Showing NP-Card for Cyanidin 3-(6''-ferulylsophoroside)-5-glucoside (NP0054586)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:53:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:53:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054586 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanidin 3-(6''-ferulylsophoroside)-5-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanidin 3-(6''-ferulylsophoroside)-5-glucoside is found in Brassica oleracea . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054586 (Cyanidin 3-(6''-ferulylsophoroside)-5-glucoside)
Mrv1652304282202532D
67 73 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 1 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
2.8579 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -9.9000 0.0000 C 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 1 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 1 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 1 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 2 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
26 31 1 0 0 0 0
31 32 1 0 0 0 0
15 33 1 6 0 0 0
14 34 1 6 0 0 0
13 35 1 6 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
36 41 1 0 0 0 0
40 42 1 6 0 0 0
42 43 1 0 0 0 0
39 44 1 6 0 0 0
38 45 1 1 0 0 0
37 46 1 6 0 0 0
8 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
47 52 1 0 0 0 0
51 53 1 0 0 0 0
50 54 1 0 0 0 0
3 55 1 0 0 0 0
56 55 1 6 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
56 61 1 0 0 0 0
60 62 1 6 0 0 0
62 63 1 0 0 0 0
59 64 1 1 0 0 0
58 65 1 6 0 0 0
57 66 1 1 0 0 0
1 67 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054586 (Cyanidin 3-(6''-ferulylsophoroside)-5-glucoside)
RDKit 3D
116122 0 0 0 0 0 0 0 0999 V2000
-9.8142 0.8040 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7350 2.0658 -1.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6410 2.5962 -2.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4514 1.9260 -2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3679 2.5020 -3.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1549 1.7470 -3.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0936 2.1473 -3.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8949 1.2943 -3.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9163 1.6907 -4.6007 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8151 0.0901 -3.2839 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7825 -0.8260 -3.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4674 -0.2498 -2.7041 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6452 0.2783 -1.4840 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3512 0.3013 -0.5484 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1444 -0.4276 0.5390 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4864 -0.8140 1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7891 -0.6528 2.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0974 -1.0350 3.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4177 -0.8840 3.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3657 -0.3588 3.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7412 -0.2340 3.4266 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2616 0.7797 2.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5631 0.5639 2.3607 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2937 1.7640 1.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3097 2.7753 2.7363 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5518 -0.5453 1.2908 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7522 -0.5969 0.6292 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2226 -1.8000 2.0553 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6847 -2.7060 1.1424 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4058 -1.5935 3.2628 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1249 -1.9112 4.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6767 -1.2780 5.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6726 -1.8076 6.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -2.1958 7.3396 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 -1.9457 5.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0828 -1.5583 4.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1306 -1.7104 3.8112 O 0 0 0 0 0 3 0 0 0 0 0 0
-0.4974 -1.3685 2.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8973 -1.5830 2.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3807 -1.6193 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7098 -1.7792 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6482 -1.9166 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9968 -2.0770 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1901 -1.8843 2.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1753 -2.0255 3.8655 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8619 -1.7242 3.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6888 0.1756 -1.2535 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7510 1.1882 -2.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 2.1036 -1.9174 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0904 3.3270 -1.8030 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9154 3.9113 -3.0364 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8334 4.9552 -2.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1336 5.9710 -2.0618 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2003 4.5602 -3.5262 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4172 5.7931 -2.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2938 3.5682 -3.3004 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0429 3.4705 -4.4955 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6874 2.1909 -3.1061 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8164 1.3430 -2.9057 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7747 -1.1153 -1.9750 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8998 -1.0771 -2.8533 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5522 -1.3805 -2.8101 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9351 -1.4278 -4.1396 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5601 3.7467 -3.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7440 4.4712 -3.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7813 3.8769 -2.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9844 4.5795 -2.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8147 0.4184 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4640 0.8320 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2492 0.0741 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3541 0.9526 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0543 0.7794 -2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0897 3.0727 -4.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0947 -1.7311 -2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6096 -1.1928 -4.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1549 0.5342 -3.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3825 1.4152 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5905 -0.2425 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7893 -0.0253 4.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1660 0.1286 3.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9119 2.0769 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3396 1.4224 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6925 2.4882 3.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6931 -0.3369 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1748 -1.4851 0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2082 -2.2386 2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1937 -3.4259 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5818 -2.3326 3.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9963 -2.8448 4.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6708 -1.1849 5.