Showing NP-Card for Cyanidin 3-[6-(6-p-coumarylglucosyl)-2-xylosylgalactoside] (NP0054579)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:53:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:53:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054579 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanidin 3-[6-(6-p-coumarylglucosyl)-2-xylosylgalactoside] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanidin 3-[6-(6-p-coumarylglucosyl)-2-xylosylgalactoside] is found in Apium graveolens and Daucus carota . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054579 (Cyanidin 3-[6-(6-p-coumarylglucosyl)-2-xylosylgalactoside])
Mrv1652304282202532D
63 69 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 1 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
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
-3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 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
-2.8579 -1.6500 0.0000 C 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 -0.4125 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
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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 6 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
23 39 1 6 0 0 0
22 40 1 1 0 0 0
21 41 1 6 0 0 0
15 42 1 1 0 0 0
14 43 1 6 0 0 0
13 44 1 1 0 0 0
45 44 1 6 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
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47 52 1 6 0 0 0
46 53 1 6 0 0 0
8 54 1 0 0 0 0
54 55 2 0 0 0 0
55 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
54 59 1 0 0 0 0
58 60 1 0 0 0 0
57 61 1 0 0 0 0
3 62 1 0 0 0 0
1 63 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054579 (Cyanidin 3-[6-(6-p-coumarylglucosyl)-2-xylosylgalactoside])
RDKit 3D
108114 0 0 0 0 0 0 0 0999 V2000
7.8264 2.5677 0.7601 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0559 1.3247 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4013 0.8422 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7152 -0.4325 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0223 -0.9803 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1830 -2.3463 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4167 -2.9311 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5243 -2.1495 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7696 -2.7429 -0.7103 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3711 -0.7833 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1198 -0.2147 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9944 0.5009 1.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6881 0.9825 1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7770 -0.2086 1.5709 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4914 0.1494 1.8659 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5829 0.0396 0.8612 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5397 0.9324 1.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3435 0.2321 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7711 1.2556 1.4885 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9403 0.5831 1.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5863 0.2617 0.4404 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.3932 -3.7519 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2758 -2.2541 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3234 -1.5096 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6820 -1.4760 1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5380 -0.2724 2.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6428 0.2870 3.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2809 0.2785 2.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0549 1.4640 3.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2011 -0.3482 1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7713 1.5231 -0.4054 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4887 2.4463 0.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6578 2.8769 -0.2952 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7159 2.6075 0.5349 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9389 3.0218 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8588 3.6908 -1.2811 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1035 4.2774 -1.5381 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8155 4.7520 -1.3803 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3672 5.9965 -1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6482 4.3933 -0.5028 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8407 5.0420 0.7229 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4241 2.1261 -0.7389 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6923 1.1727 -1.4575 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7254 2.3999 0.5458 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1108 3.6079 1.1295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 0.2985 -0.5168 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1410 -0.0559 -1.4364 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3429 -0.5462 -0.8188 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2851 0.2764 -1.4281 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8746 -1.2039 0.4340 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1670 -2.3342 0.7729 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1800 1.5623 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8736 -1.1095 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3214 -2.9892 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5642 -4.0083 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0051 -2.9589 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2243 -0.1540 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0360 0.8675 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7458 1.5234 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3775 1.6198 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1946 -0.7266 2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1503 -1.0004 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 -0.4334 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3688 2.5564 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8929 3.4856 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2834 1.3801 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2333 0.5000 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1052 -1.3611 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8485 1.0012 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9515 -1.4281 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7936 -3.1260 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
