Showing NP-Card for Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(2-O-(tartaryl)malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside] (NP0060929)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 05:53:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 05:53:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0060929 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(2-O-(tartaryl)malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(2-O-(tartaryl)malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside] is found in Anemone coronaria. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0060929 (Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(2-O-(tartaryl)malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside])
Mrv1652304282207532D
94101 0 0 1 0 999 V2000
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M CHG 1 7 1
M END
3D MOL for NP0060929 (Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(2-O-(tartaryl)malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside])
RDKit 3D
153160 0 0 0 0 0 0 0 0999 V2000
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-8.1362 3.6073 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8645 4.2338 1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5281 4.8855 3.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7206 4.9049 5.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2747 3.9357 3.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3819 -2.4291 -2.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -3.8088 -6.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0956 -1.8812 -6.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1261 0.4649 -4.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5657 0.3869 -2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0091 2.0062 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9811 5.6464 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7730 6.0378 3.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1586 5.3567 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6819 7.7097 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2209 5.8258 3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2977 6.2843 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
57 56 1 0
56 55 1 0
55 54 1 0
54 53 1 0
53 52 1 0
52 51 1 0
51 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 93 1 0
93 94 1 0
93 91 1 0
91 92 1 0
91 89 1 0
89 90 1 0
19 88 1 0
88 87 2 0
87 86 1 0
86 76 2 0
76 77 1 0
77 78 2 0
78 79 1 0
79 80 1 0
79 81 2 0
81 82 1 0
81 83 1 0
83 84 1 0
83 85 2 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 42 1 0
42 43 1 0
42 44 1 0
44 46 1 0
44 45 2 0
38 39 1 0
39 41 1 0
39 40 2 0
29 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
53 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 2 0
67 68 1 0
68 75 2 0
75 73 1 0
73 74 1 0
73 71 2 0
71 72 1 0
71 70 1 0
70 69 2 0
62 60 1 0
60 61 1 0
60 58 1 0
58 59 1 0
58 55 1 0
49 51 1 0
69 68 1 0
76 25 1 0
85 77 1 0
87 23 1 0
89 17 1 0
6 5 1 0
57129 1 0
56127 1 0
56128 1 0
55126 1 6
53125 1 6
51124 1 6
27109 1 1
24108 1 0
22107 1 0
20106 1 0
17105 1 6
15104 1 1
14102 1 0
14103 1 0
3 95 1 0
4 96 1 0
12101 1 0
11100 1 0
9 99 1 0
7 98 1 0
6 97 1 0
93152 1 1
94153 1 0
91150 1 6
92151 1 0
89148 1 6
90149 1 0
88147 1 0
78142 1 0
80143 1 0
82144 1 0
84145 1 0
85146 1 0
29110 1 1
30111 1 0
30112 1 0
34113 1 0
34114 1 0
38115 1 1
42117 1 6
43118 1 0
46119 1 0
41116 1 0
47120 1 1
48121 1 0
49122 1 1
50123 1 0
62134 1 1
66135 1 0
67136 1 0
75141 1 0
74140 1 0
72139 1 0
70138 1 0
69137 1 0
60132 1 6
61133 1 0
58130 1 6
59131 1 0
M CHG 1 86 1
M END
3D SDF for NP0060929 (Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(2-O-(tartaryl)malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside])
Mrv1652304282207532D
94101 0 0 1 0 999 V2000
-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
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 3 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
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 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
2.8579 0.8250 0.0000 C 0 0 1 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
4.2868 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 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
2.8579 0.0000 0.0000 O 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 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 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
5.7158 -1.6500 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 -0.4125 0.0000 O 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
7.8592 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1073 0.0862 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
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 1 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
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
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 C 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
0.7145 7.0125 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 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 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
1.4289 -1.6500 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 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 2 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
-1.4289 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -4.1250 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 -5.3625 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 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -7.4250 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
-0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -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 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -9.0750 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
