175 1 0 0 0 0
72159 1 0 0 0 0
72160 1 0 0 0 0
73161 1 0 0 0 0
73162 1 0 0 0 0
18106 1 1 0 0 0
16103 1 0 0 0 0
17104 1 0 0 0 0
17105 1 0 0 0 0
77166 1 0 0 0 0
77167 1 0 0 0 0
77168 1 0 0 0 0
75163 1 0 0 0 0
75164 1 0 0 0 0
75165 1 0 0 0 0
71158 1 1 0 0 0
21110 1 0 0 0 0
21111 1 0 0 0 0
22112 1 0 0 0 0
22113 1 0 0 0 0
23114 1 1 0 0 0
69152 1 0 0 0 0
69153 1 0 0 0 0
69154 1 0 0 0 0
70155 1 0 0 0 0
70156 1 0 0 0 0
70157 1 0 0 0 0
20107 1 0 0 0 0
20108 1 0 0 0 0
20109 1 0 0 0 0
78169 1 0 0 0 0
78170 1 0 0 0 0
79171 1 1 0 0 0
82173 1 0 0 0 0
82174 1 0 0 0 0
14102 1 6 0 0 0
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9 93 1 0 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
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11 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
80172 1 0 0 0 0
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2 87 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
30117 1 0 0 0 0
46131 1 6 0 0 0
49134 1 6 0 0 0
50135 1 0 0 0 0
51136 1 1 0 0 0
52137 1 0 0 0 0
53138 1 1 0 0 0
54139 1 0 0 0 0
48132 1 0 0 0 0
48133 1 0 0 0 0
57141 1 6 0 0 0
62146 1 6 0 0 0
63147 1 0 0 0 0
64148 1 1 0 0 0
65149 1 0 0 0 0
66150 1 6 0 0 0
67151 1 0 0 0 0
60143 1 0 0 0 0
60144 1 0 0 0 0
59142 1 1 0 0 0
61145 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039242
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[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])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([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/C58H92O25/c1-10-24(2)48(74)78-34-19-53(3,4)17-26-25-11-12-31-55(7)15-14-33(54(5,6)30(55)13-16-56(31,8)57(25,9)18-32(63)58(26,34)23-61)79-52-46(83-50-41(70)38(67)36(65)28(20-59)76-50)43(42(71)44(81-52)47(72)73)80-51-45(39(68)37(66)29(21-60)77-51)82-49-40(69)35(64)27(62)22-75-49/h10-11,26-46,49-52,59-71H,12-23H2,1-9H3,(H,72,73)/b24-10+/t26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40+,41+,42-,43-,44-,45+,46+,49-,50-,51-,52+,55-,56+,57+,58-/m0/s1
> <INCHI_KEY>
RQJCEHCAHRTWPN-GVEIGDPMSA-N
> <FORMULA>
C58H92O25
> <MOLECULAR_WEIGHT>
1189.349
> <EXACT_MASS>
1188.592768462
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
175
> <JCHEM_AVERAGE_POLARIZABILITY>
125.04773632425716
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.08
> <JCHEM_LOGP>
-0.259048324333333
> <ALOGPS_LOGS>
-3.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.910782853172512
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281554840087659
> <JCHEM_PKA_STRONGEST_BASIC>
-3.67268797928607
> <JCHEM_POLAR_SURFACE_AREA>
400.4300000000001
> <JCHEM_REFRACTIVITY>
284.1009
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.68e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039242 (antonioside A)
RDKit 3D
175183 0 0 0 0 0 0 0 0999 V2000
11.2777 -6.6129 4.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8937 -6.9916 4.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9026 -6.1790 4.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9938 -4.6920 3.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6014 -6.8352 3.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4424 -8.0428 3.6728 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6421 -5.8925 3.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3227 -6.3514 3.2449 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5273 -6.5741 4.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0592 -6.9619 4.2990 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3195 -6.9647 5.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9526 -8.3799 3.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3987 -5.9230 3.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1609 -5.6773 2.0497 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4178 -4.6671 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4821 -5.1306 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6631 -4.3073 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8621 -2.7793 -0.5210 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1658 -1.9264 -1.6744 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6790 -2.2978 -3.