Showing NP-Card for Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside (NP0339450)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 21:55:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 21:55:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0339450 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0339450 (Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside)
Mrv2104 05272300272D
67 73 0 0 0 0 999 V2000
-1.6500 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 1.5027 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.2211 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9223 2.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 2.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9223 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6368 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6368 2.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0789 1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 -0.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 2.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 -1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 -2.2098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2079 -2.6223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9224 -2.2098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9224 -1.3848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2079 -0.9723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6368 -0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6368 -2.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 -3.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -3.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0658 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0790 -0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7934 -1.3848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7934 -2.2098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0789 -2.6223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3645 -2.2098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3645 -1.3848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6500 -2.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0790 -3.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5079 -2.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5079 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2224 -1.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -5.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 -6.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 -7.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -7.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9356 -7.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9356 -6.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9356 -4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9356 -3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -3.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -8.3973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0790 -7.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 -2.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0657 -2.6223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7802 -2.2098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7802 -1.3848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0658 -0.9723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3513 -1.3848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0657 -0.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4947 -0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4947 -2.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0657 -3.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7802 -3.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 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
7 6 1 0 0 0 0
6 5 2 0 0 0 0
5 8 1 0 0 0 0
7 10 2 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
13 11 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
2 17 1 0 0 0 0
4 18 1 0 0 0 0
9 19 1 0 0 0 0
16 20 1 0 0 0 0
15 21 1 0 0 0 0
27 19 1 1 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
23 31 1 1 0 0 0
24 25 1 0 0 0 0
24 30 1 6 0 0 0
25 26 1 0 0 0 0
25 29 1 1 0 0 0
26 27 1 0 0 0 0
26 28 1 6 0 0 0
31 32 1 0 0 0 0
21 33 1 0 0 0 0
39 18 1 1 0 0 0
34 35 1 0 0 0 0
34 39 1 0 0 0 0
35 36 1 0 0 0 0
35 43 1 1 0 0 0
36 37 1 0 0 0 0
36 42 1 6 0 0 0
37 38 1 0 0 0 0
37 41 1 1 0 0 0
38 39 1 0 0 0 0
38 40 1 6 0 0 0
43 44 1 0 0 0 0
53 32 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
45 50 1 0 0 0 0
45 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
48 55 1 0 0 0 0
47 56 1 0 0 0 0
62 28 1 1 0 0 0
57 58 1 0 0 0 0
57 62 1 0 0 0 0
58 59 1 0 0 0 0
58 66 1 1 0 0 0
59 60 1 0 0 0 0
59 65 1 6 0 0 0
60 61 1 0 0 0 0
60 64 1 1 0 0 0
61 62 1 0 0 0 0
61 63 1 6 0 0 0
66 67 1 0 0 0 0
M CHG 1 7 1
M END
3D SDF for NP0339450 (Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside)
Mrv2104 05272300272D
67 73 0 0 0 0 999 V2000
-1.6500 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 1.5027 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.2211 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9223 2.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 2.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9223 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6368 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6368 2.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0789 1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 -0.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 2.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 -1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 -2.2098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2079 -2.6223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9224 -2.2098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9224 -1.3848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2079 -0.9723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6368 -0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6368 -2.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 -3.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -3.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0658 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0790 -0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7934 -1.3848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7934 -2.2098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0789 -2.6223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3645 -2.2098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3645 -1.3848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6500 -2.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0790 -3.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5079 -2.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5079 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2224 -1.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -5.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 -6.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 -7.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -7.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9356 -7.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9356 -6.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9356 -4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9356 -3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -3.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -8.3973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0790 -7.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 -2.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0657 -2.6223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7802 -2.2098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7802 -1.3848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0658 -0.9723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3513 -1.3848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0657 -0.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4947 -0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4947 -2.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0657 -3.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7802 -3.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 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
7 6 1 0 0 0 0
6 5 2 0 0 0 0
5 8 1 0 0 0 0
