Showing NP-Card for Delphinidin 3-robinobioside-5-(6-(E)-ferulylglucoside) (NP0054612)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:54:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:54:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054612 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Delphinidin 3-robinobioside-5-(6-(E)-ferulylglucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Delphinidin 3-robinobioside-5-(6-(E)-ferulylglucoside) is found in Eustoma grandiflorum. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054612 (Delphinidin 3-robinobioside-5-(6-(E)-ferulylglucoside))
Mrv1652304282202542D
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
2.1434 -2.8875 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
2.8579 -4.1250 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
3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 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
1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -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 -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
3.5724 2.0625 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
-0.7145 -3.7125 0.0000 C 0 0 2 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
-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 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 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 -2.8875 0.0000 O 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 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -4.1250 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
-1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 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 6 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 6 0 0 0
23 27 1 1 0 0 0
22 28 1 1 0 0 0
21 29 1 6 0 0 0
15 30 1 1 0 0 0
14 31 1 6 0 0 0
13 32 1 1 0 0 0
8 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
33 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
35 41 1 0 0 0 0
3 42 1 0 0 0 0
43 42 1 1 0 0 0
43 44 1 0 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
43 48 1 0 0 0 0
47 49 1 6 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 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
55 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
58 63 1 0 0 0 0
46 64 1 1 0 0 0
45 65 1 1 0 0 0
44 66 1 1 0 0 0
1 67 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054612 (Delphinidin 3-robinobioside-5-(6-(E)-ferulylglucoside))
RDKit 3D
116122 0 0 0 0 0 0 0 0999 V2000
11.3895 2.5654 3.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4449 1.9235 2.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2560 1.3608 1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0165 1.3902 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8371 0.8354 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5610 0.8375 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4549 1.3334 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1560 1.3551 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1480 1.8491 -0.6875 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9624 0.8723 -2.5551 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7437 0.8781 -3.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7528 -0.0521 -2.5842 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4059 0.1606 -1.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0979 -0.7830 -0.4215 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8306 -0.4823 0.1263 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5049 -0.2974 1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4184 -0.4109 2.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9884 -0.2046 3.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8722 -0.3099 4.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6714 0.1076 4.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 0.2186 2.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4872 0.5160 3.2018 O 0 0 0 0 0 3 0 0 0 0 0 0
-1.4002 0.6398 2.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7421 0.9902 2.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3309 0.2850 3.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5446 0.7031 4.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1618 0.0023 5.2284 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2074 1.8277 3.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4337 2.2364 4.2126 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5934 2.5278 2.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2332 3.6720 2.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3933 2.0962 2.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1244 0.4580 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9211 0.5211 -0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1767 0.6408 -0.5541 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5455 -0.5001 -1.3586 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9085 -0.7415 -1.0680 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3854 -1.9442 -1.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5467 -2.4731 -1.6494 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7944 -2.0854 -1.6881 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3882 -2.3260 -0.4079 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6521 -1.8300 -0.3005 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6317 -0.6842 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2541 -1.3123 -1.5622 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6585 -1.2961 -1.3945 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9945 -2.2386 -2.7413 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0632 -3.1174 -2.9227 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6707 -2.9657 -2.6273 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0496 -3.1110 -3.8636 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7417 0.4738 -1.3014 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7598 0.5968 -0.3241 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0718 1.7813 -1.4856 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5772 2.4895 -2.5916 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5706 1.7692 -1.4793 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9609 2.9607 -1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2342 0.1354 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1578 0.0192 1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2034 -2.2348 -0.8220 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4295 -3.0944 -0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 -2.3545 -2.3040 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7691 -1.7219 -2.6819 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0697 -1.5070 -2.9415 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0208 -1.7399 -4.3080 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9534 0.2422 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1885 0.1902 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3664 0.7515 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5887 0.7318 1.5798 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9035 3.2787 2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6151 1.8481 3.