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 -2.2183 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2073 -1.2465 -2.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9668 0.2099 -2.0655 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7444 1.0848 -2.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1273 1.1467 -2.5357 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9445 0.9102 -3.6861 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6179 1.7583 -4.7993 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4995 1.1450 -5.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1692 -0.0324 -5.6899 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8935 2.0155 -6.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3256 3.2049 -4.3660 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8814 4.1358 -5.3147 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9630 3.4902 -3.0015 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6364 4.8568 -2.6589 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6177 5.4710 -1.8169 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6218 6.0353 -2.6620 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6757 6.6554 -1.9077 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7374 7.1066 -2.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2292 5.9792 -3.6369 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1112 7.8319 -1.1040 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0888 8.4676 -0.2739 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9865 7.3350 -0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4264 8.4786 0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9174 6.5598 -0.9715 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9785 5.9112 -0.0878 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0026 6.7987 0.4625 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6929 6.2871 0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4371 5.0087 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9239 4.8971 2.2298 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9911 4.1708 3.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 6.2869 2.8043 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5888 6.1610 4.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2637 6.9694 1.9811 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3261 8.3524 2.3703 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4213 2.5344 -1.9246 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4297 2.4346 -0.8991 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8886 2.4077 0.4264 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2111 1.1665 0.6353 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6820 1.0373 1.9670 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8826 -0.2687 2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7315 -1.3857 1.7741 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8314 1.0579 2.9874 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3651 0.9524 4.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5785 2.3849 2.8497 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7128 2.4141 3.7309 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0580 2.5969 1.4156 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6248 3.9191 1.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4629 0.6242 -2.1481 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0020 0.7910 -3.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3448 2.0335 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 -0.4097 -1.3186 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8867 -0.0855 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5289 -0.8845 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3583 -2.4265 -0.1662 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3123 -2.9142 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7402 -3.1617 1.2547 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8753 -2.5956 2.