Showing NP-Card for Delphinidin 3-glucoside-5,3'-di-(6-caffeoylglucoside) (NP0051388)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-27 22:46:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-27 22:46:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0051388 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Delphinidin 3-glucoside-5,3'-di-(6-caffeoylglucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Delphinidin 3-glucoside-5,3'-di-(6-caffeoylglucoside) is found in Gentiana makinoi and Gentiana triflora. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0051388 (Delphinidin 3-glucoside-5,3'-di-(6-caffeoylglucoside))
Mrv1652304282200462D
79 86 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
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
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 1 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 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
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 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
5.0013 -0.4125 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 2 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 1 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
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -4.1250 0.0000 C 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
-6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -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
-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 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
15 20 1 6 0 0 0
14 21 1 1 0 0 0
13 22 1 6 0 0 0
8 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
23 28 1 0 0 0 0
27 29 1 0 0 0 0
30 29 1 1 0 0 0
30 31 1 0 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
30 35 1 0 0 0 0
34 36 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
42 47 1 0 0 0 0
46 48 1 0 0 0 0
45 49 1 0 0 0 0
33 50 1 6 0 0 0
32 51 1 1 0 0 0
31 52 1 1 0 0 0
26 53 1 0 0 0 0
25 54 1 0 0 0 0
3 55 1 0 0 0 0
56 55 1 1 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
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
68 73 1 0 0 0 0
72 74 1 0 0 0 0
71 75 1 0 0 0 0
59 76 1 6 0 0 0
58 77 1 1 0 0 0
57 78 1 1 0 0 0
1 79 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0051388 (Delphinidin 3-glucoside-5,3'-di-(6-caffeoylglucoside))
RDKit 3D
132139 0 0 0 0 0 0 0 0999 V2000
4.2942 1.9418 0.4245 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9083 3.0755 0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3983 4.0220 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3482 3.7056 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8801 4.5154 -2.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4155 5.8037 -2.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9820 6.5725 -3.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0068 6.0733 -4.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5733 6.8584 -5.7910 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4729 4.7852 -4.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4998 4.2728 -6.2060 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8943 4.0425 -3.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9640 3.4021 2.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4266 2.6338 3.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8682 2.2384 3.1301 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2087 1.4387 2.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8415 0.0604 2.3499 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9457 -0.6165 1.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5859 -1.3281 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6265 -1.6681 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3189 -2.4074 -1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3024 -2.7689 -2.7110 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0609 -2.8517 -2.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0043 -2.5495 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 -2.9750 -1.4536 O 0 0 0 0 0 3 0 0 0 0 0 0
1.7351 -2.7370 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4464 -3.2612 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4698 -4.2631 -2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7077 -4.7486 -2.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6716 -5.7521 -3.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2254 -2.7709 -0.8069 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4429 -1.7548 0.1602 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6657 -1.9766 0.7033 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2699 -0.9703 1.3882 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7758 -1.0198 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1462 0.6731 -0.1622 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.9994 -2.0069 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7437 -2.1369 3.3659 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0976 -1.6639 4.6218 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8891 -2.7508 5.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0391 -3.8693 5.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8430 -1.4224 5.4500 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.7340 0.3872 2.6528 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2577 -1.5227 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3146 -1.8047 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7691 -0.4117 3.4759 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0613 -0.0194 3.1828 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2505 0.3588 4.7043 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8454 -0.0568 5.8752 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4668 1.8073 4.4383 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9631 2.6157 5.4556 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0531 4.9965 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7202 2.6853 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3843 6.2016 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2585 3.0287 -3.