Showing NP-Card for Cyanidin 3,3'-di-glucoside-7-(6''-caffeoylglucoside) (NP0060916)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 05:52:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 05:52:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0060916 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanidin 3,3'-di-glucoside-7-(6''-caffeoylglucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanidin 3,3'-di-glucoside-7-(6''-caffeoylglucoside) is found in Sophronitis coccinea. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0060916 (Cyanidin 3,3'-di-glucoside-7-(6''-caffeoylglucoside))
Mrv1652304282207522D
66 72 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 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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 2 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-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 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.8250 0.0000 C 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
-6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -1.6500 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
-7.8592 -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
-8.5737 -1.6500 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
-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
26 29 1 0 0 0 0
25 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 1 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 6 0 0 0
3 42 1 0 0 0 0
1 43 1 0 0 0 0
44 43 1 1 0 0 0
44 45 1 0 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
44 49 1 0 0 0 0
48 50 1 1 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 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
59 60 1 0 0 0 0
60 61 2 0 0 0 0
56 61 1 0 0 0 0
59 62 1 0 0 0 0
58 63 1 0 0 0 0
47 64 1 6 0 0 0
46 65 1 1 0 0 0
45 66 1 1 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0060916 (Cyanidin 3,3'-di-glucoside-7-(6''-caffeoylglucoside))
RDKit 3D
113119 0 0 0 0 0 0 0 0999 V2000
7.4813 -1.0805 -1.8880 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5458 -0.4705 -1.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7848 -0.9492 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8268 -2.0688 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0110 -2.5808 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9386 -3.7948 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0510 -4.2880 1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2400 -3.6251 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3865 -4.1135 2.0129 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3333 -2.4322 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5266 -1.7172 0.6699 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2193 -1.9211 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6371 0.6992 -2.6404 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6619 1.3964 -3.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5282 1.9548 -2.5368 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8042 0.9332 -1.9389 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8763 1.4929 -1.0504 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8028 0.7163 -0.8126 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4551 0.9616 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0135 2.1422 -1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6436 2.4227 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1652 3.5985 -1.9952 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2576 1.5207 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6165 1.7635 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5009 0.8462 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8325 1.1506 -0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4364 2.2076 -1.0798 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0091 3.4857 -0.5809 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5965 4.4057 -1.4824 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7656 5.6505 -1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5032 5.2538 -2.0956 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9886 4.6895 -0.8997 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8839 5.0711 -1.8851 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4693 3.4098 -0.2138 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0621 3.4061 1.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9331 2.1986 -0.9748 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5746 2.1751 -2.2154 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0391 -0.3330 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9057 -1.3566 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3120 -2.5862 1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0331 -3.6385 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4240 -3.4941 1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1370 -4.5525 2.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0320 -2.3251 1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3545 -2.0559 1.5594 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3881 -2.8594 1.8891 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5273 -2.5042 1.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4957 -3.4601 1.1466 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8374 -2.7722 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8049 -2.0824 -0.2769 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4697 -4.3750 2.3239 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8502 -5.5852 1.9777 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8541 -3.7925 3.5638 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7893 -3.4382 4.5257 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9051 -2.6524 3.3387 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7938 -2.6410 4.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2281 -1.2640 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7225 -0.5135 0.1334 O 0 0 0 0 0 3 0 0 0 0 0 0