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8443 3.1520 4.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1983 1.8672 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5136 0.4119 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5011 1.7621 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3836 1.9376 -3.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8423 0.6305 -4.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7902 0.1244 -3.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8317 -0.6996 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4679 -0.6604 2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3596 0.5594 5.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2876 0.2765 5.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8291 -0.6028 4.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7351 -0.8243 5.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8297 1.6637 4.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1153 3.9677 2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9156 2.6618 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9808 0.6034 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9417 -1.0113 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3347 -1.5916 -2.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5833 -2.7402 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0961 -1.0741 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3308 -2.6122 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4375 0.2747 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7640 -0.8613 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5761 -0.6451 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9805 -0.2624 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9124 -1.0136 -0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9327 -1.5860 -3.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8962 -2.5953 -2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8533 -3.9122 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0767 -2.3066 -4.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3032 0.2840 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3555 0.4286 0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3614 2.4345 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8102 3.0889 -2.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2546 1.4535 -2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0875 2.7878 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5500 -0.0220 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2780 -2.5716 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9717 -3.7852 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0369 -3.3680 -2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1803 -2.3502 -3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0093 -1.8572 -2.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9366 -1.4838 -4.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8728 -0.2154 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0368 -0.2858 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6493 1.1689 2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 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 57 1 0
57 56 2 0
56 33 1 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
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
37 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
33 23 2 0
23 22 1 0
22 21 2 0
21 20 1 0
20 18 2 0
18 19 1 0
18 17 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
26 28 2 0
28 29 1 0
28 30 1 0
30 31 1 0
30 32 2 0
14 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
5 64 2 0
64 65 1 0
65 66 2 0
66 67 1 0
66 3 1 0
62 12 1 0
17 16 2 0
32 24 1 0
21 57 1 0
54 35 1 0
48 40 1 0
1 68 1 0
1 69 1 0
1 70 1 0
4 71 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
56107 1 0
35 86 1 1
37 87 1 1
38 88 1 0
38 89 1 0
40 90 1 6
42 91 1 1
43 92 1 0
43 93 1 0
43 94 1 0
44 95 1 6
45 96 1 0
46 97 1 6
47 98 1 0
48 99 1 1
49100 1 0
50101 1 6
51102 1 0
52103 1 1
53104 1 0
54105 1 6
55106 1 0
20 80 1 0
19 79 1 0
17 78 1 0
25 81 1 0
27 82 1 0
29 83 1 0
31 84 1 0
32 85 1 0
58108 1 6
59109 1 0
60110 1 6
61111 1 0
62112 1 1
63113 1 0
64114 1 0
65115 1 0
67116 1 0
M CHG 1 22 1
M END
3D SDF for NP0054612 (Delphinidin 3-robinobioside-5-(6-(E)-ferulylglucoside))
Mrv1652304282202542D
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
2.1434 -2.8875 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
2.8579 -4.1250 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
3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 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
1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -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 -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
3.5724 2.0625 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
-0.7145 -3.7125 0.0000 C 0 0 2 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
-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 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 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 -2.8875 0.0000 O 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 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -4.1250 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
-1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 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 6 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 6 0 0 0
23 27 1 1 0 0 0
22 28 1 1 0 0 0
21 29 1 6 0 0 0
15 30 1 1 0 0 0
14 31 1 6 0 0 0
13 32 1 1 0 0 0
8 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
33 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
