Showing NP-Card for Cyanidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside (NP0054588)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:53:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:53:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054588 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside is found in Ipomoea nil . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054588 (Cyanidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside)
Mrv1652304282202532D
77 84 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
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 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 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 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 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -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
1.4289 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 -11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -10.3125 0.0000 C 0 0 1 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 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -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
4.2868 -0.0000 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
3.5724 1.2375 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 2.0625 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
-0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-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 1 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 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 -4.1250 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
-1.4289 -1.6500 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
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
24 29 1 0 0 0 0
27 30 1 0 0 0 0
31 30 1 1 0 0 0
31 32 1 0 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
31 36 1 0 0 0 0
35 37 1 6 0 0 0
37 38 1 0 0 0 0
34 39 1 6 0 0 0
33 40 1 1 0 0 0
32 41 1 1 0 0 0
26 42 1 0 0 0 0
15 43 1 6 0 0 0
14 44 1 1 0 0 0
13 45 1 6 0 0 0
46 45 1 1 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
50 51 1 0 0 0 0
46 51 1 0 0 0 0
50 52 1 1 0 0 0
52 53 1 0 0 0 0
49 54 1 6 0 0 0
48 55 1 1 0 0 0
47 56 1 1 0 0 0
8 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
57 62 1 0 0 0 0
61 63 1 0 0 0 0
60 64 1 0 0 0 0
3 65 1 0 0 0 0
66 65 1 6 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
66 71 1 0 0 0 0
70 72 1 1 0 0 0
72 73 1 0 0 0 0
69 74 1 1 0 0 0
68 75 1 6 0 0 0
67 76 1 6 0 0 0
1 77 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054588 (Cyanidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside)
RDKit 3D
134141 0 0 0 0 0 0 0 0999 V2000
-1.3352 0.6303 0.3346 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8469 1.7804 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3946 2.0001 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9368 0.9713 1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1309 1.0929 2.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7673 2.2689 2.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9407 2.3035 3.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4819 1.1387 4.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6428 1.0779 4.7948 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4186 2.1617 5.2273 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3279 2.5506 4.2066 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9742 1.4202 3.7044 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1404 1.7875 2.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7303 0.6033 2.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3650 0.4739 4.8200 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6662 0.0229 4.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4524 1.1719 6.1600 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7219 0.1596 7.1017 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1244 1.8304 6.4860 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3781 0.8675 7.1859 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8603 -0.0886 3.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4283 -1.2738 4.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7027 -0.0724 3.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4116 2.7937 -0.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5450 2.6935 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3697 1.7577 -2.2504 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3098 0.4027 -1.9515 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4395 -0.2222 -2.8982 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4783 -1.5516 -2.7457 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8718 -2.4105 -1.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6769 -2.0924 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0692 -3.0087 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8717 -2.6807 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3032 -1.3844 1.4551 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0922 -0.8314 2.4466 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3344 -0.4646 1.8862 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2618 -0.2385 2.9099 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9712 -1.5474 3.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6411 -2.0753 2.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6382 0.3007 4.1483 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5153 -0.6959 5.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3594 1.0480 3.9657 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5838 2.4244 3.7796 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4733 0.4745 2.9082 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5111 1.3135 1.7751 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2158 -3.6527 2.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7805 -4.9664 2.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1537 -5.9282 3.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9840 -5.2859 1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6375 -4.2947 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8921 -4.6120 -0.9051 O 0 0 0 0 0 3 0 0 0 0 0 0