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2398 -2.8997 1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8810 -3.8745 2.6214 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3852 -3.5991 3.9284 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6763 -5.3596 2.2191 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3728 -5.6195 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.4788 -7.0116 5.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0039242 (antonioside 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 11.278 -6.613 4.965 0.00 0.00 C+0 HETATM 2 C UNK 0 9.894 -6.992 4.547 0.00 0.00 C+0 HETATM 3 C UNK 0 8.903 -6.179 4.126 0.00 0.00 C+0 HETATM 4 C UNK 0 8.994 -4.692 3.955 0.00 0.00 C+0 HETATM 5 C UNK 0 7.601 -6.835 3.778 0.00 0.00 C+0 HETATM 6 O UNK 0 7.442 -8.043 3.673 0.00 0.00 O+0 HETATM 7 O UNK 0 6.642 -5.893 3.614 0.00 0.00 O+0 HETATM 8 C UNK 0 5.323 -6.351 3.245 0.00 0.00 C+0 HETATM 9 C UNK 0 4.527 -6.574 4.537 0.00 0.00 C+0 HETATM 10 C UNK 0 3.059 -6.962 4.299 0.00 0.00 C+0 HETATM 11 C UNK 0 2.320 -6.965 5.652 0.00 0.00 C+0 HETATM 12 C UNK 0 2.953 -8.380 3.705 0.00 0.00 C+0 HETATM 13 C UNK 0 2.399 -5.923 3.371 0.00 0.00 C+0 HETATM 14 C UNK 0 3.161 -5.677 2.050 0.00 0.00 C+0 HETATM 15 C UNK 0 2.418 -4.667 1.162 0.00 0.00 C+0 HETATM 16 C UNK 0 1.482 -5.131 0.308 0.00 0.00 C+0 HETATM 17 C UNK 0 0.663 -4.307 -0.642 0.00 0.00 C+0 HETATM 18 C UNK 0 0.862 -2.779 -0.521 0.00 0.00 C+0 HETATM 19 C UNK 0 0.166 -1.926 -1.674 0.00 0.00 C+0 HETATM 20 C UNK 0 0.679 -2.298 -3.089 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.365 -2.218 -1.643 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.207 -1.246 -2.467 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.967 0.210 -2.066 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.744 1.085 -2.889 0.00 0.00 O+0 HETATM 25 C UNK 0 -4.127 1.147 -2.536 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.944 0.910 -3.686 0.00 0.00 O+0 HETATM 27 C UNK 0 -4.618 1.758 -4.799 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.499 1.145 -5.654 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.169 -0.032 -5.690 0.00 0.00 O+0 HETATM 30 O UNK 0 -2.894 2.015 -6.487 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.326 3.205 -4.366 0.00 0.00 C+0 HETATM 32 O UNK 0 -4.881 4.136 -5.315 0.00 0.00 O+0 HETATM 33 C UNK 0 -4.963 3.490 -3.002 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.636 4.857 -2.659 0.00 0.00 O+0 HETATM 35 C UNK 0 -5.618 5.471 -1.817 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.622 6.035 -2.662 0.00 0.00 O+0 HETATM 37 C UNK 0 -7.676 6.655 -1.908 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.737 7.107 -2.915 0.00 0.00 C+0 HETATM 39 O UNK 0 -9.229 5.979 -3.637 0.00 0.00 O+0 HETATM 40 C UNK 0 -7.111 7.832 -1.104 0.00 0.00 C+0 HETATM 41 O UNK 0 -8.089 8.468 -0.274 0.00 0.00 O+0 HETATM 42 C UNK 0 -5.987 7.335 -0.183 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.426 8.479 0.500 0.00 0.00 O+0 HETATM 44 C UNK 0 -4.917 6.560 -0.972 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.978 5.911 -0.088 0.00 0.00 O+0 HETATM 46 C UNK 0 -3.003 6.799 0.463 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.693 6.287 0.197 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.437 5.009 0.784 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.924 4.897 2.230 0.00 0.00 C+0 HETATM 50 O UNK 0 -0.991 4.171 3.032 0.00 0.00 O+0 HETATM 51 C UNK 0 -2.172 6.287 2.804 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.589 6.161 4.175 0.00 0.00 O+0 HETATM 53 C UNK 0 -3.264 6.969 1.981 0.00 0.00 C+0 HETATM 54 O UNK 0 -3.326 8.352 2.370 0.00 0.00 O+0 HETATM 55 C UNK 0 -4.421 2.534 -1.925 0.00 0.00 C+0 HETATM 56 O UNK 0 -5.430 2.435 -0.899 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.889 2.408 0.426 0.00 0.00 C+0 HETATM 58 O UNK 0 -4.211 1.167 0.635 0.00 0.00 