Showing NP-Card for Cyanidin 3-[6-(6-ferulylglucosyl)-2-xylosylgalactoside] (NP0054580)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:53:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:53:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054580 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanidin 3-[6-(6-ferulylglucosyl)-2-xylosylgalactoside] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanidin 3-[6-(6-ferulylglucosyl)-2-xylosylgalactoside] is found in Foeniculum vulgare , Anthriscus sylvestris , Apium spp., Astrodaucus orientalis , Conium maculatum , Daucus carota , Oenanthe crocata , Torilis spp. and Yabea microcarpa. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054580 (Cyanidin 3-[6-(6-ferulylglucosyl)-2-xylosylgalactoside])
Mrv1652304282202532D
65 71 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 2 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 2 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
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 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
-3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 O 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
1.4289 -6.6000 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 2 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 1 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 0 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
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
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
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
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
20 19 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
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24 26 1 1 0 0 0
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27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
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36 37 2 0 0 0 0
32 37 1 0 0 0 0
35 38 1 0 0 0 0
34 39 1 0 0 0 0
39 40 1 0 0 0 0
23 41 1 6 0 0 0
22 42 1 1 0 0 0
21 43 1 6 0 0 0
15 44 1 1 0 0 0
14 45 1 1 0 0 0
13 46 1 1 0 0 0
47 46 1 6 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
47 52 1 0 0 0 0
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49 54 1 6 0 0 0
48 55 1 6 0 0 0
8 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
56 61 1 0 0 0 0
60 62 1 0 0 0 0
59 63 1 0 0 0 0
3 64 1 0 0 0 0
1 65 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054580 (Cyanidin 3-[6-(6-ferulylglucosyl)-2-xylosylgalactoside])
RDKit 3D
112118 0 0 0 0 0 0 0 0999 V2000
11.7904 2.6352 -1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5514 1.5118 -1.4127 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9466 0.2399 -1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6533 0.0640 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0584 -1.1994 -0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6811 -1.3466 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1110 -2.5245 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7272 -2.6607 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4076 -3.9570 0.3679 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7932 -1.7933 0.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4844 -1.9978 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7702 -0.6846 0.7977 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4991 -0.6008 1.2795 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7544 0.3475 0.5422 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8693 0.8853 1.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3930 0.4865 1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1727 0.4633 0.1420 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4973 0.1686 0.5104 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7370 -0.6069 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4573 -3.5763 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8149 -4.9416 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3455 1.3122 -1.3103 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3082 2.2410 -0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4323 2.8477 0.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4359 2.7397 1.5106 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2678 3.8517 2.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3998 4.8591 2.0472 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9592 6.0827 2.5161 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6977 4.8844 0.5756 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0503 6.1129 0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5565 4.3240 -0.2550 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3645 4.9768 -0.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0200 1.3930 -1.9859 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9128 2.5022 -2.7996 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2286 2.8498 -0.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6283 1.4108 -0.0102 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1921 1.2401 -1.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7186 1.7673 1.0107 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1683 2.1976 2.1994 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5601 0.5092 1.2813 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7543 0.5194 0.6263 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8354 -2.2719 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.7315 -0.8466 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0699 -0.6790 -2.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9631 2.8423 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3459 2.5264 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4789 3.5171 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4524 -2.3397 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1833 -0.2066 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0292 2.3925 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1188 1.6029 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4161 2.5236 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3558 3.1611 2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6798 0.4181 2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.5833 -1.4985 -2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 64 2 0
64 65 1 0
64 63 1 0
63 62 2 0
62 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
