Showing NP-Card for Peonidin 3-(6''-caffeylsophoroside)-5-glucoside (NP0054598)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:54:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:54:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054598 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Peonidin 3-(6''-caffeylsophoroside)-5-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Peonidin 3-(6''-caffeylsophoroside)-5-glucoside is found in Ipomoea nil . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054598 (Peonidin 3-(6''-caffeylsophoroside)-5-glucoside)
Mrv1652304282202542D
67 73 0 0 1 0 999 V2000
-0.7145 -0.4125 0.0000 C 0 0 0 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
0.0000 -1.6500 0.0000 C 0 0 0 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 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 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
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 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
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 O 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 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -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
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
4 10 1 0 0 0 0
9 11 1 0 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 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
16 18 1 6 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
24 29 1 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
15 32 1 6 0 0 0
14 33 1 6 0 0 0
13 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 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
35 40 1 0 0 0 0
39 41 1 1 0 0 0
41 42 1 0 0 0 0
38 43 1 6 0 0 0
37 44 1 1 0 0 0
36 45 1 6 0 0 0
8 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
46 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
49 54 1 0 0 0 0
3 55 1 0 0 0 0
56 55 1 6 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
56 61 1 0 0 0 0
60 62 1 6 0 0 0
62 63 1 0 0 0 0
59 64 1 1 0 0 0
58 65 1 6 0 0 0
57 66 1 1 0 0 0
1 67 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054598 (Peonidin 3-(6''-caffeylsophoroside)-5-glucoside)
RDKit 3D
116122 0 0 0 0 0 0 0 0999 V2000
4.9272 -3.9415 -5.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6970 -3.6065 -6.0291 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8130 -2.6272 -5.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0628 -1.7991 -4.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1568 -0.8021 -4.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5654 0.0497 -3.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8975 0.1786 -2.9239 O 0 0 0 0 0 3 0 0 0 0 0 0
4.4719 0.8898 -1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8474 0.9766 -1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4567 1.7265 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8544 1.8329 -0.7707 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6792 2.4071 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2736 2.3614 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5347 3.0123 0.7323 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6387 3.5900 1.4879 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4573 4.9247 0.9548 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3750 5.5093 1.6023 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8159 6.6265 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7193 7.6362 0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9625 6.0257 2.9136 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0047 6.7526 3.5762 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3462 4.8172 3.6885 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2470 5.2306 4.6979 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9479 3.6746 2.9697 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4037 2.5093 3.5816 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6869 1.5765 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 1.4724 -1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6962 0.6804 -2.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4084 0.6843 -2.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8855 0.5896 -2.3343 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7007 1.4657 -1.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 0.8817 -0.8625 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6870 1.8479 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5211 0.9187 0.5162 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0642 0.2733 1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9006 0.5288 2.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8336 -0.7380 2.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3028 -1.3081 3.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9502 -2.3162 4.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2736 -2.7476 5.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7705 -3.7464 6.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9873 -4.3582 5.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4960 -5.3695 6.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6546 -3.9265 4.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8761 -4.5100 4.4472 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1329 -2.9078 3.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5289 -0.0731 -1.6767 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3818 0.7106 -2.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6814 -1.0063 -2.5245 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7717 -0.4800 -3.8347 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2582 -0.9021 -2.0498 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2013 -1.2806 -0.7716 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2674 -2.1095 -0.2898 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9000 -3.3966 -0.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1471 -4.2771 0.2726 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2191 -5.6820 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3178 -6.0683 0.7402 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5136 -3.9803 1.7058 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4025 -4.9093 2.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1994 -2.6056 1.6812 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4908 -2.1267 2.9362 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2414 -1.6223 1.0368 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9155 -0.4302 0.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 -0.7182 -4.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7349 -1.5576 -6.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6236 -2.5100 -6.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3769 -3.3640 -7.4524 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9820 -3.6216 -4.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7768 -3.4486 -6.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1186 -5.0433 -5.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0031 -1.9109 -4.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4634 0.4332 -2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2491 2.5736 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0929 3.0132 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5741 3.2013 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5913 4.7779 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2959 6.2699 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0290 7.1134 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6257 7.2947 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8404 6.6922 2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3898 7.3207 4.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4258 4.5280 4.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2036 4.6490 5.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0562 3.6699 3.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4626 1.7836 2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6992 1.9912 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2586 0.6802 -3.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2163 0.4045 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3221 2.3202 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1851 2.5133 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8252 -1.0103 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2857 -0.9648 3.