Showing NP-Card for Cyanidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside (NP0054575)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:53:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:53:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054575 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside is found in Ipomoea nil . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054575 (Cyanidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside)
Mrv1652304282202532D
66 72 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
2.1434 -2.8875 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
2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8592 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8592 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 -11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -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
1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 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
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
-0.7145 -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
-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 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 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
-1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 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 6 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
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
31 36 1 0 0 0 0
35 37 1 6 0 0 0
37 38 1 0 0 0 0
34 39 1 6 0 0 0
33 40 1 1 0 0 0
32 41 1 6 0 0 0
27 42 1 0 0 0 0
15 43 1 1 0 0 0
14 44 1 1 0 0 0
13 45 1 1 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
49 53 1 0 0 0 0
3 54 1 0 0 0 0
55 54 1 1 0 0 0
55 56 1 0 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
55 60 1 0 0 0 0
59 61 1 1 0 0 0
61 62 1 0 0 0 0
58 63 1 6 0 0 0
57 64 1 1 0 0 0
56 65 1 6 0 0 0
1 66 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054575 (Cyanidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside)
RDKit 3D
113119 0 0 0 0 0 0 0 0999 V2000
1.6078 1.3959 1.0396 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6568 0.3355 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7647 0.0437 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8094 0.8612 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9553 0.6627 -1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0216 -0.3096 -2.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1246 -0.4502 -3.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2286 0.3942 -3.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3344 0.2457 -3.9764 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1584 1.3752 -2.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2240 2.1964 -2.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4307 3.2512 -1.1254 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9566 4.3590 -1.7022 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2818 4.3811 -2.0135 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6248 5.7473 -2.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9844 5.6963 -2.8936 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0739 4.2334 -0.7191 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6732 5.2221 0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7079 2.8984 -0.1447 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1421 1.9179 -1.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2337 2.7535 0.0759 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8881 3.4025 1.2464 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0317 1.5000 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5937 -0.5621 0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4906 -0.2380 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4062 -1.4003 1.4405 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9206 -1.8579 0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7796 -2.9024 0.5560 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7550 -3.2230 -0.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0468 -2.7321 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2875 -1.6358 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5929 -1.1646 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8968 -0.0715 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8595 0.4641 2.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8926 1.5635 3.0118 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1565 2.7371 2.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0880 3.1629 1.5332 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7818 2.3100 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8740 2.2872 -0.5582 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8563 3.4145 2.3723 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4990 4.7727 2.3827 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0219 2.9265 3.7848 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8307 3.0246 4.5079 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6554 1.5827 3.8038 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9844 1.3178 5.1574 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1922 0.3999 1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1323 -0.2266 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4543 0.2265 0.7868 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8271 -1.3093 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5381 -1.7952 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2757 -2.8059 -0.9320 O 0 0 0 0 0 3 0 0 0 0 0 0