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 -2.5902 7.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5712 -2.3585 6.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6788 -1.5448 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9797 -1.7902 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2445 -2.0959 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9472 -2.0133 4.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5436 -1.6976 4.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4787 0.3375 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3431 1.8570 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6057 3.1719 -3.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1500 4.5400 -2.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 5.4604 -3.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3012 6.4031 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0439 4.6992 -4.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1064 6.5505 -3.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0156 3.8407 -2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0080 3.6454 -4.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1566 1.8606 -4.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8359 1.0378 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9468 -2.0087 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6854 -1.4071 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0784 -2.3573 -2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6630 -2.0889 -4.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7535 4.2286 -4.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8100 5.4582 -3.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0794 5.4965 -3.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 66 2 0
66 67 1 0
66 65 1 0
65 64 2 0
64 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 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
19 32 1 0
32 33 2 0
33 34 1 0
33 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 2 0
14 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
51 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
47 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
5 4 2 0
4 3 1 0
62 12 1 0
38 16 1 0
46 39 1 0
58 49 1 0
36 18 1 0
30 21 1 0
1 68 1 0
1 69 1 0
1 70 1 0
67116 1 0
65115 1 0
64114 1 0
6 72 1 0
7 73 1 0
11 74 1 0
11 75 1 0
12 76 1 6
14 77 1 1
17 78 1 0
21 79 1 1
23 80 1 1
24 81 1 0
24 82 1 0
25 83 1 0
26 84 1 6
27 85 1 0
28 86 1 1
29 87 1 0
30 88 1 6
31 89 1 0
32 90 1 0
34 91 1 0
35 92 1 0
40 93 1 0
41 94 1 0
43 95 1 0
45 96 1 0
46 97 1 0
47 98 1 1
49 99 1 1
51100 1 6
52101 1 0
52102 1 0
53103 1 0
54104 1 6
55105 1 0
56106 1 1
57107 1 0
58108 1 6
59109 1 0
60110 1 1
61111 1 0
62112 1 1
63113 1 0
4 71 1 0
M CHG 1 37 1
M END
3D SDF for NP0054586 (Cyanidin 3-(6''-ferulylsophoroside)-5-glucoside)
Mrv1652304282202532D
67 73 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 1 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
2.8579 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -9.9000 0.0000 C 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 1 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 1 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 1 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 2 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
26 31 1 0 0 0 0
31 32 1 0 0 0 0
15 33 1 6 0 0 0
14 34 1 6 0 0 0
13 35 1 6 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
36 41 1 0 0 0 0
40 42 1 6 0 0 0
42 43 1 0 0 0 0
39 44 1 6 0 0 0
38 45 1 1 0 0 0
37 46 1 6 0 0 0
8 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
47 52 1 0 0 0 0
51 53 1 0 0 0 0
50 54 1 0 0 0 0
3 55 1 0 0 0 0
56 55 1 6 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
56 61 1 0 0 0 0
60 62 1 6 0 0 0
62 63 1 0 0 0 0
59 64 1 1 0 0 0
58 65 1 6 0 0 0
57 66 1 1 0 0 0
1 67 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054586
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C43H48O24/c1-59-25-8-16(2-5-21(25)48)3-7-30(50)60-15-29-33(53)36(56)40(67-42-38(58)35(55)32(52)28(14-45)65-42)43(66-29)63-26-12-19-23(61-39(26)17-4-6-20(47)22(49)9-17)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1/t27-,28+,29-,31-,32-,33-,34+,35+,36-,37-,38-,40-,41-,42+,43-/m1/s1
> <INCHI_KEY>
UOUACTHXODLWSX-BFDNIPQZSA-O
> <FORMULA>
C43H49O24
> <MOLECULAR_WEIGHT>
949.84
> <EXACT_MASS>
949.260828878
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
116
> <JCHEM_AVERAGE_POLARIZABILITY>
92.7328884883444
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
1.28
> <JCHEM_LOGP>
-1.2320000000000046
> <ALOGPS_LOGS>
-3.13
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.986044456345721
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6479288893835395
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615
> <JCHEM_POLAR_SURFACE_AREA>
387.2700000000001
> <JCHEM_REFRACTIVITY>
228.82700000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.34e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(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 NP0054586 (Cyanidin 3-(6''-ferulylsophoroside)-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 O UNK 0 5.335 -16.940 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 5.335 -18.480 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 9.336 -10.010 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 5.335 -0.000 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 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -5.335 -7.700 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 HETATM 67 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 67 CONECT 2 1 3 CONECT 3 2 4 55 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 47 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 35 CONECT 14 13 15 34 CONECT 15 14 16 33 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 31 CONECT 27 26 28 30 CONECT 28 27 29 CONECT 29 28 24 CONECT 30 27 CONECT 31 26 32 CONECT 32 31 CONECT 33 15 CONECT 34 14 CONECT 35 13 36 CONECT 36 35 37 41 CONECT 37 36 38 46 CONECT 38 37 39 45 CONECT 39 38 40 44 CONECT 40 39 41 42 CONECT 41 40 36 CONECT 42 40 43 CONECT 43 42 CONECT 44 39 CONECT 45 38 CONECT 46 37 CONECT 47 8 48 52 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 54 CONECT 51 50 52 53 CONECT 52 51 47 CONECT 53 51 CONECT 54 50 CONECT 55 3 56 CONECT 56 55 57 61 CONECT 57 56 58 66 CONECT 58 57 59 65 CONECT 59 58 60 64 CONECT 60 59 61 62 CONECT 61 60 56 CONECT 62 60 63 CONECT 63 62 CONECT 64 59 CONECT 65 58 CONECT 66 57 CONECT 67 1 MASTER 0 0 0 0 0 0 0 0 67 0 146 0 END SMILES for NP0054586 (Cyanidin 3-(6''-ferulylsophoroside)-5-glucoside)COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)=C1 INCHI for NP0054586 (Cyanidin 3-(6''-ferulylsophoroside)-5-glucoside)InChI=1S/C43H48O24/c1-59-25-8-16(2-5-21(25)48)3-7-30(50)60-15-29-33(53)36(56)40(67-42-38(58)35(55)32(52)28(14-45)65-42)43(66-29)63-26-12-19-23(61-39(26)17-4-6-20(47)22(49)9-17)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1/t27-,28+,29-,31-,32-,33-,34+,35+,36-,37-,38-,40-,41-,42+,43-/m1/s1 3D Structure for NP0054586 (Cyanidin 3-(6''-ferulylsophoroside)-5-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C43H49O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 949.8400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 949.26083 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(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 | COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C43H48O24/c1-59-25-8-16(2-5-21(25)48)3-7-30(50)60-15-29-33(53)36(56)40(67-42-38(58)35(55)32(52)28(14-45)65-42)43(66-29)63-26-12-19-23(61-39(26)17-4-6-20(47)22(49)9-17)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1/t27-,28+,29-,31-,32-,33-,34+,35+,36-,37-,38-,40-,41-,42+,43-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UOUACTHXODLWSX-BFDNIPQZSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
