Showing NP-Card for Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]-3'-O-[beta-D-glucuronopyranoside] (NP0060930)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 05:53:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 05:53:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0060930 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]-3'-O-[beta-D-glucuronopyranoside] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]-3'-O-[beta-D-glucuronopyranoside] is found in Anemone coronaria. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0060930 (Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]-3'-O-[beta-D-glucuronopyranoside])
Mrv1652304282207532D
91 99 0 0 1 0 999 V2000
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M CHG 1 7 1
M END
3D MOL for NP0060930 (Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]-3'-O-[beta-D-glucuronopyranoside])
RDKit 3D
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3.2511 -5.9342 -4.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8892 -3.3334 -4.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8680 -3.7291 -6.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3660 -0.9995 -5.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1275 -1.5415 -5.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7725 -0.6730 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4540 -2.2805 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6664 -4.5241 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9012 -2.3217 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6657 -4.7725 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3591 -1.9154 -2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1513 -3.0929 -2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6375 -3.4973 -4.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
42 41 1 0
41 40 1 0
40 39 1 0
39 38 1 0
38 37 1 0
37 36 1 0
36 34 1 0
34 35 1 0
34 32 1 0
32 33 1 0
32 29 1 0
29 30 1 0
30 31 1 0
29 28 1 0
28 27 1 0
27 26 1 0
26 25 1 0
25 24 2 0
24 23 1 0
23 21 2 0
21 22 1 0
21 20 1 0
20 19 2 0
19 18 1 0
18 17 1 0
17 16 1 0
16 15 1 0
15 14 1 0
14 13 1 0
13 2 1 0
2 1 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 12 2 0
12 10 1 0
10 11 1 0
10 8 2 0
8 9 1 0
8 7 1 0
7 6 2 0
15 90 1 0
90 91 1 0
90 88 1 0
88 89 1 0
88 86 1 0
86 87 1 0
19 85 1 0
85 84 2 0
84 83 1 0
83 61 2 0
61 62 1 0
62 82 2 0
82 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
72 73 1 0
73 75 1 0
73 74 2 0
68 66 2 0
66 67 1 0
66 64 1 0
64 65 1 0
64 63 2 0
38 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 2 0
52 53 1 0
53 60 2 0
60 58 1 0
58 59 1 0
58 56 2 0
56 57 1 0
56 55 1 0
55 54 2 0
47 45 1 0
45 46 1 0
45 43 1 0
43 44 1 0
43 40 1 0
27 36 1 0
61 25 1 0
63 62 1 0
54 53 1 0
84 23 1 0
80 70 1 0
86 17 1 0
6 5 1 0
42120 1 0
41118 1 0
41119 1 0
40117 1 1
38116 1 1
36115 1 6
34113 1 6
35114 1 0
32111 1 6
33112 1 0
29107 1 1
30108 1 0
30109 1 0
31110 1 0
27106 1 1
24105 1 0
22104 1 0
20103 1 0
17102 1 1
15101 1 6
14 99 1 0
14100 1 0
3 92 1 0
4 93 1 0
12 98 1 0
11 97 1 0
9 96 1 0
7 95 1 0
6 94 1 0
90151 1 6
91152 1 0
88149 1 6
89150 1 0
86147 1 1
87148 1 0
85146 1 0
82145 1 0
70136 1 1
72137 1 1
76139 1 6
77140 1 0
78141 1 1
79142 1 0
80143 1 6
81144 1 0
75138 1 0
67135 1 0
65134 1 0
63133 1 0
47125 1 1
51126 1 0
52127 1 0
60132 1 0
59131 1 0
57130 1 0
55129 1 0
54128 1 0
45123 1 6
46124 1 0
43121 1 1
44122 1 0
M CHG 1 83 1
M END
3D SDF for NP0060930 (Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]-3'-O-[beta-D-glucuronopyranoside])
Mrv1652304282207532D
91 99 0 0 1 0 999 V2000
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 -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 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
5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -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
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 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 C 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 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 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
2.8579 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
4.2868 0.8250 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
3.5724 -0.4125 0.0000 C 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
5.0013 1.2375 0.0000 O 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
2.8579 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 2 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
1.4289 3.3000 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 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 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 4.9500 0.0000 O 0 0 0 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
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 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
