Showing NP-Card for Delphinidin 3-glucoside-7,3'-di-(6-(E)-sinapoylglucoside) (NP0060961)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 05:54:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 05:54:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0060961 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Delphinidin 3-glucoside-7,3'-di-(6-(E)-sinapoylglucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Delphinidin 3-glucoside-7,3'-di-(6-(E)-sinapoylglucoside) is found in Vanda spp. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0060961 (Delphinidin 3-glucoside-7,3'-di-(6-(E)-sinapoylglucoside))
Mrv1652304282207542D
85 92 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
0.7145 -3.7125 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
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
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
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
9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 2.4750 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
10.7171 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 4.9500 0.0000 C 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
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
-2.1434 -1.2375 0.0000 C 0 0 2 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
-3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 1 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
-4.2868 0.0000 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.8250 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
-7.8592 -0.4125 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
-8.5737 -1.6500 0.0000 C 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
-9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -0.4125 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
-8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -2.8875 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
-2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
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4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
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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
26 30 1 0 0 0 0
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32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
32 37 1 0 0 0 0
36 38 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 2 0 0 0 0
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44 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
47 52 1 0 0 0 0
46 53 1 0 0 0 0
53 54 1 0 0 0 0
35 55 1 6 0 0 0
34 56 1 1 0 0 0
33 57 1 6 0 0 0
3 58 1 0 0 0 0
1 59 1 0 0 0 0
60 59 1 1 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
60 65 1 0 0 0 0
64 66 1 6 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
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68 70 1 0 0 0 0
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75 76 1 0 0 0 0
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78 79 1 0 0 0 0
75 80 1 0 0 0 0
74 81 1 0 0 0 0
81 82 1 0 0 0 0
63 83 1 6 0 0 0
62 84 1 1 0 0 0
61 85 1 1 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0060961 (Delphinidin 3-glucoside-7,3'-di-(6-(E)-sinapoylglucoside))
RDKit 3D
146153 0 0 0 0 0 0 0 0999 V2000
5.2603 -6.5103 -6.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8311 -5.5025 -5.4170 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.9102 -2.0722 -4.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0700 -0.8967 -4.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3384 0.2639 -3.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4490 1.4147 -3.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 1.4308 -4.5625 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7805 2.6126 -3.2626 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9231 3.7271 -3.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3274 4.8525 -2.4500 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3061 5.8406 -2.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3503 6.2876 -0.9692 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4403 5.0655 -0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6149 3.9933 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0775 2.8622 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3072 1.7065 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8057 0.5973 1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0104 1.6388 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2580 0.5033 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0526 0.4667 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0728 -4.3143 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2735 -1.9393 4.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0963 -1.4614 4.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1646 -2.3489 4.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 -1.8430 5.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4769 -2.7595 5.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3530 -4.1466 5.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6637 0.4025 4.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8619 2.6623 4.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4068 -0.1072 4.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2630 -0.6163 2.8681 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.1247 0.4219 2.2412 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.3449 1.5969 1.7066 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.8422 1.5093 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5633 2.7739 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3382 3.9301 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6359 7.0209 -0.9038 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4108 6.6629 0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