-6.0291 -3.3075 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8701 -4.4376 -1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0133 -5.0298 -2.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9757 -6.0846 -3.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7507 -6.6017 -3.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6606 -7.6708 -4.6351 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6175 -6.0272 -3.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3770 -6.5159 -3.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6544 -4.9468 -2.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9918 -4.1945 0.8741 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6390 -4.8825 1.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6254 -3.7764 1.3683 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1287 -4.7950 2.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8300 -2.5473 2.2335 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7098 -2.9630 3.2597 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7630 -0.8438 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7420 1.7394 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1847 -0.9853 -2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1850 -1.2161 -4.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4240 -0.4393 -4.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4483 3.5066 -0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6454 3.6133 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5309 6.4892 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0300 6.0042 -3.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2032 6.0781 -3.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1687 4.2429 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2221 5.2852 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2958 2.7356 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8100 1.0433 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9964 1.6823 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6433 2.7810 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9706 2.2737 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9616 0.6739 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0357 -0.0708 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3327 -1.0830 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2679 -2.5605 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5254 -1.1635 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7926 1.4466 3.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3783 4.1579 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4120 1.2997 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9441 2.7687 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7474 1.6393 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0147 2.8664 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5253 5.0656 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7472 3.6369 4.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1738 3.6107 4.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9374 0.7611 3.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2674 1.6377 5.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3753 1.2453 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1690 -0.2316 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6010 -1.7698 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9806 -4.6361 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8891 -6.5396 -3.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7675 -8.0414 -4.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 -6.1483 -3.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7227 -4.5486 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9051 -4.7838 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6339 -5.8642 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0642 -3.5453 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 -4.6187 2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0977 -2.2258 2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1491 -3.5672 3.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
16 15 1 0
15 14 1 0
14 13 1 0
13 12 1 0
12 11 1 0
11 10 1 0
10 23 2 0
23 5 1 0
5 4 1 0
4 3 2 0
3 2 1 0
2 1 2 0
2 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
37 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
33 46 1 0
46 47 2 0
47 48 1 0
47 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 2 0
28 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
12 21 1 0
21 22 1 0
21 19 1 0
19 20 1 0
19 17 1 0
17 18 1 0
17 14 1 0
8 10 1 0
65 26 1 0
52 30 1 0
60 53 1 0
50 32 1 0
44 35 1 0
16 76 1 0
15 74 1 0
15 75 1 0
14 73 1 6
12 72 1 1
23 83 1 0
4 68 1 0
3 67 1 0
25 84 1 0
25 85 1 0
26 86 1 1
28 87 1 1
31 88 1 0
35 89 1 1
37 90 1 6
38 91 1 0
38 92 1 0
39 93 1 0
40 94 1 6
41 95 1 0
42 96 1 1
43 97 1 0
44 98 1 6
45 99 1 0
46100 1 0
48101 1 0
49102 1 0
54103 1 0
55104 1 0
57105 1 0
59106 1 0
60107 1 0
61108 1 6
62109 1 0
63110 1 6
64111 1 0
65112 1 1
66113 1 0
6 69 1 0
7 70 1 0
9 71 1 0
21 81 1 1
22 82 1 0
19 79 1 1
20 80 1 0
17 77 1 6
18 78 1 0
M CHG 1 51 1
M END
3D SDF for NP0054575 (Cyanidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside)
Mrv1652304282202532D
66 72 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
2.1434 -2.8875 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
2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8592 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8592 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 -11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -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
1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 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
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
-0.7145 -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
-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 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 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
-1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 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 6 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
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
31 36 1 0 0 0 0
35 37 1 6 0 0 0
37 38 1 0 0 0 0
34 39 1 6 0 0 0
33 40 1 1 0 0 0
32 41 1 6 0 0 0
27 42 1 0 0 0 0
15 43 1 1 0 0 0
14 44 1 1 0 0 0
13 45 1 1 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
49 53 1 0 0 0 0
3 54 1 0 0 0 0
55 54 1 1 0 0 0