-1.4824 -3.7690 -1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6518 -4.3330 -2.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4096 -5.6959 -2.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4108 -6.2707 -3.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0249 -5.5399 -4.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8641 -6.1497 -5.7414 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6157 0.3174 -4.2845 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5015 1.0756 -4.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4253 0.4917 -5.3879 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6587 0.2258 -4.8543 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3693 1.3712 -4.5693 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9237 2.1279 -3.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0323 1.3331 -2.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5919 2.2597 -5.7746 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6746 1.8090 -6.5405 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3363 2.4033 -6.6001 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5782 3.4224 -6.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5798 1.1235 -6.7393 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6115 1.3712 -7.3919 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9400 0.9149 -4.4839 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9017 -0.0806 -4.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2047 2.0233 -3.4471 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8705 3.2740 -3.9555 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8167 2.9752 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4484 -0.0062 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3524 3.2088 2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4090 3.2392 3.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7716 3.0505 5.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2371 0.8871 3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9418 2.3163 3.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7883 2.3454 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0355 0.6696 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7222 -0.4094 4.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6626 -0.9178 4.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3015 1.8730 6.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3398 -0.5217 6.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2507 2.6811 7.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3197 0.0223 6.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0346 -2.1681 4.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2207 -1.0400 2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2649 1.9895 -2.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0287 0.4530 2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2712 -2.2668 3.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7308 -1.2887 4.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8196 -3.0339 2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3651 1.0370 4.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8131 0.9976 4.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4185 0.3346 3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9860 2.1296 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8376 -3.4440 3.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5575 -7.3617 -3.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0138 -3.8557 -6.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1407 -2.5361 -3.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4787 -0.6246 -4.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4108 0.9961 -4.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9330 2.5913 -3.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6939 2.9425 -3.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0001 0.3804 -2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8616 3.2668 -5.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0281 2.5893 -7.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6669 2.7493 -7.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1404 4.2495 -6.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1501 0.4089 -7.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1819 1.8711 -6.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1236 1.3810 -5.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 -0.7006 -3.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4049 3.2362 -4.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
67 66 1 0
66 65 1 0
65 64 1 0
64 63 1 0
63 62 1 0
62 61 1 0
61 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
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26 25 1 0
25 24 1 0
24 2 1 0
2 1 2 0
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4 5 1 0
5 23 2 0
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21 22 1 0
21 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
12 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
17 19 1 0
19 20 1 0
8 7 1 0
7 6 2 0
26 27 1 0
27 28 1 0
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31 32 1 0
32 33 2 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
37 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
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33 46 1 0
46 47 2 0
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49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 2 0
63 72 1 0
72 73 1 0
72 70 1 0
70 71 1 0
70 68 1 0
68 69 1 0
68 65 1 0
28 61 1 0
52 30 1 0
60 53 1 0
6 5 1 0
50 32 1 0
19 10 1 0
44 35 1 0
67124 1 0
66122 1 0
66123 1 0
65121 1 1
63120 1 6
61119 1 6
74131 1 6
75132 1 0
76133 1 1
77134 1 0
26 97 1 6
25 95 1 0
25 96 1 0
3 78 1 0
4 79 1 0
23 94 1 0
22 93 1 0
10 82 1 1
12 83 1 6
13 84 1 0
13 85 1 0
14 86 1 0
15 87 1 1
16 88 1 0
17 89 1 6
18 90 1 0
19 91 1 1
20 92 1 0
7 81 1 0
6 80 1 0
28 98 1 1
31 99 1 0
35100 1 1
37101 1 6
38102 1 0
38103 1 0
39104 1 0
40105 1 1
41106 1 0
42107 1 1
43108 1 0
44109 1 1
45110 1 0
46111 1 0
48112 1 0
49113 1 0
54114 1 0
55115 1 0
57116 1 0
59117 1 0
60118 1 0
72129 1 6
73130 1 0
70127 1 6
71128 1 0
68125 1 1
69126 1 0
M CHG 1 51 1
M END
3D SDF for NP0054588 (Cyanidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside)
Mrv1652304282202532D
77 84 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
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 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 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 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 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -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
1.4289 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 -11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -10.3125 0.0000 C 0 0 1 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 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -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
4.2868 -0.0000 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