0.1440 0.3294 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5056 0.0918 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7290 1.7758 0.2046 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4647 0.6305 0.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6175 2.9118 -0.1799 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7079 2.8837 0.7312 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1288 2.9350 -1.5616 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8787 4.2249 -2.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6874 -0.3620 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8758 -2.6258 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0154 -4.3444 0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0089 -5.2461 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2453 -3.5882 1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5745 -0.8432 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3206 -0.9777 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2846 0.6816 -4.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1593 2.1926 -3.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8367 2.4515 -3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5461 2.5091 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6533 2.8947 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8320 4.2400 -2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9370 2.6853 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1203 2.1926 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7653 3.9474 -2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5782 6.1777 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2008 6.3512 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8423 5.4512 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2179 5.9864 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5612 3.4001 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4909 4.1895 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2810 1.2894 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6230 1.2419 -2.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 -2.7001 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6133 -4.5854 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8082 -5.4453 2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1766 -3.9294 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3466 -4.0896 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0624 -2.0902 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6594 -3.5300 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9467 -5.8010 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2114 -4.6130 4.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7755 -3.9979 5.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4442 -1.7072 3.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5706 -3.5471 4.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7445 -0.3359 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 -0.8332 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0965 2.0718 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0926 0.0324 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0780 3.8548 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5076 3.1645 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2393 2.8750 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9741 4.5067 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
31 30 1 0
30 29 1 0
29 28 1 0
28 27 1 0
27 26 1 0
26 25 1 0
25 24 2 0
24 23 1 0
23 21 2 0
21 22 1 0
21 20 1 0
20 19 2 0
19 18 1 0
18 17 1 0
17 16 1 0
16 15 1 0
15 14 1 0
14 13 1 0
13 2 1 0
2 1 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 12 2 0
12 10 1 0
10 11 1 0
10 8 2 0
8 9 1 0
8 7 1 0
7 6 2 0
15 65 1 0
65 66 1 0
65 63 1 0
63 64 1 0
63 61 1 0
61 62 1 0
19 60 1 0
60 59 2 0
59 58 1 0
58 38 2 0
38 39 1 0
39 57 2 0
57 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
48 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
44 42 2 0
42 43 1 0
42 41 1 0
41 40 2 0
27 36 1 0
36 37 1 0
36 34 1 0
34 35 1 0
34 32 1 0
32 33 1 0
32 29 1 0
38 25 1 0
40 39 1 0
59 23 1 0
55 46 1 0
61 17 1 0
6 5 1 0
31 85 1 0
30 83 1 0
30 84 1 0
29 82 1 6
27 81 1 6
24 80 1 0
22 79 1 0
20 78 1 0
17 77 1 6
15 76 1 6
14 74 1 0
14 75 1 0
3 67 1 0
4 68 1 0
12 73 1 0
11 72 1 0
9 71 1 0
7 70 1 0
6 69 1 0
65112 1 1
66113 1 0
63110 1 1
64111 1 0
61108 1 1
62109 1 0
60107 1 0
57106 1 0
46 95 1 1
48 96 1 6
49 97 1 0
49 98 1 0
50 99 1 0
51100 1 1
52101 1 0
53102 1 1
54103 1 0
55104 1 6
56105 1 0
43 94 1 0
41 93 1 0
40 92 1 0
36 90 1 1
37 91 1 0
34 88 1 1
35 89 1 0
32 86 1 1
33 87 1 0
M CHG 1 58 1
M END
3D SDF for NP0060916 (Cyanidin 3,3'-di-glucoside-7-(6''-caffeoylglucoside))
Mrv1652304282207522D
66 72 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 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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 2 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-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 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.8250 0.0000 C 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
-6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -1.6500 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
-7.8592 -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
-8.5737 -1.6500 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
-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
26 29 1 0 0 0 0
25 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 1 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 6 0 0 0
3 42 1 0 0 0 0