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38 40 2 0
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50 51 1 0
41 52 1 0
52 53 1 0
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14 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
5 4 2 0
4 3 1 0
60 12 1 0
54 17 1 0
32 21 1 0
40 33 1 0
50 43 1 0
30 23 1 0
1 66 1 0
1 67 1 0
1 68 1 0
65112 1 0
63111 1 0
62110 1 0
6 70 1 0
7 71 1 0
11 72 1 0
11 73 1 0
12 74 1 6
14 75 1 6
16 76 1 0
16 77 1 0
17 78 1 6
19 79 1 6
22 80 1 0
25 81 1 0
26 82 1 0
28 83 1 0
29 84 1 0
34 85 1 0
35 86 1 0
37 87 1 0
39 88 1 0
40 89 1 0
41 90 1 6
43 91 1 6
45 92 1 0
45 93 1 0
46 94 1 1
47 95 1 0
48 96 1 1
49 97 1 0
50 98 1 6
51 99 1 0
52100 1 6
53101 1 0
54102 1 6
55103 1 0
56104 1 6
57105 1 0
58106 1 6
59107 1 0
60108 1 1
61109 1 0
4 69 1 0
M CHG 1 31 1
M END
3D SDF for NP0054580 (Cyanidin 3-[6-(6-ferulylglucosyl)-2-xylosylgalactoside])
Mrv1652304282202532D
65 71 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 2 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 O 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
1.4289 -6.6000 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 2 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 1 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 0 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
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
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
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
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
20 19 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
20 25 1 0 0 0 0
24 26 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
32 37 1 0 0 0 0
35 38 1 0 0 0 0
34 39 1 0 0 0 0
39 40 1 0 0 0 0
23 41 1 6 0 0 0
22 42 1 1 0 0 0
21 43 1 6 0 0 0
15 44 1 1 0 0 0
14 45 1 1 0 0 0
13 46 1 1 0 0 0
47 46 1 6 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
47 52 1 0 0 0 0
50 53 1 6 0 0 0
49 54 1 6 0 0 0
48 55 1 6 0 0 0
8 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
56 61 1 0 0 0 0
60 62 1 0 0 0 0
59 63 1 0 0 0 0
3 64 1 0 0 0 0
1 65 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054580
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)[C@@H](O[C@H]4OC[C@@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C42H46O23/c1-57-26-8-16(2-5-21(26)45)3-7-30(49)58-14-28-32(51)34(53)37(56)40(63-28)60-15-29-33(52)35(54)39(65-41-36(55)31(50)24(48)13-59-41)42(64-29)62-27-12-19-22(46)10-18(43)11-25(19)61-38(27)17-4-6-20(44)23(47)9-17/h2-12,24,28-29,31-37,39-42,48,50-56H,13-15H2,1H3,(H4-,43,44,45,46,47,49)/p+1/t24-,28-,29-,31-,32-,33+,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1
> <INCHI_KEY>
MUQNMJSHMPEZCV-PLRLZOTISA-O
> <FORMULA>
C42H47O23
> <MOLECULAR_WEIGHT>
919.814
> <EXACT_MASS>
919.250264194
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
112
> <JCHEM_AVERAGE_POLARIZABILITY>
88.96167200061362
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
1.87
> <JCHEM_LOGP>
-0.012900000000003464
> <ALOGPS_LOGS>
-3.29
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.456411302860432
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.38818244818597
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858481780012893
> <JCHEM_POLAR_SURFACE_AREA>
367.0400000000001
> <JCHEM_REFRACTIVITY>
223.13340000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.92e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0054580 (Cyanidin 3-[6-(6-ferulylglucosyl)-2-xylosylgalactoside])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 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.000 -12.320 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -6.668 -10.010 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.668 -0.770 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -9.336 -2.310 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -0.000 -13.860 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 65 CONECT 2 1 3 CONECT 3 2 4 64 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 56 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 46 CONECT 14 13 15 45 CONECT 15 14 16 44 CONECT 16 15 17 18 CONECT 17 16 12 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 25 CONECT 21 20 22 43 CONECT 22 21 23 42 CONECT 23 22 24 41 CONECT 24 23 25 26 CONECT 25 24 20 CONECT 26 24 27 CONECT 27 26 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 37 CONECT 33 32 34 CONECT 34 33 35 39 CONECT 35 34 36 38 CONECT 36 35 37 CONECT 37 36 32 CONECT 38 35 CONECT 39 34 40 CONECT 40 39 CONECT 41 23 CONECT 42 22 CONECT 43 21 CONECT 44 15 CONECT 45 14 CONECT 46 13 47 CONECT 47 46 48 52 CONECT 48 47 49 55 CONECT 49 48 50 54 CONECT 50 49 51 53 CONECT 51 50 52 CONECT 52 51 47 CONECT 53 50 CONECT 54 49 CONECT 55 48 CONECT 56 8 57 61 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 63 CONECT 60 59 61 62 CONECT 61 60 56 CONECT 62 60 CONECT 63 59 CONECT 64 3 CONECT 65 1 MASTER 0 0 0 0 0 0 0 0 65 0 142 0 END SMILES for NP0054580 (Cyanidin 3-[6-(6-ferulylglucosyl)-2-xylosylgalactoside])COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)[C@@H](O[C@H]4OC[C@@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=C1 INCHI for NP0054580 (Cyanidin 3-[6-(6-ferulylglucosyl)-2-xylosylgalactoside])InChI=1S/C42H46O23/c1-57-26-8-16(2-5-21(26)45)3-7-30(49)58-14-28-32(51)34(53)37(56)40(63-28)60-15-29-33(52)35(54)39(65-41-36(55)31(50)24(48)13-59-41)42(64-29)62-27-12-19-22(46)10-18(43)11-25(19)61-38(27)17-4-6-20(44)23(47)9-17/h2-12,24,28-29,31-37,39-42,48,50-56H,13-15H2,1H3,(H4-,43,44,45,46,47,49)/p+1/t24-,28-,29-,31-,32-,33+,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1 3D Structure for NP0054580 (Cyanidin 3-[6-(6-ferulylglucosyl)-2-xylosylgalactoside]) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C42H47O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 919.8140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 919.25026 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)[C@@H](O[C@H]4OC[C@@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C42H46O23/c1-57-26-8-16(2-5-21(26)45)3-7-30(49)58-14-28-32(51)34(53)37(56)40(63-28)60-15-29-33(52)35(54)39(65-41-36(55)31(50)24(48)13-59-41)42(64-29)62-27-12-19-22(46)10-18(43)11-25(19)61-38(27)17-4-6-20(44)23(47)9-17/h2-12,24,28-29,31-37,39-42,48,50-56H,13-15H2,1H3,(H4-,43,44,45,46,47,49)/p+1/t24-,28-,29-,31-,32-,33+,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MUQNMJSHMPEZCV-PLRLZOTISA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