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3199 -2.3105 5.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2769 -4.1063 7.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9830 -5.6702 7.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2534 -5.2412 5.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6890 -2.6118 3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1164 -0.6676 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8438 1.4909 -2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0619 -2.0271 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3481 -1.1680 -4.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5655 -1.4398 -2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5751 -2.3761 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0102 -3.9712 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3781 -5.8381 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6769 -6.3246 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5409 -5.3287 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3970 -3.8586 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4523 -4.7381 3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0995 -2.7191 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0981 -2.7489 3.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6017 -1.3959 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3430 0.3518 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2834 0.0413 -4.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1879 -1.4470 -6.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0715 -4.0543 -7.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 64 2 0
64 65 1 0
65 66 2 0
66 67 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
17 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
13 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 2 0
32 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
55 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
66 3 1 0
28 6 1 0
51 30 1 0
62 53 1 0
26 8 1 0
46 39 1 0
24 15 1 0
1 68 1 0
1 69 1 0
1 70 1 0
4 71 1 0
64114 1 0
65115 1 0
67116 1 0
9 72 1 0
11 73 1 0
12 74 1 0
15 75 1 1
17 76 1 1
18 77 1 0
18 78 1 0
19 79 1 0
20 80 1 6
21 81 1 0
22 82 1 1
23 83 1 0
24 84 1 6
25 85 1 0
27 86 1 0
30 87 1 6
32 88 1 1
33 89 1 0
33 90 1 0
37 91 1 0
38 92 1 0
40 93 1 0
41 94 1 0
43 95 1 0
45 96 1 0
46 97 1 0
47 98 1 1
48 99 1 0
49100 1 6
50101 1 0
51102 1 6
53103 1 6
55104 1 6
56105 1 0
56106 1 0
57107 1 0
58108 1 1
59109 1 0
60110 1 6
61111 1 0
62112 1 1
63113 1 0
M CHG 1 7 1
M END
3D SDF for NP0054598 (Peonidin 3-(6''-caffeylsophoroside)-5-glucoside)
Mrv1652304282202542D
67 73 0 0 1 0 999 V2000
-0.7145 -0.4125 0.0000 C 0 0 0 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
0.0000 -1.6500 0.0000 C 0 0 0 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 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 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
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 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
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 O 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 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -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
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
4 10 1 0 0 0 0
9 11 1 0 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 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
16 18 1 6 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
24 29 1 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
15 32 1 6 0 0 0
14 33 1 6 0 0 0
13 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 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
35 40 1 0 0 0 0
39 41 1 1 0 0 0
41 42 1 0 0 0 0
38 43 1 6 0 0 0
37 44 1 1 0 0 0
36 45 1 6 0 0 0
8 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
46 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
49 54 1 0 0 0 0
3 55 1 0 0 0 0
56 55 1 6 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
56 61 1 0 0 0 0
60 62 1 6 0 0 0
62 63 1 0 0 0 0
59 64 1 1 0 0 0
58 65 1 6 0 0 0
57 66 1 1 0 0 0
1 67 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054598
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC(=CC=C1O)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@@H](COC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(67-42-38(58)35(55)32(52)28(14-45)65-42)36(56)33(53)29(66-43)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1/t27-,28-,29+,31-,32-,33-,34+,35+,36-,37-,38-,40+,41-,42+,43-/m1/s1
> <INCHI_KEY>
DGVPBUDMTNUREK-UFGNZQGASA-O
> <FORMULA>
C43H49O24
> <MOLECULAR_WEIGHT>
949.84
> <EXACT_MASS>
949.260828878
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
116
> <JCHEM_AVERAGE_POLARIZABILITY>
91.55029184890228
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3S,4R,5S,6S)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
1.27
> <JCHEM_LOGP>
-1.2320000000000046
> <ALOGPS_LOGS>
-3.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.337462642396366
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.660263280227702
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615
> <JCHEM_POLAR_SURFACE_AREA>
387.27000000000004
> <JCHEM_REFRACTIVITY>
228.82700000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.15e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3S,4R,5S,6S)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0054598 (Peonidin 3-(6''-caffeylsophoroside)-5-glucoside)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 2.667 -0.000 0.000 0.00 0.00 O+1 HETATM 8 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 0.000 -16.940 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 2.667 -18.480 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 9.336 -10.010 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+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 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.334 -10.010 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 67 CONECT 2 1 3 CONECT 3 2 4 55 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 46 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 34 CONECT 14 13 15 33 CONECT 15 14 16 32 CONECT 16 15 17 18 CONECT 17 16 12 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 CONECT 24 23 25 29 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 31 CONECT 28 27 29 30 CONECT 29 28 24 CONECT 30 28 CONECT 31 27 CONECT 32 15 CONECT 33 14 CONECT 34 13 35 CONECT 35 34 36 40 CONECT 36 35 37 45 CONECT 37 36 38 44 CONECT 38 37 39 43 CONECT 39 38 40 41 CONECT 40 39 35 CONECT 41 39 42 CONECT 42 41 CONECT 43 38 CONECT 44 37 CONECT 45 36 CONECT 46 8 47 51 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 54 CONECT 50 49 51 52 CONECT 51 50 46 CONECT 52 50 53 CONECT 53 52 CONECT 54 49 CONECT 55 3 56 CONECT 56 55 57 61 CONECT 57 56 58 66 CONECT 58 57 59 65 CONECT 59 58 60 64 CONECT 60 59 61 62 CONECT 61 60 56 CONECT 62 60 63 CONECT 63 62 CONECT 64 59 CONECT 65 58 CONECT 66 57 CONECT 67 1 MASTER 0 0 0 0 0 0 0 0 67 0 146 0 END SMILES for NP0054598 (Peonidin 3-(6''-caffeylsophoroside)-5-glucoside)COC1=CC(=CC=C1O)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@@H](COC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI for NP0054598 (Peonidin 3-(6''-caffeylsophoroside)-5-glucoside)InChI=1S/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(67-42-38(58)35(55)32(52)28(14-45)65-42)36(56)33(53)29(66-43)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1/t27-,28-,29+,31-,32-,33-,34+,35+,36-,37-,38-,40+,41-,42+,43-/m1/s1 3D Structure for NP0054598 (Peonidin 3-(6''-caffeylsophoroside)-5-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C43H49O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 949.8400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 949.26083 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3S,4R,5S,6S)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(2S,3S,4R,5S,6S)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(=CC=C1O)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@@H](COC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(67-42-38(58)35(55)32(52)28(14-45)65-42)36(56)33(53)29(66-43)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1/t27-,28-,29+,31-,32-,33-,34+,35+,36-,37-,38-,40+,41-,42+,43-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DGVPBUDMTNUREK-UFGNZQGASA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