O+0 HETATM 59 C UNK 0 -3.682 1.037 1.967 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.883 -0.269 2.026 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.732 -1.386 1.774 0.00 0.00 O+0 HETATM 62 C UNK 0 -4.831 1.058 2.987 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.365 0.952 4.335 0.00 0.00 O+0 HETATM 64 C UNK 0 -5.579 2.385 2.850 0.00 0.00 C+0 HETATM 65 O UNK 0 -6.713 2.414 3.731 0.00 0.00 O+0 HETATM 66 C UNK 0 -6.058 2.597 1.416 0.00 0.00 C+0 HETATM 67 O UNK 0 -6.625 3.919 1.319 0.00 0.00 O+0 HETATM 68 C UNK 0 -0.463 0.624 -2.148 0.00 0.00 C+0 HETATM 69 C UNK 0 0.002 0.791 -3.609 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.345 2.034 -1.500 0.00 0.00 C+0 HETATM 71 C UNK 0 0.383 -0.410 -1.319 0.00 0.00 C+0 HETATM 72 C UNK 0 1.887 -0.086 -1.204 0.00 0.00 C+0 HETATM 73 C UNK 0 2.529 -0.885 -0.066 0.00 0.00 C+0 HETATM 74 C UNK 0 2.358 -2.426 -0.166 0.00 0.00 C+0 HETATM 75 C UNK 0 3.312 -2.914 -1.300 0.00 0.00 C+0 HETATM 76 C UNK 0 2.740 -3.162 1.255 0.00 0.00 C+0 HETATM 77 C UNK 0 1.875 -2.596 2.425 0.00 0.00 C+0 HETATM 78 C UNK 0 4.240 -2.900 1.619 0.00 0.00 C+0 HETATM 79 C UNK 0 4.881 -3.874 2.621 0.00 0.00 C+0 HETATM 80 O UNK 0 4.385 -3.599 3.928 0.00 0.00 O+0 HETATM 81 C UNK 0 4.676 -5.360 2.219 0.00 0.00 C+0 HETATM 82 C UNK 0 5.373 -5.620 0.841 0.00 0.00 C+0 HETATM 83 O UNK 0 6.735 -5.207 0.835 0.00 0.00 O+0 HETATM 84 H UNK 0 11.479 -7.012 5.965 0.00 0.00 H+0 HETATM 85 H UNK 0 11.447 -5.535 5.003 0.00 0.00 H+0 HETATM 86 H UNK 0 12.005 -7.049 4.273 0.00 0.00 H+0 HETATM 87 H UNK 0 9.699 -8.063 4.611 0.00 0.00 H+0 HETATM 88 H UNK 0 8.680 -4.402 2.947 0.00 0.00 H+0 HETATM 89 H UNK 0 10.007 -4.305 4.087 0.00 0.00 H+0 HETATM 90 H UNK 0 8.351 -4.183 4.681 0.00 0.00 H+0 HETATM 91 H UNK 0 5.410 -7.324 2.744 0.00 0.00 H+0 HETATM 92 H UNK 0 4.590 -5.679 5.168 0.00 0.00 H+0 HETATM 93 H UNK 0 5.025 -7.353 5.131 0.00 0.00 H+0 HETATM 94 H UNK 0 1.263 -7.228 5.524 0.00 0.00 H+0 HETATM 95 H UNK 0 2.764 -7.688 6.344 0.00 0.00 H+0 HETATM 96 H UNK 0 2.360 -5.980 6.131 0.00 0.00 H+0 HETATM 97 H UNK 0 3.398 -9.120 4.380 0.00 0.00 H+0 HETATM 98 H UNK 0 1.905 -8.662 3.552 0.00 0.00 H+0 HETATM 99 H UNK 0 3.459 -8.475 2.741 0.00 0.00 H+0 HETATM 100 H UNK 0 1.373 -6.245 3.142 0.00 0.00 H+0 HETATM 101 H UNK 0 2.290 -4.990 3.929 0.00 0.00 H+0 HETATM 102 H UNK 0 3.122 -6.638 1.515 0.00 0.00 H+0 HETATM 103 H UNK 0 1.273 -6.199 0.272 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.392 -4.549 -0.466 0.00 0.00 H+0 HETATM 105 H UNK 0 0.899 -4.666 -1.647 0.00 0.00 H+0 HETATM 106 H UNK 0 0.283 -2.495 0.367 0.00 0.00 H+0 HETATM 107 H UNK 0 0.994 -3.340 -3.166 0.00 0.00 H+0 HETATM 108 H UNK 0 1.519 -1.683 -3.416 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.089 -2.185 -3.858 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.727 -2.180 -0.607 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.564 -3.236 -2.001 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.264 -1.504 -2.327 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.037 -1.378 -3.540 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.286 0.340 -1.024 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.391 0.362 -1.819 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.501 1.746 -5.450 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.252 1.458 -6.975 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.249 3.412 -4.328 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.811 5.012 -4.886 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.055 3.410 -3.098 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.073 4.730 -1.155 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.128 5.904 -1.248 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.317 7.805 -3.646 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.588 7.583 -2.419 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.441 5.504 -3.966 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.702 8.600 -1.773 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.714 