35 41 1 0 0 0 0
3 42 1 0 0 0 0
43 42 1 1 0 0 0
43 44 1 0 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
43 48 1 0 0 0 0
47 49 1 6 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 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
55 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
58 63 1 0 0 0 0
46 64 1 1 0 0 0
45 65 1 1 0 0 0
44 66 1 1 0 0 0
1 67 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054612
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@@H]2O[C@@H](OC3=C4C=C(O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(=[O+]C4=CC(O)=C3)C3=CC(O)=C(O)C(O)=C3)[C@@H](O)[C@@H](O)[C@H]2O)=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C43H48O24/c1-15-30(49)34(53)37(56)41(62-15)61-14-28-33(52)36(55)39(58)43(67-28)65-26-12-19-23(63-40(26)17-8-21(46)31(50)22(47)9-17)10-18(44)11-24(19)64-42-38(57)35(54)32(51)27(66-42)13-60-29(48)6-4-16-3-5-20(45)25(7-16)59-2/h3-12,15,27-28,30,32-39,41-43,49,51-58H,13-14H2,1-2H3,(H4-,44,45,46,47,48,50)/p+1/t15-,27-,28+,30-,32-,33+,34-,35-,36-,37+,38-,39+,41+,42+,43+/m0/s1
> <INCHI_KEY>
XSHPSKFSSTZIJP-HJRFXWDGSA-O
> <FORMULA>
C43H49O24
> <MOLECULAR_WEIGHT>
949.84
> <EXACT_MASS>
949.260828878
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
116
> <JCHEM_AVERAGE_POLARIZABILITY>
89.73617932332145
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-hydroxy-5-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
1.69
> <JCHEM_LOGP>
-0.43080000000000185
> <ALOGPS_LOGS>
-3.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.580551629447163
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.612401317182108
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9472037545225342
> <JCHEM_POLAR_SURFACE_AREA>
387.27000000000004
> <JCHEM_REFRACTIVITY>
229.26420000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.54e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-5-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0054612 (Delphinidin 3-robinobioside-5-(6-(E)-ferulylglucoside))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 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.001 -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 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 8.002 -9.240 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 12.003 -11.550 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.669 -12.320 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 9.336 -11.550 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 10.669 -13.860 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 13.337 -12.320 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 13.337 -9.240 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 10.669 -7.700 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 2.667 -7.700 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.335 1.540 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 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 6.668 3.850 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 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -13.337 -7.700 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -14.670 -6.930 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -14.670 -5.390 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -13.337 -4.620 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -16.004 -4.620 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -17.338 -5.390 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -16.004 -7.700 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 -2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 0.000 -7.700 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 42 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 33 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 32 CONECT 14 13 15 31 CONECT 15 14 16 30 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 29 CONECT 22 21 23 28 CONECT 23 22 24 27 CONECT 24 23 25 26 CONECT 25 24 20 CONECT 26 24 CONECT 27 23 CONECT 28 22 CONECT 29 21 CONECT 30 15 CONECT 31 14 CONECT 32 13 CONECT 33 8 34 38 CONECT 34 33 35 CONECT 35 34 36 41 CONECT 36 35 37 40 CONECT 37 36 38 39 CONECT 38 37 33 CONECT 39 37 CONECT 40 36 CONECT 41 35 CONECT 42 3 43 CONECT 43 42 44 48 CONECT 44 43 45 66 CONECT 45 44 46 65 CONECT 46 45 47 64 CONECT 47 46 48 49 CONECT 48 47 43 CONECT 49 47 50 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 CONECT 55 54 56 60 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 63 CONECT 59 58 60 61 CONECT 60 59 55 CONECT 61 59 62 CONECT 62 61 CONECT 63 58 CONECT 64 46 CONECT 65 45 CONECT 66 44 CONECT 67 1 MASTER 0 0 0 0 0 0 0 0 67 0 146 0 END SMILES for NP0054612 (Delphinidin 3-robinobioside-5-(6-(E)-ferulylglucoside))COC1=CC(\C=C\C(=O)OC[C@@H]2O[C@@H](OC3=C4C=C(O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(=[O+]C4=CC(O)=C3)C3=CC(O)=C(O)C(O)=C3)[C@@H](O)[C@@H](O)[C@H]2O)=CC=C1O INCHI for NP0054612 (Delphinidin 3-robinobioside-5-(6-(E)-ferulylglucoside))InChI=1S/C43H48O24/c1-15-30(49)34(53)37(56)41(62-15)61-14-28-33(52)36(55)39(58)43(67-28)65-26-12-19-23(63-40(26)17-8-21(46)31(50)22(47)9-17)10-18(44)11-24(19)64-42-38(57)35(54)32(51)27(66-42)13-60-29(48)6-4-16-3-5-20(45)25(7-16)59-2/h3-12,15,27-28,30,32-39,41-43,49,51-58H,13-14H2,1-2H3,(H4-,44,45,46,47,48,50)/p+1/t15-,27-,28+,30-,32-,33+,34-,35-,36-,37+,38-,39+,41+,42+,43+/m0/s1 3D Structure for NP0054612 (Delphinidin 3-robinobioside-5-(6-(E)-ferulylglucoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C43H49O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 949.8400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 949.26083 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 7-hydroxy-5-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 7-hydroxy-5-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(\C=C\C(=O)OC[C@@H]2O[C@@H](OC3=C4C=C(O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(=[O+]C4=CC(O)=C3)C3=CC(O)=C(O)C(O)=C3)[C@@H](O)[C@@H](O)[C@H]2O)=CC=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C43H48O24/c1-15-30(49)34(53)37(56)41(62-15)61-14-28-33(52)36(55)39(58)43(67-28)65-26-12-19-23(63-40(26)17-8-21(46)31(50)22(47)9-17)10-18(44)11-24(19)64-42-38(57)35(54)32(51)27(66-42)13-60-29(48)6-4-16-3-5-20(45)25(7-16)59-2/h3-12,15,27-28,30,32-39,41-43,49,51-58H,13-14H2,1-2H3,(H4-,44,45,46,47,48,50)/p+1/t15-,27-,28+,30-,32-,33+,34-,35-,36-,37+,38-,39+,41+,42+,43+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XSHPSKFSSTZIJP-HJRFXWDGSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