3.5724 1.2375 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 2.0625 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
-0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-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 1 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 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 -4.1250 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
-1.4289 -1.6500 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
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
24 29 1 0 0 0 0
27 30 1 0 0 0 0
31 30 1 1 0 0 0
31 32 1 0 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
31 36 1 0 0 0 0
35 37 1 6 0 0 0
37 38 1 0 0 0 0
34 39 1 6 0 0 0
33 40 1 1 0 0 0
32 41 1 1 0 0 0
26 42 1 0 0 0 0
15 43 1 6 0 0 0
14 44 1 1 0 0 0
13 45 1 6 0 0 0
46 45 1 1 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
50 51 1 0 0 0 0
46 51 1 0 0 0 0
50 52 1 1 0 0 0
52 53 1 0 0 0 0
49 54 1 6 0 0 0
48 55 1 1 0 0 0
47 56 1 1 0 0 0
8 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
57 62 1 0 0 0 0
61 63 1 0 0 0 0
60 64 1 0 0 0 0
3 65 1 0 0 0 0
66 65 1 6 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
66 71 1 0 0 0 0
70 72 1 1 0 0 0
72 73 1 0 0 0 0
69 74 1 1 0 0 0
68 75 1 6 0 0 0
67 76 1 6 0 0 0
1 77 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054588
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C3=CC(O)=C(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C=C3)O[C@H]2OC2=CC3=C(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C48H56O29/c49-12-27-32(57)36(61)40(65)45(73-27)70-23-5-1-16(7-22(23)55)2-6-31(56)68-15-30-35(60)39(64)44(77-47-42(67)38(63)34(59)29(14-51)75-47)48(76-30)72-26-11-19-24(69-43(26)17-3-4-20(53)21(54)8-17)9-18(52)10-25(19)71-46-41(66)37(62)33(58)28(13-50)74-46/h1-11,27-30,32-42,44-51,57-67H,12-15H2,(H3-,52,53,54,55)/p+1/b6-2+/t27-,28-,29+,30+,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,44+,45+,46+,47-,48+/m0/s1
> <INCHI_KEY>
IMBSEWKSUWYDQJ-BONKEUKVSA-O
> <FORMULA>
C48H57O29
> <MOLECULAR_WEIGHT>
1097.954
> <EXACT_MASS>
1097.298002236
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
134
> <JCHEM_AVERAGE_POLARIZABILITY>
103.86108055280484
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
0.35
> <JCHEM_LOGP>
-3.927000000000004
> <ALOGPS_LOGS>
-2.70
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.982890160693593
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6477764408236855
> <JCHEM_PKA_STRONGEST_BASIC>
-3.685860418054653
> <JCHEM_POLAR_SURFACE_AREA>
477.4200000000002
> <JCHEM_REFRACTIVITY>
256.4891000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.25e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0054588 (Cyanidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside)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 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 2.667 -18.480 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 1.334 -19.250 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 1.334 -20.790 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.000 -21.560 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.334 -20.790 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.334 -19.250 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 0.000 -18.480 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.667 -18.480 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.001 -19.250 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -2.667 -21.560 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 0.000 -23.100 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 2.667 -21.560 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 5.335 -16.940 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 9.336 -10.010 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 77 CONECT 2 1 3 CONECT 3 2 4 65 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 57 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 45 CONECT 14 13 15 44 CONECT 15 14 16 43 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 CONECT 24 23 25 29 CONECT 25 24 26 CONECT 26 25 27 42 CONECT 27 26 28 30 CONECT 28 27 29 CONECT 29 28 24 CONECT 30 27 31 CONECT 31 30 32 36 CONECT 32 31 33 41 CONECT 33 32 34 40 CONECT 34 33 35 39 CONECT 35 34 36 37 CONECT 36 35 31 CONECT 37 35 38 CONECT 38 37 CONECT 39 34 CONECT 40 33 CONECT 41 32 CONECT 42 26 CONECT 43 15 CONECT 44 14 CONECT 45 13 46 CONECT 46 45 47 51 CONECT 47 46 48 56 CONECT 48 47 49 55 CONECT 49 48 50 54 CONECT 50 49 51 52 CONECT 51 50 46 CONECT 52 50 53 CONECT 53 52 CONECT 54 49 CONECT 55 48 CONECT 56 47 CONECT 57 8 58 62 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 64 CONECT 61 60 62 63 CONECT 62 61 57 CONECT 63 61 CONECT 64 60 CONECT 65 3 66 CONECT 66 65 67 71 CONECT 67 66 68 76 CONECT 68 67 69 75 CONECT 69 68 70 74 CONECT 70 69 71 72 CONECT 71 70 66 CONECT 72 70 73 CONECT 73 72 CONECT 74 69 CONECT 75 68 CONECT 76 67 CONECT 77 1 MASTER 0 0 0 0 0 0 0 0 77 0 168 0 END SMILES for NP0054588 (Cyanidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C3=CC(O)=C(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C=C3)O[C@H]2OC2=CC3=C(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H](O)[C@@H]1O INCHI for NP0054588 (Cyanidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside)InChI=1S/C48H56O29/c49-12-27-32(57)36(61)40(65)45(73-27)70-23-5-1-16(7-22(23)55)2-6-31(56)68-15-30-35(60)39(64)44(77-47-42(67)38(63)34(59)29(14-51)75-47)48(76-30)72-26-11-19-24(69-43(26)17-3-4-20(53)21(54)8-17)9-18(52)10-25(19)71-46-41(66)37(62)33(58)28(13-50)74-46/h1-11,27-30,32-42,44-51,57-67H,12-15H2,(H3-,52,53,54,55)/p+1/b6-2+/t27-,28-,29+,30+,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,44+,45+,46+,47-,48+/m0/s1 3D Structure for NP0054588 (Cyanidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H57O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1097.9540 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1097.29800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C3=CC(O)=C(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C=C3)O[C@H]2OC2=CC3=C(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H56O29/c49-12-27-32(57)36(61)40(65)45(73-27)70-23-5-1-16(7-22(23)55)2-6-31(56)68-15-30-35(60)39(64)44(77-47-42(67)38(63)34(59)29(14-51)75-47)48(76-30)72-26-11-19-24(69-43(26)17-3-4-20(53)21(54)8-17)9-18(52)10-25(19)71-46-41(66)37(62)33(58)28(13-50)74-46/h1-11,27-30,32-42,44-51,57-67H,12-15H2,(H3-,52,53,54,55)/p+1/b6-2+/t27-,28-,29+,30+,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,44+,45+,46+,47-,48+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IMBSEWKSUWYDQJ-BONKEUKVSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