49 48 1 0
48 47 1 0
47 46 1 0
46 45 1 0
45 44 1 0
44 43 1 0
43 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 19 1 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 12 1 0
12 2 1 0
2 1 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
14 62 1 0
62 63 1 0
62 60 1 0
60 61 1 0
60 58 1 0
58 59 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
26 28 1 0
28 29 2 0
29 30 1 0
29 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
38 39 1 0
38 40 1 0
40 41 1 0
40 42 2 0
45 52 1 0
52 53 1 0
52 50 1 0
50 51 1 0
50 48 1 0
21 43 1 0
34 23 1 0
42 35 1 0
58 16 1 0
32 25 1 0
11 5 1 0
49 94 1 0
48 93 1 6
47 91 1 0
47 92 1 0
45 90 1 6
43 89 1 6
54 99 1 6
55100 1 0
56101 1 6
57102 1 0
19 77 1 1
18 75 1 0
18 76 1 0
16 74 1 6
14 73 1 1
13 71 1 0
13 72 1 0
3 64 1 0
4 65 1 0
6 66 1 0
7 67 1 0
9 68 1 0
10 69 1 0
11 70 1 0
62107 1 6
63108 1 0
60105 1 6
61106 1 0
58103 1 1
59104 1 0
21 78 1 6
24 79 1 0
27 80 1 0
28 81 1 0
30 82 1 0
31 83 1 0
36 84 1 0
37 85 1 0
39 86 1 0
41 87 1 0
42 88 1 0
52 97 1 6
53 98 1 0
50 95 1 6
51 96 1 0
M CHG 1 33 1
M END
3D SDF for NP0054579 (Cyanidin 3-[6-(6-p-coumarylglucosyl)-2-xylosylgalactoside])
Mrv1652304282202532D
63 69 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 1 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
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
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0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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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 6 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
23 39 1 6 0 0 0
22 40 1 1 0 0 0
21 41 1 6 0 0 0
15 42 1 1 0 0 0
14 43 1 6 0 0 0
13 44 1 1 0 0 0
45 44 1 6 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
45 50 1 0 0 0 0
48 51 1 6 0 0 0
47 52 1 6 0 0 0
46 53 1 6 0 0 0
8 54 1 0 0 0 0
54 55 2 0 0 0 0
55 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
54 59 1 0 0 0 0
58 60 1 0 0 0 0
57 61 1 0 0 0 0
3 62 1 0 0 0 0
1 63 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054579
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O[C@@H]1CO[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](CO[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h1-12,24,27-28,30-36,38-41,47,49-55H,13-15H2,(H4-,42,43,44,45,46,48)/p+1/t24-,27-,28+,30-,31-,32+,33+,34-,35-,36-,38+,39-,40-,41-/m1/s1
> <INCHI_KEY>
AVYXHYMPVRRQIG-AMNQABRWSA-O
> <FORMULA>
C41H45O22
> <MOLECULAR_WEIGHT>
889.788
> <EXACT_MASS>
889.239699509
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
108
> <JCHEM_AVERAGE_POLARIZABILITY>
86.18480584682119
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)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>
1.86
> <JCHEM_LOGP>
0.2397999999999978
> <ALOGPS_LOGS>
-3.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.453428057539293
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.387902519096908
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858481780012893
> <JCHEM_POLAR_SURFACE_AREA>
357.81000000000006
> <JCHEM_REFRACTIVITY>
216.67020000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.58e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)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 NP0054579 (Cyanidin 3-[6-(6-p-coumarylglucosyl)-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 -2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -0.000 -13.860 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 63 CONECT 2 1 3 CONECT 3 2 4 62 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 54 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 44 CONECT 14 13 15 43 CONECT 15 14 16 42 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 41 CONECT 22 21 23 40 CONECT 23 22 24 39 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 CONECT 35 34 36 38 CONECT 36 35 37 CONECT 37 36 32 CONECT 38 35 CONECT 39 23 CONECT 40 22 CONECT 41 21 CONECT 42 15 CONECT 43 14 CONECT 44 13 45 CONECT 45 44 46 50 CONECT 46 45 47 53 CONECT 47 46 48 52 CONECT 48 47 49 51 CONECT 49 48 50 CONECT 50 49 45 CONECT 51 48 CONECT 52 47 CONECT 53 46 CONECT 54 8 55 59 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 61 CONECT 58 57 59 60 CONECT 59 58 54 CONECT 60 58 CONECT 61 57 CONECT 62 3 CONECT 63 1 MASTER 0 0 0 0 0 0 0 0 63 0 138 0 END SMILES for NP0054579 (Cyanidin 3-[6-(6-p-coumarylglucosyl)-2-xylosylgalactoside])O[C@@H]1CO[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](CO[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H]1O INCHI for NP0054579 (Cyanidin 3-[6-(6-p-coumarylglucosyl)-2-xylosylgalactoside])InChI=1S/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h1-12,24,27-28,30-36,38-41,47,49-55H,13-15H2,(H4-,42,43,44,45,46,48)/p+1/t24-,27-,28+,30-,31-,32+,33+,34-,35-,36-,38+,39-,40-,41-/m1/s1 3D Structure for NP0054579 (Cyanidin 3-[6-(6-p-coumarylglucosyl)-2-xylosylgalactoside]) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C41H45O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 889.7880 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 889.23970 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)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,4R,5R,6S)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)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 | O[C@@H]1CO[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](CO[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h1-12,24,27-28,30-36,38-41,47,49-55H,13-15H2,(H4-,42,43,44,45,46,48)/p+1/t24-,27-,28+,30-,31-,32+,33+,34-,35-,36-,38+,39-,40-,41-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AVYXHYMPVRRQIG-AMNQABRWSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
