Showing NP-Card for Peonidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside (NP0054600)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:54:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:54:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054600 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Peonidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Peonidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside is found in Ipomoea nil . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054600 (Peonidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside)
Mrv1652304282202542D
78 85 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 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
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 2 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
0.7145 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 -11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -11.5500 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 1 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 2 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 1 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
32 31 1 1 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
36 37 1 0 0 0 0
32 37 1 0 0 0 0
36 38 1 1 0 0 0
38 39 1 0 0 0 0
35 40 1 6 0 0 0
34 41 1 1 0 0 0
33 42 1 6 0 0 0
15 43 1 6 0 0 0
14 44 1 1 0 0 0
13 45 1 6 0 0 0
46 45 1 1 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
46 51 1 0 0 0 0
50 52 1 6 0 0 0
52 53 1 0 0 0 0
49 54 1 6 0 0 0
48 55 1 1 0 0 0
47 56 1 6 0 0 0
8 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
57 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
60 65 1 0 0 0 0
3 66 1 0 0 0 0
67 66 1 6 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
67 72 1 0 0 0 0
71 73 1 6 0 0 0
73 74 1 0 0 0 0
70 75 1 1 0 0 0
69 76 1 6 0 0 0
68 77 1 6 0 0 0
1 78 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054600 (Peonidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside)
RDKit 3D
137144 0 0 0 0 0 0 0 0999 V2000
-5.0111 -0.6096 8.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8008 0.1285 8.1835 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3463 0.2157 6.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9908 -0.3644 5.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5264 -0.2624 4.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2768 -0.9369 3.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2424 -1.7448 3.8077 O 0 0 0 0 0 3 0 0 0 0 0 0
-6.0167 -2.4280 3.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0084 -3.2735 3.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7711 -3.9696 2.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7835 -4.8348 2.9166 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5623 -3.8388 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5757 -2.9910 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3098 -2.8030 -0.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4762 -3.1719 -1.8108 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7005 -2.5142 -2.7437 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6038 -3.1110 -3.9556 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9404 -2.1057 -4.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7709 -2.6666 -6.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9304 -3.4814 -4.6000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7305 -4.4799 -5.5406 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9134 -4.0119 -3.5720 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1727 -4.0558 -4.0965 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9214 -3.0462 -2.3658 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1315 -1.7789 -2.8822 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7691 -2.2566 1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7887 -1.4392 1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9882 -0.7354 2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0008 0.0838 1.6518 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5466 0.4515 0.3958 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6271 -0.5041 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3670 -0.1101 -0.2577 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5138 -1.3675 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8524 -1.1025 -0.4416 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4037 -0.4810 -1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7065 -0.0883 -2.4900 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8832 -0.3030 -1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5853 -0.7302 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0050 -0.6034 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5794 -1.1909 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9332 -1.1165 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7840 -0.4907 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0803 -0.4843 0.2824 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2285 -0.0197 -0.2990 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0510 -1.1482 -0.5107 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2535 -0.7714 -1.1018 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9638 -2.0569 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1910 -2.8117 -2.3555 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1082 -0.0230 -0.0913 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3222 0.3089 -0.7132 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3483 1.2109 0.3236 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0055 1.6920 1.4787 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9641 0.8470 0.7235 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2390 2.0192 0.9769 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1761 0.0451 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9421 0.6657 -2.