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 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
-3.5724 -3.7125 0.0000 C 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
-4.2868 -4.1250 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
-6.4302 -3.7125 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
-7.1447 -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
-5.7158 -4.9500 0.0000 C 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
-7.8592 -3.7125 0.0000 O 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
-4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
4 10 1 0 0 0 0
9 11 1 0 0 0 0
12 11 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
16 18 1 6 0 0 0
18 19 1 0 0 0 0
15 20 1 1 0 0 0
14 21 1 1 0 0 0
13 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
23 28 1 0 0 0 0
27 29 1 1 0 0 0
29 30 1 0 0 0 0
26 31 1 6 0 0 0
25 32 1 1 0 0 0
24 33 1 6 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 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
38 43 1 0 0 0 0
41 44 1 0 0 0 0
40 45 1 0 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
48 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 6 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
58 64 1 6 0 0 0
57 65 1 1 0 0 0
56 66 1 1 0 0 0
3 67 1 0 0 0 0
1 68 1 0 0 0 0
69 68 1 6 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
69 74 1 0 0 0 0
73 75 1 6 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
81 86 1 0 0 0 0
84 87 1 0 0 0 0
83 88 1 0 0 0 0
72 89 1 1 0 0 0
71 90 1 6 0 0 0
70 91 1 6 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0060930
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](CO)O[C@H]2OC2=CC3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC(O)=C(O)C=C5)[C@@H](O)[C@H](O)[C@@H]4O)C=C3[O+]=C2C2=CC(O[C@@H]3O[C@H]([C@@H](O)[C@H](O)[C@@H]3O)C(O)=O)=C(O)C(O)=C2)[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C57H60O34/c58-16-33-40(70)45(75)52(91-57-51(44(74)39(69)34(17-59)87-57)89-37(67)8-4-20-2-6-25(61)28(64)10-20)56(86-33)85-32-15-23-26(62)13-22(82-54-47(77)42(72)41(71)35(88-54)18-81-36(66)7-3-19-1-5-24(60)27(63)9-19)14-30(23)83-49(32)21-11-29(65)38(68)31(12-21)84-55-48(78)43(73)46(76)50(90-55)53(79)80/h1-15,33-35,39-48,50-52,54-59,69-78H,16-18H2,(H7-,60,61,62,63,64,65,66,67,68,79,80)/p+1/t33-,34+,35+,39+,40-,41+,42-,43-,44-,45-,46-,47-,48-,50+,51+,52-,54+,55+,56+,57-/m0/s1
> <INCHI_KEY>
DMJFLJSLHRVCBA-JIHYTHFPSA-O
> <FORMULA>
C57H61O34
> <MOLECULAR_WEIGHT>
1290.08
> <EXACT_MASS>
1289.303875464
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
121.52075235779034
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3-{[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyphenyl)-3-{[(2S,3S,4S,5R,6S)-3-{[(2S,3R,4S,5S,6R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
1.83
> <JCHEM_LOGP>
-0.672800000000001
> <ALOGPS_LOGS>
-3.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.522733659666281
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3559941239985105
> <JCHEM_PKA_STRONGEST_BASIC>
-5.5344801910881385
> <JCHEM_POLAR_SURFACE_AREA>
561.2500000000002
> <JCHEM_REFRACTIVITY>
301.86689999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.27e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3-{[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyphenyl)-3-{[(2S,3S,4S,5R,6S)-3-{[(2S,3R,4S,5S,6R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0060930 (Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]-3'-O-[beta-D-glucuronopyranoside])PDB for NP0060930 (Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]-3'-O-[beta-D-glucuronopyranoside])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 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 12.003 -10.010 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 13.337 -3.080 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 13.337 0.000 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 13.337 1.540 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 12.003 2.310 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 12.003 3.850 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 13.337 4.620 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 14.670 3.850 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 14.670 2.310 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 13.337 6.160 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 10.669 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 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 6.668 2.310 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 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 9.336 -0.770 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 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 5.335 4.620 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 4.001 3.850 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 2.667 4.620 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 2.667 6.160 