1 43 1 0 0 0 0
44 43 1 1 0 0 0
44 45 1 0 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
44 49 1 0 0 0 0
48 50 1 1 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 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
59 60 1 0 0 0 0
60 61 2 0 0 0 0
56 61 1 0 0 0 0
59 62 1 0 0 0 0
58 63 1 0 0 0 0
47 64 1 6 0 0 0
46 65 1 1 0 0 0
45 66 1 1 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0060916
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC(O)=C(O)C=C5)[C@@H](O)[C@H](O)[C@@H]4O)C=C3[O+]=C2C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C42H46O24/c43-12-26-30(50)33(53)37(57)41(64-26)62-24-8-16(3-5-20(24)46)39-25(63-42-38(58)34(54)31(51)27(13-44)65-42)11-18-21(47)9-17(10-23(18)61-39)60-40-36(56)35(55)32(52)28(66-40)14-59-29(49)6-2-15-1-4-19(45)22(48)7-15/h1-11,26-28,30-38,40-44,50-58H,12-14H2,(H3-,45,46,47,48,49)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36+,37-,38-,40-,41-,42-/m1/s1
> <INCHI_KEY>
YVKLONZWAFCIAE-XDJLSWOQSA-O
> <FORMULA>
C42H47O24
> <MOLECULAR_WEIGHT>
935.813
> <EXACT_MASS>
935.245178814
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
113
> <JCHEM_AVERAGE_POLARIZABILITY>
88.22394583026059
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
1.00
> <JCHEM_LOGP>
-1.8103000000000038
> <ALOGPS_LOGS>
-3.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.213412997925973
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.52519040491783
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789658410316477
> <JCHEM_POLAR_SURFACE_AREA>
398.27000000000004
> <JCHEM_REFRACTIVITY>
224.07580000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.20e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0060916 (Cyanidin 3,3'-di-glucoside-7-(6''-caffeoylglucoside))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 2.310 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.002 6.160 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 9.336 6.930 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.669 6.160 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 10.669 4.620 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 9.336 3.850 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 12.003 3.850 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 13.337 4.620 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 12.003 6.930 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 9.336 8.470 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 6.668 6.930 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.335 0.000 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -8.002 0.000 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -8.002 1.540 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -9.336 2.310 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -9.336 3.850 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -10.669 1.540 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -10.669 0.000 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -13.337 -3.080 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -14.670 -2.310 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -14.670 -0.770 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -13.337 0.000 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -16.004 -3.080 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 CONECT 1 2 6 43 CONECT 2 1 3 CONECT 3 2 4 42 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 30 CONECT 26 25 27 29 CONECT 27 26 28 CONECT 28 27 23 CONECT 29 26 CONECT 30 25 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 3 CONECT 43 1 44 CONECT 44 43 45 49 CONECT 45 44 46 66 CONECT 46 45 47 65 CONECT 47 46 48 64 CONECT 48 47 49 50 CONECT 49 48 44 CONECT 50 48 51 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 CONECT 55 54 56 CONECT 56 55 57 61 CONECT 57 56 58 CONECT 58 57 59 63 CONECT 59 58 60 62 CONECT 60 59 61 CONECT 61 60 56 CONECT 62 59 CONECT 63 58 CONECT 64 47 CONECT 65 46 CONECT 66 45 MASTER 0 0 0 0 0 0 0 0 66 0 144 0 END SMILES for NP0060916 (Cyanidin 3,3'-di-glucoside-7-(6''-caffeoylglucoside))OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC(O)=C(O)C=C5)[C@@H](O)[C@H](O)[C@@H]4O)C=C3[O+]=C2C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O INCHI for NP0060916 (Cyanidin 3,3'-di-glucoside-7-(6''-caffeoylglucoside))InChI=1S/C42H46O24/c43-12-26-30(50)33(53)37(57)41(64-26)62-24-8-16(3-5-20(24)46)39-25(63-42-38(58)34(54)31(51)27(13-44)65-42)11-18-21(47)9-17(10-23(18)61-39)60-40-36(56)35(55)32(52)28(66-40)14-59-29(49)6-2-15-1-4-19(45)22(48)7-15/h1-11,26-28,30-38,40-44,50-58H,12-14H2,(H3-,45,46,47,48,49)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36+,37-,38-,40-,41-,42-/m1/s1 3D Structure for NP0060916 (Cyanidin 3,3'-di-glucoside-7-(6''-caffeoylglucoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C42H47O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 935.8130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 935.24518 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 7-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 7-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[(2S,3R,4S,5S,6R)-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](OC2=CC3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC(O)=C(O)C=C5)[C@@H](O)[C@H](O)[C@@H]4O)C=C3[O+]=C2C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C42H46O24/c43-12-26-30(50)33(53)37(57)41(64-26)62-24-8-16(3-5-20(24)46)39-25(63-42-38(58)34(54)31(51)27(13-44)65-42)11-18-21(47)9-17(10-23(18)61-39)60-40-36(56)35(55)32(52)28(66-40)14-59-29(49)6-2-15-1-4-19(45)22(48)7-15/h1-11,26-28,30-38,40-44,50-58H,12-14H2,(H3-,45,46,47,48,49)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36+,37-,38-,40-,41-,42-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YVKLONZWAFCIAE-XDJLSWOQSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