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49 50 2 0
49 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 1 0
56 57 1 0
55 58 2 0
58 59 1 0
58 60 1 0
60 61 1 0
61 62 1 0
60 63 2 0
46 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
42 40 2 0
40 41 1 0
40 38 1 0
38 39 1 0
38 37 2 0
14 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
5 80 2 0
80 81 1 0
81 82 1 0
82 83 1 0
81 84 2 0
84 85 1 0
84 3 1 0
78 12 1 0
73 16 1 0
37 36 1 0
72 20 1 0
68 44 1 0
33 24 1 0
63 53 1 0
1 86 1 0
1 87 1 0
1 88 1 0
4 89 1 0
6 90 1 0
7 91 1 0
11 92 1 0
11 93 1 0
12 94 1 1
14 95 1 1
17 96 1 0
19 97 1 0
21 98 1 0
24 99 1 6
26100 1 1
27101 1 0
27102 1 0
28103 1 0
29104 1 1
30105 1 0
31106 1 6
32107 1 0
33108 1 1
34109 1 0
73135 1 0
70134 1 0
44113 1 6
46114 1 1
47115 1 0
47116 1 0
51117 1 0
52118 1 0
54119 1 0
57120 1 0
57121 1 0
57122 1 0
59123 1 0
62124 1 0
62125 1 0
62126 1 0
63127 1 0
64128 1 6
65129 1 0
66130 1 1
67131 1 0
68132 1 6
69133 1 0
41112 1 0
39111 1 0
37110 1 0
74136 1 1
75137 1 0
76138 1 6
77139 1 0
78140 1 1
79141 1 0
80142 1 0
83143 1 0
83144 1 0
83145 1 0
85146 1 0
M CHG 1 71 1
M END
3D SDF for NP0060961 (Delphinidin 3-glucoside-7,3'-di-(6-(E)-sinapoylglucoside))
Mrv1652304282207542D
85 92 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
0.7145 -3.7125 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
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
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
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
9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 2.4750 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
10.7171 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 4.9500 0.0000 C 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
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
-2.1434 -1.2375 0.0000 C 0 0 2 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
-3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 1 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
-4.2868 0.0000 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.8250 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
-7.8592 -0.4125 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
-8.5737 -1.6500 0.0000 C 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
-9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -0.4125 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
-8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -2.8875 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
-2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 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
26 30 1 0 0 0 0
25 31 1 0 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
32 37 1 0 0 0 0
36 38 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 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
47 48 1 0 0 0 0
48 49 2 0 0 0 0
44 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
47 52 1 0 0 0 0
46 53 1 0 0 0 0
53 54 1 0 0 0 0
35 55 1 6 0 0 0
34 56 1 1 0 0 0
33 57 1 6 0 0 0
3 58 1 0 0 0 0
1 59 1 0 0 0 0
60 59 1 1 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
60 65 1 0 0 0 0
64 66 1 6 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 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
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
72 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
75 80 1 0 0 0 0
74 81 1 0 0 0 0
81 82 1 0 0 0 0
63 83 1 6 0 0 0
62 84 1 1 0 0 0
61 85 1 1 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0060961
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@@H]2O[C@@H](OC3=CC(O)=C4C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=[O+]C4=C3)C3=CC(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC(OC)=C(O)C(OC)=C5)[C@@H](O)[C@H](O)[C@H]4O)=C(O)C(O)=C3)[C@@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C55H60O30/c1-73-29-9-21(10-30(74-2)41(29)62)5-7-38(59)77-19-36-44(65)47(68)49(70)53(84-36)79-24-15-26(57)25-17-34(82-55-50(71)46(67)43(64)35(18-56)83-55)52(80-28(25)16-24)23-13-27(58)40(61)33(14-23)81-54-51(72)48(69)45(66)37(85-54)20-78-39(60)8-6-22-11-31(75-3)42(63)32(12-22)76-4/h5-17,35-37,43-51,53-56,64-72H,18-20H2,1-4H3,(H4-,57,58,59,60,61,62,63)/p+1/t35-,36+,37-,43-,44-,45-,46+,47+,48+,49+,50-,51-,53-,54-,55-/m1/s1
> <INCHI_KEY>
SRALQJSERXBZGK-NDGMBFRGSA-O
> <FORMULA>
C55H61O30
> <MOLECULAR_WEIGHT>
1202.062
> <EXACT_MASS>
1201.324216984
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
146
> <JCHEM_AVERAGE_POLARIZABILITY>
115.0025403442057
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
2.62
> <JCHEM_LOGP>
0.5925999999999978
> <ALOGPS_LOGS>
-3.96
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.251575883245476
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.522744629616284
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540610556364717
> <JCHEM_POLAR_SURFACE_AREA>
461.4900000000001
> <JCHEM_REFRACTIVITY>
291.4772