55 56 1 0 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
55 60 1 0 0 0 0
59 61 1 1 0 0 0
61 62 1 0 0 0 0
58 63 1 6 0 0 0
57 64 1 1 0 0 0
56 65 1 6 0 0 0
1 66 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054575
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC[C@@H]1O[C@@H](OC2=CC(\C=C\C(=O)OC[C@H]3O[C@@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)[C@H](O)[C@H](O)[C@@H]3O)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C42H46O24/c43-12-26-30(50)33(53)36(56)40(64-26)61-23-10-17(45)9-22-18(23)11-25(39(60-22)16-3-5-19(46)21(48)8-16)63-42-38(58)35(55)32(52)28(66-42)14-59-29(49)6-2-15-1-4-20(47)24(7-15)62-41-37(57)34(54)31(51)27(13-44)65-41/h1-11,26-28,30-38,40-44,50-58H,12-14H2,(H3-,45,46,47,48,49)/p+1/t26-,27+,28-,30-,31-,32-,33+,34+,35-,36-,37-,38-,40-,41-,42-/m1/s1
> <INCHI_KEY>
QJCCYVIQLKHDMG-RWZIWUMZSA-O
> <FORMULA>
C42H47O24
> <MOLECULAR_WEIGHT>
935.813
> <EXACT_MASS>
935.245178814
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
113
> <JCHEM_AVERAGE_POLARIZABILITY>
88.77275751190538
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
1.00
> <JCHEM_LOGP>
-1.8103000000000038
> <ALOGPS_LOGS>
-3.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.983729230960835
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.647820182475487
> <JCHEM_PKA_STRONGEST_BASIC>
-3.67896969579464
> <JCHEM_POLAR_SURFACE_AREA>
398.2700000000001
> <JCHEM_REFRACTIVITY>
224.0758000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.09e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0054575 (Cyanidin 3-[6-(3-glucosylcaffeyl)glucoside]-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 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.001 -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 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 8.002 -9.240 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 10.669 -9.240 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 9.336 -11.550 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 10.669 -12.320 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.669 -13.860 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.336 -14.630 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 9.336 -16.170 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 10.669 -16.940 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 12.003 -16.170 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 12.003 -14.630 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 13.337 -16.940 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 13.337 -18.480 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 14.670 -19.250 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 14.670 -20.790 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 13.337 -21.560 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 12.003 -20.790 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 12.003 -19.250 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 10.669 -21.560 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 10.669 -23.100 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 13.337 -23.100 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 16.004 -21.560 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 16.004 -18.480 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 10.669 -18.480 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 2.667 -7.700 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 2.667 -4.620 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 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 0.000 -7.700 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 66 CONECT 2 1 3 CONECT 3 2 4 54 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 45 CONECT 14 13 15 44 CONECT 15 14 16 43 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 42 CONECT 28 27 29 30 CONECT 29 28 24 CONECT 30 28 31 CONECT 31 30 32 36 CONECT 32 31 33 41 CONECT 33 32 34 40 CONECT 34 33 35 39 CONECT 35 34 36 37 CONECT 36 35 31 CONECT 37 35 38 CONECT 38 37 CONECT 39 34 CONECT 40 33 CONECT 41 32 CONECT 42 27 CONECT 43 15 CONECT 44 14 CONECT 45 13 CONECT 46 8 47 51 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 53 CONECT 50 49 51 52 CONECT 51 50 46 CONECT 52 50 CONECT 53 49 CONECT 54 3 55 CONECT 55 54 56 60 CONECT 56 55 57 65 CONECT 57 56 58 64 CONECT 58 57 59 63 CONECT 59 58 60 61 CONECT 60 59 55 CONECT 61 59 62 CONECT 62 61 CONECT 63 58 CONECT 64 57 CONECT 65 56 CONECT 66 1 MASTER 0 0 0 0 0 0 0 0 66 0 144 0 END SMILES for NP0054575 (Cyanidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside)OC[C@@H]1O[C@@H](OC2=CC(\C=C\C(=O)OC[C@H]3O[C@@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)[C@H](O)[C@H](O)[C@@H]3O)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI for NP0054575 (Cyanidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside)InChI=1S/C42H46O24/c43-12-26-30(50)33(53)36(56)40(64-26)61-23-10-17(45)9-22-18(23)11-25(39(60-22)16-3-5-19(46)21(48)8-16)63-42-38(58)35(55)32(52)28(66-42)14-59-29(49)6-2-15-1-4-20(47)24(7-15)62-41-37(57)34(54)31(51)27(13-44)65-41/h1-11,26-28,30-38,40-44,50-58H,12-14H2,(H3-,45,46,47,48,49)/p+1/t26-,27+,28-,30-,31-,32-,33+,34+,35-,36-,37-,38-,40-,41-,42-/m1/s1 3D Structure for NP0054575 (Cyanidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C42H47O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 935.8130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 935.24518 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@@H]1O[C@@H](OC2=CC(\C=C\C(=O)OC[C@H]3O[C@@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)[C@H](O)[C@H](O)[C@@H]3O)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C42H46O24/c43-12-26-30(50)33(53)36(56)40(64-26)61-23-10-17(45)9-22-18(23)11-25(39(60-22)16-3-5-19(46)21(48)8-16)63-42-38(58)35(55)32(52)28(66-42)14-59-29(49)6-2-15-1-4-20(47)24(7-15)62-41-37(57)34(54)31(51)27(13-44)65-41/h1-11,26-28,30-38,40-44,50-58H,12-14H2,(H3-,45,46,47,48,49)/p+1/t26-,27+,28-,30-,31-,32-,33+,34+,35-,36-,37-,38-,40-,41-,42-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QJCCYVIQLKHDMG-RWZIWUMZSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