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3049 3.2840 4.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7539 1.7624 3.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 3.2351 2.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8155 0.1339 2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6117 -1.3085 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5096 -2.1810 -3.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8039 -3.4363 -2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 -4.6378 -2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2305 -6.1104 -3.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2005 -1.9367 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2906 -0.1796 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2118 -0.6917 -2.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0743 -0.8655 -4.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7010 1.0878 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4326 1.6477 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5621 1.8845 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8563 -0.2954 2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 -0.7612 4.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6857 -3.0818 4.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2740 -2.4925 6.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5246 -4.7256 5.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4407 -2.3989 5.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0150 -1.1907 7.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6165 -1.4891 3.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6513 -0.5082 3.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1674 0.0833 4.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1623 -0.3138 6.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5808 1.9530 4.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4803 3.4635 5.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
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64 63 1 0
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14 13 1 0
13 2 1 0
2 1 2 0
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8 10 1 0
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15 78 1 0
78 79 1 0
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49 50 1 0
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37 52 1 0
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54 56 1 0
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33 58 2 0
61 70 1 0
70 71 1 0
70 68 1 0
68 69 1 0
68 66 1 0
66 67 1 0
66 63 1 0
26 59 1 0
58 27 1 0
24 73 1 0
56 35 1 0
74 17 1 0
51 44 1 0
12 5 1 0
65119 1 0
64117 1 0
64118 1 0
63116 1 6
61115 1 6
72126 1 0
17 90 1 1
15 89 1 6
14 87 1 0
14 88 1 0
3 80 1 0
4 81 1 0
6 82 1 0
7 83 1 0
9 84 1 0
11 85 1 0
12 86 1 0
78131 1 6
79132 1 0
76129 1 1
77130 1 0
74127 1 1
75128 1 0
20 91 1 0
22 92 1 0
23 93 1 0
28 94 1 0
30 95 1 0
32 96 1 0
35 97 1 1
37 98 1 1
38 99 1 0
38100 1 0
42101 1 0
43102 1 0
45103 1 0
46104 1 0
48105 1 0
50106 1 0
51107 1 0
52108 1 6
53109 1 0
54110 1 1
55111 1 0
56112 1 6
57113 1 0
58114 1 0
70124 1 1
71125 1 0
68122 1 6
69123 1 0
66120 1 1
67121 1 0
M CHG 1 25 1
M END
3D SDF for NP0051388 (Delphinidin 3-glucoside-5,3'-di-(6-caffeoylglucoside))
Mrv1652304282200462D
79 86 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
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
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 1 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 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
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 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
5.0013 -0.4125 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 2 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 1 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
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -4.1250 0.0000 C 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
-6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -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
-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 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
15 20 1 6 0 0 0
14 21 1 1 0 0 0
13 22 1 6 0 0 0
8 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
23 28 1 0 0 0 0
27 29 1 0 0 0 0
30 29 1 1 0 0 0
30 31 1 0 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
30 35 1 0 0 0 0
34 36 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
42 47 1 0 0 0 0
46 48 1 0 0 0 0
45 49 1 0 0 0 0
33 50 1 6 0 0 0
32 51 1 1 0 0 0
31 52 1 1 0 0 0
26 53 1 0 0 0 0
25 54 1 0 0 0 0
3 55 1 0 0 0 0
56 55 1 1 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
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
68 73 1 0 0 0 0
72 74 1 0 0 0 0
71 75 1 0 0 0 0
59 76 1 6 0 0 0
58 77 1 1 0 0 0
57 78 1 1 0 0 0
1 79 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0051388
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4O[C@@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@H](O)[C@H](O)[C@@H]4O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@@H]3O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C51H52O28/c52-16-33-39(62)42(65)45(68)51(77-33)76-32-15-23-29(13-22(53)14-30(23)74-49-46(69)43(66)40(63)34(78-49)17-71-36(59)7-3-19-1-5-24(54)26(56)9-19)73-48(32)21-11-28(58)38(61)31(12-21)75-50-47(70)44(67)41(64)35(79-50)18-72-37(60)8-4-20-2-6-25(55)27(57)10-20/h1-15,33-35,39-47,49-52,62-70H,16-18H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1/t33-,34+,35-,39-,40-,41-,42+,43+,44+,45-,46+,47+,49-,50-,51-/m1/s1
> <INCHI_KEY>
CMHKKALEZOJWDP-WQVFQPDCSA-O
> <FORMULA>
C51H53O28
> <MOLECULAR_WEIGHT>
1113.956
> <EXACT_MASS>
1113.271787487
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
132
> <JCHEM_AVERAGE_POLARIZABILITY>
105.43097265966503
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-{[(2S,3S,4S,5S,6S)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyphenyl)-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
2.22
> <JCHEM_LOGP>
1.0345999999999984
> <ALOGPS_LOGS>
-3.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.234440219529956