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 O UNK 0 5.335 6.160 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 4.001 8.470 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 5.335 9.240 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 2.667 9.240 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 1.334 6.930 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 4.001 2.310 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.335 0.000 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -13.337 -7.700 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -14.670 -10.010 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -14.670 -6.930 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -8.002 0.000 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -5.335 1.540 0.000 0.00 0.00 O+0 CONECT 1 2 6 68 CONECT 2 1 3 CONECT 3 2 4 67 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 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 23 CONECT 23 22 24 28 CONECT 24 23 25 33 CONECT 25 24 26 32 CONECT 26 25 27 31 CONECT 27 26 28 29 CONECT 28 27 23 CONECT 29 27 30 CONECT 30 29 CONECT 31 26 CONECT 32 25 CONECT 33 24 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 38 CONECT 38 37 39 43 CONECT 39 38 40 CONECT 40 39 41 45 CONECT 41 40 42 44 CONECT 42 41 43 CONECT 43 42 38 CONECT 44 41 CONECT 45 40 CONECT 46 8 47 51 CONECT 47 46 48 CONECT 48 47 49 54 CONECT 49 48 50 53 CONECT 50 49 51 52 CONECT 51 50 46 CONECT 52 50 CONECT 53 49 CONECT 54 48 55 CONECT 55 54 56 60 CONECT 56 55 57 66 CONECT 57 56 58 65 CONECT 58 57 59 64 CONECT 59 58 60 61 CONECT 60 59 55 CONECT 61 59 62 63 CONECT 62 61 CONECT 63 61 CONECT 64 58 CONECT 65 57 CONECT 66 56 CONECT 67 3 CONECT 68 1 69 CONECT 69 68 70 74 CONECT 70 69 71 91 CONECT 71 70 72 90 CONECT 72 71 73 89 CONECT 73 72 74 75 CONECT 74 73 69 CONECT 75 73 76 CONECT 76 75 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 CONECT 80 79 81 CONECT 81 80 82 86 CONECT 82 81 83 CONECT 83 82 84 88 CONECT 84 83 85 87 CONECT 85 84 86 CONECT 86 85 81 CONECT 87 84 CONECT 88 83 CONECT 89 72 CONECT 90 71 CONECT 91 70 MASTER 0 0 0 0 0 0 0 0 91 0 198 0 END 3D PDB for NP0060930 (Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]-3'-O-[beta-D-glucuronopyranoside])SMILES for NP0060930 (Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]-3'-O-[beta-D-glucuronopyranoside])OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](CO)O[C@H]2OC2=CC3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC(O)=C(O)C=C5)[C@@H](O)[C@H](O)[C@@H]4O)C=C3[O+]=C2C2=CC(O[C@@H]3O[C@H]([C@@H](O)[C@H](O)[C@@H]3O)C(O)=O)=C(O)C(O)=C2)[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H]1O INCHI for NP0060930 (Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]-3'-O-[beta-D-glucuronopyranoside])InChI=1S/C57H60O34/c58-16-33-40(70)45(75)52(91-57-51(44(74)39(69)34(17-59)87-57)89-37(67)8-4-20-2-6-25(61)28(64)10-20)56(86-33)85-32-15-23-26(62)13-22(82-54-47(77)42(72)41(71)35(88-54)18-81-36(66)7-3-19-1-5-24(60)27(63)9-19)14-30(23)83-49(32)21-11-29(65)38(68)31(12-21)84-55-48(78)43(73)46(76)50(90-55)53(79)80/h1-15,33-35,39-48,50-52,54-59,69-78H,16-18H2,(H7-,60,61,62,63,64,65,66,67,68,79,80)/p+1/t33-,34+,35+,39+,40-,41+,42-,43-,44-,45-,46-,47-,48-,50+,51+,52-,54+,55+,56+,57-/m0/s1 Structure for NP0060930 (Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]-3'-O-[beta-D-glucuronopyranoside])
3D Structure for NP0060930 (Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]-3'-O-[beta-D-glucuronopyranoside]) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H61O34 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1290.0800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1289.30388 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-(3-{[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyphenyl)-3-{[(2S,3S,4S,5R,6S)-3-{[(2S,3R,4S,5S,6R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-(3-{[(2S,3S,4S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyphenyl)-3-{[(2S,3S,4S,5R,6S)-3-{[(2S,3R,4S,5S,6R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](CO)O[C@H]2OC2=CC3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC(O)=C(O)C=C5)[C@@H](O)[C@H](O)[C@@H]4O)C=C3[O+]=C2C2=CC(O[C@@H]3O[C@H]([C@@H](O)[C@H](O)[C@@H]3O)C(O)=O)=C(O)C(O)=C2)[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H60O34/c58-16-33-40(70)45(75)52(91-57-51(44(74)39(69)34(17-59)87-57)89-37(67)8-4-20-2-6-25(61)28(64)10-20)56(86-33)85-32-15-23-26(62)13-22(82-54-47(77)42(72)41(71)35(88-54)18-81-36(66)7-3-19-1-5-24(60)27(63)9-19)14-30(23)83-49(32)21-11-29(65)38(68)31(12-21)84-55-48(78)43(73)46(76)50(90-55)53(79)80/h1-15,33-35,39-48,50-52,54-59,69-78H,16-18H2,(H7-,60,61,62,63,64,65,66,67,68,79,80)/p+1/t33-,34+,35+,39+,40-,41+,42-,43-,44-,45-,46-,47-,48-,50+,51+,52-,54+,55+,56+,57-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DMJFLJSLHRVCBA-JIHYTHFPSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