-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 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 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
15 35 1 1 0 0 0
14 36 1 1 0 0 0
13 37 1 6 0 0 0
38 37 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
38 43 1 0 0 0 0
42 44 1 1 0 0 0
44 45 1 0 0 0 0
41 46 1 6 0 0 0
40 47 1 1 0 0 0
39 48 1 6 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 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
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
53 58 1 0 0 0 0
56 59 1 0 0 0 0
55 60 1 0 0 0 0
8 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
61 66 1 0 0 0 0
65 67 1 0 0 0 0
64 68 1 0 0 0 0
63 69 1 0 0 0 0
3 70 1 0 0 0 0
1 71 1 0 0 0 0
72 71 1 6 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
72 77 1 0 0 0 0
76 78 1 1 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
84 89 1 0 0 0 0
87 90 1 0 0 0 0
86 91 1 0 0 0 0
75 92 1 1 0 0 0
74 93 1 6 0 0 0
73 94 1 6 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0060929
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[C@@H]5O[C@@H](COC(=O)\C=C\C6=CC(O)=C(O)C=C6)[C@@H](O)[C@H](O)[C@@H]5O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](COC(=O)CC(=O)O[C@H]([C@H](O)C(O)=O)C(O)=O)[C@H](O)[C@@H]2O)[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C58H58O36/c59-17-34-42(72)46(76)52(92-38(68)8-4-21-2-6-26(61)29(64)10-21)58(89-34)94-53-47(77)44(74)36(19-85-39(69)16-40(70)93-51(55(82)83)49(79)54(80)81)91-57(53)88-33-15-24-27(62)13-23(14-32(24)87-50(33)22-11-30(65)41(71)31(66)12-22)86-56-48(78)45(75)43(73)35(90-56)18-84-37(67)7-3-20-1-5-25(60)28(63)9-20/h1-15,34-36,42-49,51-53,56-59,72-79H,16-19H2,(H9-,60,61,62,63,64,65,66,67,68,71,80,81,82,83)/p+1/t34-,35+,36-,42-,43-,44+,45+,46+,47+,48+,49+,51-,52-,53-,56-,57-,58+/m1/s1
> <INCHI_KEY>
QSILDJSBWRMWKU-GXHMXSEASA-O
> <FORMULA>
C58H59O36
> <MOLECULAR_WEIGHT>
1332.073
> <EXACT_MASS>
1331.27805464
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
124.007114707908
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5R,6R)-6-[({3-[(1R,2S)-1,2-dicarboxy-2-hydroxyethoxy]-3-oxopropanoyl}oxy)methyl]-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-dihydroxyoxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6S)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
2.68
> <JCHEM_LOGP>
0.6318999999999984
> <ALOGPS_LOGS>
-3.72
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.377271991524646
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9161937646904934
> <JCHEM_PKA_STRONGEST_BASIC>
-6.026571841281528
> <JCHEM_POLAR_SURFACE_AREA>
592.2300000000002
> <JCHEM_REFRACTIVITY>
308.07189999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.59e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R,6R)-6-[({3-[(1R,2S)-1,2-dicarboxy-2-hydroxyethoxy]-3-oxopropanoyl}oxy)methyl]-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-dihydroxyoxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6S)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0060929 (Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(2-O-(tartaryl)malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside])PDB for NP0060929 (Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(2-O-(tartaryl)malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside])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 -2.310 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 0.000 1.540 0.000 0.00 0.00 O+1 HETATM 8 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 4.001 2.310 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.002 0.000 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 5.335 0.000 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 12.003 -0.770 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 13.337 -3.080 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 14.670 -2.310 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 14.670 -0.770 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 16.004 0.000 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 13.337 0.000 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 16.004 -3.080 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 16.004 -4.620 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 17.338 -2.310 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 18.672 -3.080 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 17.338 -0.770 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 9.534 0.161 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 8.002 6.160 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 9.336 6.930 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 10.669 6.160 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 10.669 4.620 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 9.336 3.850 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 12.003 3.850 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 13.337 4.620 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 12.003 6.930 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 9.336 8.470 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 6.668 6.930 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 6.668 8.470 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 8.002 9.240 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 5.335 9.240 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 5.335 10.780 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 4.001 11.550 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 2.667 10.780 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 1.334 11.550 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 1.334 13.090 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 2.667 13.860 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 