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.658704506193083
> <JCHEM_PKA_STRONGEST_BASIC>
-3.954306912699601
> <JCHEM_POLAR_SURFACE_AREA>
465.03000000000014
> <JCHEM_REFRACTIVITY>
269.58619999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.69e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,3S,4S,5S,6S)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyphenyl)-7-hydroxy-3-{[(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 NP0051388 (Delphinidin 3-glucoside-5,3'-di-(6-caffeoylglucoside))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 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.002 6.160 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.336 6.930 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 10.669 6.160 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.669 4.620 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 9.336 3.850 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 12.003 3.850 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 13.337 4.620 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 14.670 3.850 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 14.670 2.310 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 16.004 4.620 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 16.004 6.160 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 17.338 6.930 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 17.338 8.470 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 18.672 9.240 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 20.005 8.470 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 20.005 6.930 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 18.672 6.160 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 21.339 6.160 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 21.339 9.240 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 12.003 6.930 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 9.336 8.470 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 6.668 6.930 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 9.336 -0.770 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 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.667 -7.700 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 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -6.668 -5.390 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 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -13.337 -7.700 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -14.670 -6.930 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -14.670 -10.010 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 0.000 -7.700 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 79 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 23 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 22 CONECT 14 13 15 21 CONECT 15 14 16 20 CONECT 16 15 17 18 CONECT 17 16 12 CONECT 18 16 19 CONECT 19 18 CONECT 20 15 CONECT 21 14 CONECT 22 13 CONECT 23 8 24 28 CONECT 24 23 25 CONECT 25 24 26 54 CONECT 26 25 27 53 CONECT 27 26 28 29 CONECT 28 27 23 CONECT 29 27 30 CONECT 30 29 31 35 CONECT 31 30 32 52 CONECT 32 31 33 51 CONECT 33 32 34 50 CONECT 34 33 35 36 CONECT 35 34 30 CONECT 36 34 37 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 42 CONECT 42 41 43 47 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 49 CONECT 46 45 47 48 CONECT 47 46 42 CONECT 48 46 CONECT 49 45 CONECT 50 33 CONECT 51 32 CONECT 52 31 CONECT 53 26 CONECT 54 25 CONECT 55 3 56 CONECT 56 55 57 61 CONECT 57 56 58 78 CONECT 58 57 59 77 CONECT 59 58 60 76 CONECT 60 59 61 62 CONECT 61 60 56 CONECT 62 60 63 CONECT 63 62 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 68 CONECT 68 67 69 73 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 75 CONECT 72 71 73 74 CONECT 73 72 68 CONECT 74 72 CONECT 75 71 CONECT 76 59 CONECT 77 58 CONECT 78 57 CONECT 79 1 MASTER 0 0 0 0 0 0 0 0 79 0 172 0 END SMILES for NP0051388 (Delphinidin 3-glucoside-5,3'-di-(6-caffeoylglucoside))OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4O[C@@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@H](O)[C@H](O)[C@@H]4O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@@H]3O)=C2)[C@H](O)[C@@H](O)[C@@H]1O INCHI for NP0051388 (Delphinidin 3-glucoside-5,3'-di-(6-caffeoylglucoside))InChI=1S/C51H52O28/c52-16-33-39(62)42(65)45(68)51(77-33)76-32-15-23-29(13-22(53)14-30(23)74-49-46(69)43(66)40(63)34(78-49)17-71-36(59)7-3-19-1-5-24(54)26(56)9-19)73-48(32)21-11-28(58)38(61)31(12-21)75-50-47(70)44(67)41(64)35(79-50)18-72-37(60)8-4-20-2-6-25(55)27(57)10-20/h1-15,33-35,39-47,49-52,62-70H,16-18H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1/t33-,34+,35-,39-,40-,41-,42+,43+,44+,45-,46+,47+,49-,50-,51-/m1/s1 3D Structure for NP0051388 (Delphinidin 3-glucoside-5,3'-di-(6-caffeoylglucoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H53O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1113.9560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1113.27179 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-{[(2S,3S,4S,5S,6S)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyphenyl)-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-{[(2S,3S,4S,5S,6S)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyphenyl)-7-hydroxy-3-{[(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 | OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4O[C@@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@H](O)[C@H](O)[C@@H]4O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@@H]3O)=C2)[C@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H52O28/c52-16-33-39(62)42(65)45(68)51(77-33)76-32-15-23-29(13-22(53)14-30(23)74-49-46(69)43(66)40(63)34(78-49)17-71-36(59)7-3-19-1-5-24(54)26(56)9-19)73-48(32)21-11-28(58)38(61)31(12-21)75-50-47(70)44(67)41(64)35(79-50)18-72-37(60)8-4-20-2-6-25(55)27(57)10-20/h1-15,33-35,39-47,49-52,62-70H,16-18H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1/t33-,34+,35-,39-,40-,41-,42+,43+,44+,45-,46+,47+,49-,50-,51-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CMHKKALEZOJWDP-WQVFQPDCSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