8.949 -0.846 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.397 6.700 0.612 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.215 8.979 0.805 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.367 7.233 -1.643 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.034 7.774 -0.035 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.357 4.835 0.723 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.906 4.235 0.166 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.855 4.321 2.263 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.204 4.422 3.955 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.248 6.877 2.823 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.844 7.067 4.442 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.242 6.551 2.250 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.022 8.745 1.799 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.507 2.961 -1.494 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.185 3.241 0.537 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.981 1.859 2.157 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.414 -0.408 3.004 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.095 -0.276 1.267 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.133 -1.232 0.897 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.540 0.238 2.815 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.160 0.010 4.492 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.942 3.220 3.166 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.365 2.129 4.601 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.867 1.895 1.178 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.271 3.957 2.055 0.00 0.00 H+0 HETATM 152 H UNK 0 1.080 0.972 -3.669 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.231 -0.073 -4.231 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.489 1.649 -4.084 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.580 1.999 -0.431 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.033 2.749 -1.965 0.00 0.00 H+0 HETATM 157 H UNK 0 0.659 2.455 -1.613 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.008 -0.298 -0.293 0.00 0.00 H+0 HETATM 159 H UNK 0 2.419 -0.259 -2.142 0.00 0.00 H+0 HETATM 160 H UNK 0 2.038 0.972 -0.968 0.00 0.00 H+0 HETATM 161 H UNK 0 3.593 -0.623 -0.009 0.00 0.00 H+0 HETATM 162 H UNK 0 2.080 -0.504 0.855 0.00 0.00 H+0 HETATM 163 H UNK 0 3.323 -4.001 -1.410 0.00 0.00 H+0 HETATM 164 H UNK 0 4.344 -2.590 -1.142 0.00 0.00 H+0 HETATM 165 H UNK 0 3.053 -2.502 -2.273 0.00 0.00 H+0 HETATM 166 H UNK 0 2.014 -1.521 2.566 0.00 0.00 H+0 HETATM 167 H UNK 0 0.806 -2.786 2.297 0.00 0.00 H+0 HETATM 168 H UNK 0 2.133 -3.035 3.388 0.00 0.00 H+0 HETATM 169 H UNK 0 4.870 -2.924 0.730 0.00 0.00 H+0 HETATM 170 H UNK 0 4.333 -1.879 2.013 0.00 0.00 H+0 HETATM 171 H UNK 0 5.953 -3.648 2.662 0.00 0.00 H+0 HETATM 172 H UNK 0 4.713 -2.719 4.183 0.00 0.00 H+0 HETATM 173 H UNK 0 5.344 -6.687 0.592 0.00 0.00 H+0 HETATM 174 H UNK 0 4.874 -5.095 0.022 0.00 0.00 H+0 HETATM 175 H UNK 0 7.121 -5.512 -0.005 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 3 1 87 CONECT 3 5 4 2 CONECT 4 3 88 89 90 CONECT 5 7 6 3 CONECT 6 5 CONECT 7 8 5 CONECT 8 81 9 7 91 CONECT 9 8 10 92 93 CONECT 10 9 13 11 12 CONECT 11 10 94 95 96 CONECT 12 10 97 98 99 CONECT 13 14 10 100 101 CONECT 14 15 81 13 102 CONECT 15 76 14 16 CONECT 16 15 17 103 CONECT 17 18 16 104 105 CONECT 18 19 17 74 106 CONECT 19 20 18 71 21 CONECT 20 19 107 108 109 CONECT 21 19 22 110 111 CONECT 22 21 23 112 113 CONECT 23 22 68 24 114 CONECT 24 23 25 CONECT 25 55 26 24 115 CONECT 26 27 25 CONECT 27 31 26 28 116 CONECT 28 30 29 27 CONECT 29 28 CONECT 30 28 117 CONECT 31 33 27 32 118 CONECT 32 31 119 CONECT 33 55 31 34 120 CONECT 34 33 35 CONECT 35 36 44 34 121 CONECT 36 37 35 CONECT 37 36 40 38 122 CONECT 38 39 37 123 124 CONECT 39 38 125 CONECT 40 41 42 37 126 CONECT 41 40 127 CONECT 42 43 44 40 128 CONECT 43 42 129 CONECT 44 45 35 42 130 CONECT 45 44 46 CONECT 46 53 47 