4.001 13.090 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 0.000 13.860 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 0.000 10.780 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 1.334 3.850 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 0.000 4.620 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 0.000 6.160 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 1.334 6.930 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 2.667 6.160 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 2.667 4.620 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 4.001 6.930 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 1.334 8.470 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -1.334 6.930 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -1.334 -5.390 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 -0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -0.000 -12.320 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -0.000 -13.860 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -0.000 -16.940 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 -0.000 -18.480 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -2.667 -16.940 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 CONECT 1 2 6 71 CONECT 2 1 3 CONECT 3 2 4 70 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 61 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 37 CONECT 14 13 15 36 CONECT 15 14 16 35 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 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 30 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 CONECT 30 26 31 32 CONECT 31 30 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 CONECT 35 15 CONECT 36 14 CONECT 37 13 38 CONECT 38 37 39 43 CONECT 39 38 40 48 CONECT 40 39 41 47 CONECT 41 40 42 46 CONECT 42 41 43 44 CONECT 43 42 38 CONECT 44 42 45 CONECT 45 44 CONECT 46 41 CONECT 47 40 CONECT 48 39 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 CONECT 53 52 54 58 CONECT 54 53 55 CONECT 55 54 56 60 CONECT 56 55 57 59 CONECT 57 56 58 CONECT 58 57 53 CONECT 59 56 CONECT 60 55 CONECT 61 8 62 66 CONECT 62 61 63 CONECT 63 62 64 69 CONECT 64 63 65 68 CONECT 65 64 66 67 CONECT 66 65 61 CONECT 67 65 CONECT 68 64 CONECT 69 63 CONECT 70 3 CONECT 71 1 72 CONECT 72 71 73 77 CONECT 73 72 74 94 CONECT 74 73 75 93 CONECT 75 74 76 92 CONECT 76 75 77 78 CONECT 77 76 72 CONECT 78 76 79 CONECT 79 78 80 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 CONECT 83 82 84 CONECT 84 83 85 89 CONECT 85 84 86 CONECT 86 85 87 91 CONECT 87 86 88 90 CONECT 88 87 89 CONECT 89 88 84 CONECT 90 87 CONECT 91 86 CONECT 92 75 CONECT 93 74 CONECT 94 73 MASTER 0 0 0 0 0 0 0 0 94 0 202 0 END 3D PDB for NP0060929 (Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(2-O-(tartaryl)malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside])SMILES for NP0060929 (Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(2-O-(tartaryl)malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside])OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[C@@H]5O[C@@H](COC(=O)\C=C\C6=CC(O)=C(O)C=C6)[C@@H](O)[C@H](O)[C@@H]5O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](COC(=O)CC(=O)O[C@H]([C@H](O)C(O)=O)C(O)=O)[C@H](O)[C@@H]2O)[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H]1O INCHI for NP0060929 (Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(2-O-(tartaryl)malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside])InChI=1S/C58H58O36/c59-17-34-42(72)46(76)52(92-38(68)8-4-21-2-6-26(61)29(64)10-21)58(89-34)94-53-47(77)44(74)36(19-85-39(69)16-40(70)93-51(55(82)83)49(79)54(80)81)91-57(53)88-33-15-24-27(62)13-23(14-32(24)87-50(33)22-11-30(65)41(71)31(66)12-22)86-56-48(78)45(75)43(73)35(90-56)18-84-37(67)7-3-20-1-5-25(60)28(63)9-20/h1-15,34-36,42-49,51-53,56-59,72-79H,16-19H2,(H9-,60,61,62,63,64,65,66,67,68,71,80,81,82,83)/p+1/t34-,35+,36-,42-,43-,44+,45+,46+,47+,48+,49+,51-,52-,53-,56-,57-,58+/m1/s1 Structure for NP0060929 (Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(2-O-(tartaryl)malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside])
3D Structure for NP0060929 (Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(2-O-(tartaryl)malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H59O36 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1332.0730 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1331.27805 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3R,4S,5R,6R)-6-[({3-[(1R,2S)-1,2-dicarboxy-2-hydroxyethoxy]-3-oxopropanoyl}oxy)methyl]-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-dihydroxyoxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6S)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(2S,3R,4S,5R,6R)-6-[({3-[(1R,2S)-1,2-dicarboxy-2-hydroxyethoxy]-3-oxopropanoyl}oxy)methyl]-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-dihydroxyoxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6S)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[C@@H]5O[C@@H](COC(=O)\C=C\C6=CC(O)=C(O)C=C6)[C@@H](O)[C@H](O)[C@@H]5O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](COC(=O)CC(=O)O[C@H]([C@H](O)C(O)=O)C(O)=O)[C@H](O)[C@@H]2O)[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H58O36/c59-17-34-42(72)46(76)52(92-38(68)8-4-21-2-6-26(61)29(64)10-21)58(89-34)94-53-47(77)44(74)36(19-85-39(69)16-40(70)93-51(55(82)83)49(79)54(80)81)91-57(53)88-33-15-24-27(62)13-23(14-32(24)87-50(33)22-11-30(65)41(71)31(66)12-22)86-56-48(78)45(75)43(73)35(90-56)18-84-37(67)7-3-20-1-5-25(60)28(63)9-20/h1-15,34-36,42-49,51-53,56-59,72-79H,16-19H2,(H9-,60,61,62,63,64,65,66,67,68,71,80,81,82,83)/p+1/t34-,35+,36-,42-,43-,44+,45+,46+,47+,48+,49+,51-,52-,53-,56-,57-,58+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QSILDJSBWRMWKU-GXHMXSEASA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