7 10 2 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
13 11 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
2 17 1 0 0 0 0
4 18 1 0 0 0 0
9 19 1 0 0 0 0
16 20 1 0 0 0 0
15 21 1 0 0 0 0
27 19 1 1 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
23 31 1 1 0 0 0
24 25 1 0 0 0 0
24 30 1 6 0 0 0
25 26 1 0 0 0 0
25 29 1 1 0 0 0
26 27 1 0 0 0 0
26 28 1 6 0 0 0
31 32 1 0 0 0 0
21 33 1 0 0 0 0
39 18 1 1 0 0 0
34 35 1 0 0 0 0
34 39 1 0 0 0 0
35 36 1 0 0 0 0
35 43 1 1 0 0 0
36 37 1 0 0 0 0
36 42 1 6 0 0 0
37 38 1 0 0 0 0
37 41 1 1 0 0 0
38 39 1 0 0 0 0
38 40 1 6 0 0 0
43 44 1 0 0 0 0
53 32 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
45 50 1 0 0 0 0
45 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
48 55 1 0 0 0 0
47 56 1 0 0 0 0
62 28 1 1 0 0 0
57 58 1 0 0 0 0
57 62 1 0 0 0 0
58 59 1 0 0 0 0
58 66 1 1 0 0 0
59 60 1 0 0 0 0
59 65 1 6 0 0 0
60 61 1 0 0 0 0
60 64 1 1 0 0 0
61 62 1 0 0 0 0
61 63 1 6 0 0 0
66 67 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0339450
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC(=CC=C1O)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=CC(O)=C2
> <INCHI_IDENTIFIER>
InChI=1/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-/s2
> <INCHI_KEY>
DGVPBUDMTNUREK-JUDRWYBTNA-O
> <FORMULA>
C43H49O24
> <MOLECULAR_WEIGHT>
949.84
> <EXACT_MASS>
949.260828878
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
116
> <JCHEM_AVERAGE_POLARIZABILITY>
92.03546568876739
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-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_LOGP>
-1.2320000000000046
> <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>
-3.678946886908562
> <JCHEM_POLAR_SURFACE_AREA>
387.2700000000001
> <JCHEM_REFRACTIVITY>
228.82700000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-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 NP0339450 (Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 -3.080 2.805 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.414 2.035 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.414 0.495 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.080 -0.275 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.746 0.495 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.746 2.035 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.413 2.805 0.000 0.00 0.00 O+1 HETATM 8 C UNK 0 -0.413 -0.275 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.921 0.495 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.921 2.035 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.255 2.805 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 3.588 5.115 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.255 4.345 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.588 2.035 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.922 2.805 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.922 4.345 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -5.747 2.805 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -3.080 -1.815 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 2.255 -0.275 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 6.256 5.115 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 6.256 2.035 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 0.921 -2.585 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 0.921 -4.125 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.255 -4.895 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 3.588 -4.125 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 3.588 -2.585 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.255 -1.815 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 4.922 -1.815 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 4.922 -4.895 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 2.255 -6.435 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.413 -4.895 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.413 -6.435 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 7.589 2.805 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -5.747 -1.815 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -7.081 -2.585 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.081 -4.125 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.747 -4.895 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.414 -4.125 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.414 -2.585 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.080 -4.895 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -5.747 -6.435 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -8.415 -4.895 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -8.415 -1.815 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -9.748 -2.585 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.080 -11.055 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.414 -11.825 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.414 -13.365 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.080 -14.135 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.746 -13.365 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.746 -11.825 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.080 -9.515 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.746 -8.745 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.746 -7.205 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -3.080 -6.435 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -3.080 -15.675 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -5.747 -14.135 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 6.256 -4.125 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 7.589 -4.895 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 8.923 -4.125 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 8.923 -2.585 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 7.589 -1.815 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 6.256 -2.585 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 7.589 -0.275 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 10.257 -1.815 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 10.257 -4.895 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 7.589 -6.435 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 8.923 -7.205 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 17 CONECT 3 2 4 CONECT 4 3 5 18 CONECT 5 4 6 8 CONECT 6 1 7 5 CONECT 7 6 10 CONECT 8 5 9 CONECT 9 8 10 19 CONECT 10 7 9 11 CONECT 11 10 13 14 CONECT 12 13 16 CONECT 13 11 12 CONECT 14 11 15 CONECT 15 14 16 21 CONECT 16 12 15 20 CONECT 17 2 CONECT 18 4 39 CONECT 19 9 27 CONECT 20 16 CONECT 21 15 33 CONECT 22 23 27 CONECT 23 22 24 31 CONECT 24 23 25 30 CONECT 25 24 26 29 CONECT 26 25 27 28 CONECT 27 19 22 26 CONECT 28 26 62 CONECT 29 25 CONECT 30 24 CONECT 31 23 32 CONECT 32 31 53 CONECT 33 21 CONECT 34 35 39 CONECT 35 34 36 43 CONECT 36 35 37 42 CONECT 37 36 38 41 CONECT 38 37 39 40 CONECT 39 18 34 38 CONECT 40 38 CONECT 41 37 CONECT 42 36 CONECT 43 35 44 CONECT 44 43 CONECT 45 46 50 51 CONECT 46 45 47 CONECT 47 46 48 56 CONECT 48 47 49 55 CONECT 49 48 50 CONECT 50 49 45 CONECT 51 45 52 CONECT 52 51 53 CONECT 53 32 52 54 CONECT 54 53 CONECT 55 48 CONECT 56 47 CONECT 57 58 62 CONECT 58 57 59 66 CONECT 59 58 60 65 CONECT 60 59 61 64 CONECT 61 60 62 63 CONECT 62 28 57 61 CONECT 63 61 CONECT 64 60 CONECT 65 59 CONECT 66 58 67 CONECT 67 66 MASTER 0 0 0 0 0 0 0 0 67 0 146 0 END SMILES for NP0339450 (Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside)COC1=CC(=CC=C1O)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=CC(O)=C2 INCHI for NP0339450 (Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside)InChI=1/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-/s2 3D Structure for NP0339450 (Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C43H49O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 949.8400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 949.26083 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3R,4S,5S,6R)-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,3R,4S,5S,6R)-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=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=CC(O)=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/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-/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DGVPBUDMTNUREK-JUDRWYBTNA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