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8074 0.0016 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1254 0.7945 0.8350 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5074 0.9702 0.6620 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6200 2.0898 0.6812 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4763 2.7563 1.9188 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0715 1.8596 0.4379 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4058 2.5165 -0.7511 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2149 3.6519 -0.5476 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4883 3.3935 -0.9739 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9428 3.9998 -2.0904 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0037 5.0426 -1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4856 5.6774 -2.8719 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9218 4.5078 -3.0479 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5763 5.3679 -3.9312 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7792 5.2509 -2.4616 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6183 4.8206 -3.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5758 4.8972 -1.0347 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0137 5.9724 -0.2448 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3743 0.4588 4.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6925 1.0629 5.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1797 0.9407 6.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5263 1.5273 7.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2108 -0.7431 9.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9612 -1.5934 7.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8634 -0.0717 7.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8844 -0.9201 5.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1852 -3.3915 4.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3712 -5.3722 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1765 -4.4024 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3025 -4.2975 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9541 -4.0134 -3.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0144 -1.6873 -4.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6729 -1.2674 -5.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8038 -2.6082 -6.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3221 -2.5881 -5.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7637 -5.3722 -5.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6057 -5.0286 -3.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2176 -4.0305 -5.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6463 -3.4115 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9334 -1.8410 -3.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6327 -1.3368 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4448 0.3927 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2145 0.3876 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3349 -1.8705 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0738 -2.0453 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3779 0.1836 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9925 -1.2047 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9438 -1.6734 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4111 -1.5616 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0461 0.5222 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1259 -0.1711 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1587 -2.6632 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9314 -1.8817 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4158 -3.2387 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2638 -0.6146 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0683 -0.0789 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3715 2.0084 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9217 1.3565 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0053 0.2508 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4867 1.9005 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5024 1.2172 -2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3830 0.4609 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1309 0.3670 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8774 1.6747 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1365 2.7380 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4599 2.8429 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6140 2.4455 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3080 3.7362 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5344 3.2183 -2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8515 4.4660 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6346 5.7581 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7662 6.6085 -2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5821 3.6460 -3.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0351 6.1094 -4.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8201 6.3503 -2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8071 5.0657 -2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4818 4.8188 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6910 5.8716 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9465 0.5730 3.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7922 1.6192 5.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8313 1.4774 8.6907 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 75 2 0
75 76 1 0
76 77 2 0
77 78 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
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
46 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
42 55 1 0
55 56 1 0
55 57 2 0
32 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
66 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
77 3 1 0
28 6 1 0
62 30 1 0
73 64 1 0
26 8 1 0
57 39 1 0
24 15 1 0
53 44 1 0
1 79 1 0
1 80 1 0
1 81 1 0
4 82 1 0
75135 1 0
76136 1 0
78137 1 0
9 83 1 0
11 84 1 0
12 85 1 0
15 86 1 1
17 87 1 1
18 88 1 0
18 89 1 0
19 90 1 0
20 91 1 6
21 92 1 0
22 93 1 1
23 94 1 0
24 95 1 1
25 96 1 0
27 97 1 0
30 98 1 6
32 99 1 6
33100 1 0
33101 1 0
37102 1 0
38103 1 0
40104 1 0
41105 1 0
44106 1 6
46107 1 6
47108 1 0
47109 1 0
48110 1 0
49111 1 1
50112 1 0
51113 1 6
52114 1 0
53115 1 1
54116 1 0
56117 1 0
57118 1 0
58119 1 1
59120 1 0
60121 1 6
61122 1 0
62123 1 1
64124 1 1
66125 1 6
67126 1 0
67127 1 0
68128 1 0
69129 1 6
70130 1 0
71131 1 1
72132 1 0
73133 1 6
74134 1 0
M CHG 1 7 1
M END
3D SDF for NP0054600 (Peonidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside)
Mrv1652304282202542D
78 85 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 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