45 131 CONECT 47 48 46 CONECT 48 49 47 132 133 CONECT 49 51 48 50 134 CONECT 50 49 135 CONECT 51 53 49 52 136 CONECT 52 51 137 CONECT 53 46 51 54 138 CONECT 54 53 139 CONECT 55 25 33 56 140 CONECT 56 55 57 CONECT 57 66 58 56 141 CONECT 58 59 57 CONECT 59 62 58 60 142 CONECT 60 61 59 143 144 CONECT 61 60 145 CONECT 62 64 59 63 146 CONECT 63 62 147 CONECT 64 66 62 65 148 CONECT 65 64 149 CONECT 66 57 64 67 150 CONECT 67 66 151 CONECT 68 71 23 69 70 CONECT 69 68 152 153 154 CONECT 70 68 155 156 157 CONECT 71 19 72 68 158 CONECT 72 71 73 159 160 CONECT 73 72 74 161 162 CONECT 74 75 76 73 18 CONECT 75 74 163 164 165 CONECT 76 15 77 78 74 CONECT 77 76 166 167 168 CONECT 78 76 79 169 170 CONECT 79 78 81 80 171 CONECT 80 79 172 CONECT 81 79 14 82 8 CONECT 82 81 83 173 174 CONECT 83 82 175 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 2 CONECT 88 4 CONECT 89 4 CONECT 90 4 CONECT 91 8 CONECT 92 9 CONECT 93 9 CONECT 94 11 CONECT 95 11 CONECT 96 11 CONECT 97 12 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 13 CONECT 102 14 CONECT 103 16 CONECT 104 17 CONECT 105 17 CONECT 106 18 CONECT 107 20 CONECT 108 20 CONECT 109 20 CONECT 110 21 CONECT 111 21 CONECT 112 22 CONECT 113 22 CONECT 114 23 CONECT 115 25 CONECT 116 27 CONECT 117 30 CONECT 118 31 CONECT 119 32 CONECT 120 33 CONECT 121 35 CONECT 122 37 CONECT 123 38 CONECT 124 38 CONECT 125 39 CONECT 126 40 CONECT 127 41 CONECT 128 42 CONECT 129 43 CONECT 130 44 CONECT 131 46 CONECT 132 48 CONECT 133 48 CONECT 134 49 CONECT 135 50 CONECT 136 51 CONECT 137 52 CONECT 138 53 CONECT 139 54 CONECT 140 55 CONECT 141 57 CONECT 142 59 CONECT 143 60 CONECT 144 60 CONECT 145 61 CONECT 146 62 CONECT 147 63 CONECT 148 64 CONECT 149 65 CONECT 150 66 CONECT 151 67 CONECT 152 69 CONECT 153 69 CONECT 154 69 CONECT 155 70 CONECT 156 70 CONECT 157 70 CONECT 158 71 CONECT 159 72 CONECT 160 72 CONECT 161 73 CONECT 162 73 CONECT 163 75 CONECT 164 75 CONECT 165 75 CONECT 166 77 CONECT 167 77 CONECT 168 77 CONECT 169 78 CONECT 170 78 CONECT 171 79 CONECT 172 80 CONECT 173 82 CONECT 174 82 CONECT 175 83 MASTER 0 0 0 0 0 0 0 0 175 0 366 0 END SMILES for NP0039242 (antonioside A)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[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])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([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 NP0039242 (antonioside A)InChI=1S/C58H92O25/c1-10-24(2)48(74)78-34-19-53(3,4)17-26-25-11-12-31-55(7)15-14-33(54(5,6)30(55)13-16-56(31,8)57(25,9)18-32(63)58(26,34)23-61)79-52-46(83-50-41(70)38(67)36(65)28(20-59)76-50)43(42(71)44(81-52)47(72)73)80-51-45(39(68)37(66)29(21-60)77-51)82-49-40(69)35(64)27(62)22-75-49/h10-11,26-46,49-52,59-71H,12-23H2,1-9H3,(H,72,73)/b24-10+/t26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40+,41+,42-,43-,44-,45+,46+,49-,50-,51-,52+,55-,56+,57+,58-/m0/s1 3D Structure for NP0039242 (antonioside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H92O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1189.3490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1188.59277 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[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])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([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/C58H92O25/c1-10-24(2)48(74)78-34-19-53(3,4)17-26-25-11-12-31-55(7)15-14-33(54(5,6)30(55)13-16-56(31,8)57(25,9)18-32(63)58(26,34)23-61)79-52-46(83-50-41(70)38(67)36(65)28(20-59)76-50)43(42(71)44(81-52)47(72)73)80-51-45(39(68)37(66)29(21-60)77-51)82-49-40(69)35(64)27(62)22-75-49/h10-11,26-46,49-52,59-71H,12-23H2,1-9H3,(H,72,73)/b24-10+/t26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40+,41+,42-,43-,44-,45+,46+,49-,50-,51-,52+,55-,56+,57+,58-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RQJCEHCAHRTWPN-GVEIGDPMSA-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 | 45378412 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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