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.36e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0060961 (Delphinidin 3-glucoside-7,3'-di-(6-(E)-sinapoylglucoside))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 1.334 -6.930 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 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.668 2.310 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 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 8.002 6.160 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 9.336 6.930 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 10.669 6.160 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 10.669 4.620 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 9.336 3.850 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 12.003 3.850 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 13.337 4.620 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 14.670 3.850 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 14.670 2.310 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 16.004 4.620 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 17.338 3.850 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 18.672 4.620 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 18.672 6.160 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 21.339 6.160 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 21.339 4.620 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 20.005 3.850 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 22.673 3.850 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 24.006 4.620 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 22.673 6.930 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 20.005 8.470 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 21.339 9.240 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 12.003 6.930 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 9.336 8.470 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 6.668 6.930 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -5.335 0.000 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -8.002 0.000 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -10.669 0.000 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -10.669 1.540 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -13.337 0.000 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -14.670 -0.770 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -14.670 -2.310 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -16.004 -3.080 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -17.338 -2.310 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -17.338 -0.770 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -16.004 -0.000 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -18.672 -0.000 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -20.005 -0.770 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -18.672 -3.080 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -16.004 -4.620 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 -17.338 -5.390 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 CONECT 1 2 6 59 CONECT 2 1 3 CONECT 3 2 4 58 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 31 CONECT 26 25 27 30 CONECT 27 26 28 29 CONECT 28 27 23 CONECT 29 27 CONECT 30 26 CONECT 31 25 32 CONECT 32 31 33 37 CONECT 33 32 34 57 CONECT 34 33 35 56 CONECT 35 34 36 55 CONECT 36 35 37 38 CONECT 37 36 32 CONECT 38 36 39 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 CONECT 44 43 45 49 CONECT 45 44 46 CONECT 46 45 47 53 CONECT 47 46 48 52 CONECT 48 47 49 50 CONECT 49 48 44 CONECT 50 48 51 CONECT 51 50 CONECT 52 47 CONECT 53 46 54 CONECT 54 53 CONECT 55 35 CONECT 56 34 CONECT 57 33 CONECT 58 3 CONECT 59 1 60 CONECT 60 59 61 65 CONECT 61 60 62 85 CONECT 62 61 63 84 CONECT 63 62 64 83 CONECT 64 63 65 66 CONECT 65 64 60 CONECT 66 64 67 CONECT 67 66 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 CONECT 72 71 73 77 CONECT 73 72 74 CONECT 74 73 75 81 CONECT 75 74 76 80 CONECT 76 75 77 78 CONECT 77 76 72 CONECT 78 76 79 CONECT 79 78 CONECT 80 75 CONECT 81 74 82 CONECT 82 81 CONECT 83 63 CONECT 84 62 CONECT 85 61 MASTER 0 0 0 0 0 0 0 0 85 0 184 0 END SMILES for NP0060961 (Delphinidin 3-glucoside-7,3'-di-(6-(E)-sinapoylglucoside))COC1=CC(\C=C\C(=O)OC[C@@H]2O[C@@H](OC3=CC(O)=C4C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=[O+]C4=C3)C3=CC(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC(OC)=C(O)C(OC)=C5)[C@@H](O)[C@H](O)[C@H]4O)=C(O)C(O)=C3)[C@@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O INCHI for NP0060961 (Delphinidin 3-glucoside-7,3'-di-(6-(E)-sinapoylglucoside))InChI=1S/C55H60O30/c1-73-29-9-21(10-30(74-2)41(29)62)5-7-38(59)77-19-36-44(65)47(68)49(70)53(84-36)79-24-15-26(57)25-17-34(82-55-50(71)46(67)43(64)35(18-56)83-55)52(80-28(25)16-24)23-13-27(58)40(61)33(14-23)81-54-51(72)48(69)45(66)37(85-54)20-78-39(60)8-6-22-11-31(75-3)42(63)32(12-22)76-4/h5-17,35-37,43-51,53-56,64-72H,18-20H2,1-4H3,(H4-,57,58,59,60,61,62,63)/p+1/t35-,36+,37-,43-,44-,45-,46+,47+,48+,49+,50-,51-,53-,54-,55-/m1/s1 3D Structure for NP0060961 (Delphinidin 3-glucoside-7,3'-di-(6-(E)-sinapoylglucoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H61O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1202.0620 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1201.32422 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-(3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-(3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(\C=C\C(=O)OC[C@@H]2O[C@@H](OC3=CC(O)=C4C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=[O+]C4=C3)C3=CC(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC(OC)=C(O)C(OC)=C5)[C@@H](O)[C@H](O)[C@H]4O)=C(O)C(O)=C3)[C@@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H60O30/c1-73-29-9-21(10-30(74-2)41(29)62)5-7-38(59)77-19-36-44(65)47(68)49(70)53(84-36)79-24-15-26(57)25-17-34(82-55-50(71)46(67)43(64)35(18-56)83-55)52(80-28(25)16-24)23-13-27(58)40(61)33(14-23)81-54-51(72)48(69)45(66)37(85-54)20-78-39(60)8-6-22-11-31(75-3)42(63)32(12-22)76-4/h5-17,35-37,43-51,53-56,64-72H,18-20H2,1-4H3,(H4-,57,58,59,60,61,62,63)/p+1/t35-,36+,37-,43-,44-,45-,46+,47+,48+,49+,50-,51-,53-,54-,55-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SRALQJSERXBZGK-NDGMBFRGSA-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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