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 2 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
0.7145 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 -11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -11.5500 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 1 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 2 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 1 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
32 31 1 1 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
36 37 1 0 0 0 0
32 37 1 0 0 0 0
36 38 1 1 0 0 0
38 39 1 0 0 0 0
35 40 1 6 0 0 0
34 41 1 1 0 0 0
33 42 1 6 0 0 0
15 43 1 6 0 0 0
14 44 1 1 0 0 0
13 45 1 6 0 0 0
46 45 1 1 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
46 51 1 0 0 0 0
50 52 1 6 0 0 0
52 53 1 0 0 0 0
49 54 1 6 0 0 0
48 55 1 1 0 0 0
47 56 1 6 0 0 0
8 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
57 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
60 65 1 0 0 0 0
3 66 1 0 0 0 0
67 66 1 6 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
67 72 1 0 0 0 0
71 73 1 6 0 0 0
73 74 1 0 0 0 0
70 75 1 1 0 0 0
69 76 1 6 0 0 0
68 77 1 6 0 0 0
1 78 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054600
> <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@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)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/C49H58O29/c1-68-26-9-18(4-5-21(26)54)44-27(12-20-24(70-44)10-19(53)11-25(20)72-47-42(66)38(62)34(58)29(14-51)75-47)73-49-45(78-48-43(67)39(63)35(59)30(15-52)76-48)40(64)36(60)31(77-49)16-69-32(56)7-3-17-2-6-23(22(55)8-17)71-46-41(65)37(61)33(57)28(13-50)74-46/h2-12,28-31,33-43,45-52,57-67H,13-16H2,1H3,(H2-,53,54,55)/p+1/b7-3+/t28-,29-,30+,31-,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,45-,46-,47-,48+,49-/m1/s1
> <INCHI_KEY>
VWOWUABVZPSWGQ-ZVOGWRIRSA-O
> <FORMULA>
C49H59O29
> <MOLECULAR_WEIGHT>
1111.981
> <EXACT_MASS>
1111.3136523
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
137
> <JCHEM_AVERAGE_POLARIZABILITY>
106.5702163693602
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
0.44
> <JCHEM_LOGP>
-3.895300000000002
> <ALOGPS_LOGS>
-2.87
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.376471914518103
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.661066241505375
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789477937503863
> <JCHEM_POLAR_SURFACE_AREA>
466.4200000000002
> <JCHEM_REFRACTIVITY>
260.9714000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.55e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0054600 (Peonidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-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 C UNK 0 1.334 -19.250 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.334 -20.790 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 0.000 -21.560 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.334 -20.790 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.334 -19.250 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 0.000 -18.480 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.667 -18.480 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.001 -19.250 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -2.667 -21.560 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 0.000 -23.100 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 2.667 -21.560 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 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 9.336 -10.010 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -1.334 -10.010 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 78 CONECT 2 1 3 CONECT 3 2 4 66 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 57 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 31 CONECT 28 27 29 30 CONECT 29 28 24 CONECT 30 28 CONECT 31 27 32 CONECT 32 31 33 37 CONECT 33 32 34 42 CONECT 34 33 35 41 CONECT 35 34 36 40 CONECT 36 35 37 38 CONECT 37 36 32 CONECT 38 36 39 CONECT 39 38 CONECT 40 35 CONECT 41 34 CONECT 42 33 CONECT 43 15 CONECT 44 14 CONECT 45 13 46 CONECT 46 45 47 51 CONECT 47 46 48 56 CONECT 48 47 49 55 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 48 CONECT 56 47 CONECT 57 8 58 62 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 65 CONECT 61 60 62 63 CONECT 62 61 57 CONECT 63 61 64 CONECT 64 63 CONECT 65 60 CONECT 66 3 67 CONECT 67 66 68 72 CONECT 68 67 69 77 CONECT 69 68 70 76 CONECT 70 69 71 75 CONECT 71 70 72 73 CONECT 72 71 67 CONECT 73 71 74 CONECT 74 73 CONECT 75 70 CONECT 76 69 CONECT 77 68 CONECT 78 1 MASTER 0 0 0 0 0 0 0 0 78 0 170 0 END SMILES for NP0054600 (Peonidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-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@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)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 NP0054600 (Peonidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside)InChI=1S/C49H58O29/c1-68-26-9-18(4-5-21(26)54)44-27(12-20-24(70-44)10-19(53)11-25(20)72-47-42(66)38(62)34(58)29(14-51)75-47)73-49-45(78-48-43(67)39(63)35(59)30(15-52)76-48)40(64)36(60)31(77-49)16-69-32(56)7-3-17-2-6-23(22(55)8-17)71-46-41(65)37(61)33(57)28(13-50)74-46/h2-12,28-31,33-43,45-52,57-67H,13-16H2,1H3,(H2-,53,54,55)/p+1/b7-3+/t28-,29-,30+,31-,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,45-,46-,47-,48+,49-/m1/s1 3D Structure for NP0054600 (Peonidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C49H59O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1111.9810 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1111.31365 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3S,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@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)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/C49H58O29/c1-68-26-9-18(4-5-21(26)54)44-27(12-20-24(70-44)10-19(53)11-25(20)72-47-42(66)38(62)34(58)29(14-51)75-47)73-49-45(78-48-43(67)39(63)35(59)30(15-52)76-48)40(64)36(60)31(77-49)16-69-32(56)7-3-17-2-6-23(22(55)8-17)71-46-41(65)37(61)33(57)28(13-50)74-46/h2-12,28-31,33-43,45-52,57-67H,13-16H2,1H3,(H2-,53,54,55)/p+1/b7-3+/t28-,29-,30+,31-,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,45-,46-,47-,48+,49-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VWOWUABVZPSWGQ-ZVOGWRIRSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
