Showing NP-Card for Cyanidin 3-(6''-sinapylsophoroside)-5-glucoside (NP0054587)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:53:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:53:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054587 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanidin 3-(6''-sinapylsophoroside)-5-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanidin 3-(6''-sinapylsophoroside)-5-glucoside is found in Brassica oleracea . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054587 (Cyanidin 3-(6''-sinapylsophoroside)-5-glucoside)
Mrv1652304282202532D
69 75 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
0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -7.4250 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
0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -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 -9.0750 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
0.0000 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.0750 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
2.8579 -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 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 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 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
28 30 1 0 0 0 0
30 31 1 0 0 0 0
27 32 1 0 0 0 0
26 33 1 0 0 0 0
33 34 1 0 0 0 0
15 35 1 6 0 0 0
14 36 1 1 0 0 0
13 37 1 6 0 0 0
38 37 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
38 43 1 0 0 0 0
42 44 1 6 0 0 0
44 45 1 0 0 0 0
41 46 1 6 0 0 0
40 47 1 1 0 0 0
39 48 1 1 0 0 0
8 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
52 53 1 0 0 0 0
53 54 2 0 0 0 0
49 54 1 0 0 0 0
53 55 1 0 0 0 0
52 56 1 0 0 0 0
3 57 1 0 0 0 0
58 57 1 6 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
58 63 1 0 0 0 0
62 64 1 6 0 0 0
64 65 1 0 0 0 0
61 66 1 1 0 0 0
60 67 1 6 0 0 0
59 68 1 6 0 0 0
1 69 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054587 (Cyanidin 3-(6''-sinapylsophoroside)-5-glucoside)
RDKit 3D
120126 0 0 0 0 0 0 0 0999 V2000
-0.6312 -3.6528 -8.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 -3.0852 -9.7797 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7933 -1.9010 -9.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7182 -1.2758 -8.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3825 -0.0928 -8.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3603 0.6226 -6.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7255 0.2398 -5.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7413 1.0049 -4.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3522 2.0945 -4.3358 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0534 0.5189 -3.3676 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0384 1.2448 -2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7623 0.4466 -1.1501 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8777 1.0873 0.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 0.2855 1.0643 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3761 1.0608 1.7368 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2588 1.8404 2.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 2.0433 3.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8704 2.8255 4.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3472 3.0379 5.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 2.4320 4.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7719 2.4621 5.1319 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5827 3.2202 4.3350 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9660 2.7452 3.1283 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2274 3.5787 2.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6077 3.1139 0.8175 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5161 1.3259 2.9247 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0329 0.7855 1.7442 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9466 0.5082 4.1275 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6468 -0.8156 3.9241 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3447 1.0793 5.3984 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2918 0.2495 5.7695 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4084 3.8425 6.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7302 4.4545 6.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6864 5.2653 7.9944 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9274 4.2364 6.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9984 3.4217 5.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1352 3.2266 4.5022 O 0 0 0 0 0 3 0 0 0 0 0 0
-3.3267 2.4783 3.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6930 2.3767 2.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6920 3.1299 3.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9913 3.0742 3.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4082 2.2799 2.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7374 2.2702 1.6568 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4354 1.5407 1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7334 0.7226 0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1010 1.5994 1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9885 -1.0200 0.5979 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0697 -2.0663 0.6617 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5334 -3.0319 1.5261 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6804 -3.1965 2.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4850 -3.8907 2.3418 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0588 -4.2430 3.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3103 -3.0892 4.4631 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 -5.2084 1.6307 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8227 -6.2875 2.3027 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2526 -5.4359 1.6249 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5911 -6.6573 1.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8269 -4.3324 0.7870 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1458 -4.3538 -0.4373 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6729 -0.9759 -0.7490 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0459 -0.9309 -0.5850 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1659 0.1530 -1.6208 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2447 -0.2030 -2.9437 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1183 0.4329 -9.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1924 -0.1830 -10.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9308 0.3548 -11.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6144 1.5685 -11.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5274 -1.3651 -10.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5968 -1.9954 -11.8254 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3092 -4.4182 -9.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2996 -2.9272 -8.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0199 -4.1706 -7.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1425 -1.7038 -7.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9041 1.5537 -6.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1720 -0.6847 -5.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0819 1.3151 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 2.2697 -2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2049 -0.5252 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5602 0.1066 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1535 1.5518 3.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7854 2.9722 6.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0687 2.8570 2.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4578 4.6401 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1452 3.3460 2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6524 3.8441 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4086 1.3154 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3133 0.8146 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0479 0.6110 4.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3109 -1.1755 3.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0809 1.0828 6.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1937 -0.5398 5.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3177 4.0440 6.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8081 4.9122 8.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8057 4.7051 6.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4154 3.7709 4.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7891 3.6588 3.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1037 1.7273 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6743 0.6538 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3850 0.9906 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8243 -1.2760 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5300 -2.7483 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 -3.2623 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9583 -4.8515 3.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2916 -4.8719 4.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2211 -2.2768 3.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 -5.1627 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7140 -6.5203 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5906 -5.3540 2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9024 -7.3073 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8978 -4.4815 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 -4.7938 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4350 -1.9448 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5412 -1.3532 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7666 1.0696 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0446 0.2122 -3.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6481 1.3606 -8.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9182 2.3516 -10.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3466 1.4281 -10.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2330 1.8885 -12.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1345 -1.6042 -12.5865 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 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 64 2 0
64 65 1 0
65 66 1 0
66 67 1 0
65 68 2 0
68 69 1 0
68 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 70 1 0
1 71 1 0
1 72 1 0
4 73 1 0
6 74 1 0
7 75 1 0
11 76 1 0
11 77 1 0
12 78 1 1
14 79 1 1
17 80 1 0
21 81 1 1
23 82 1 6
24 83 1 0
24 84 1 0
25 85 1 0
26 86 1 6
27 87 1 0
28 88 1 1
29 89 1 0
30 90 1 1
31 91 1 0
32 92 1 0
34 93 1 0
35 94 1 0
40 95 1 0
41 96 1 0
43 97 1 0
45 98 1 0
46 99 1 0
47100 1 1
49101 1 1
51102 1 6
52103 1 0
52104 1 0
53105 1 0
54106 1 6
55107 1 0
56108 1 1
57109 1 0
58110 1 6
59111 1 0
60112 1 6
61113 1 0
62114 1 6
63115 1 0
64116 1 0
67117 1 0
67118 1 0
67119 1 0
69120 1 0
M CHG 1 37 1
M END
3D SDF for NP0054587 (Cyanidin 3-(6''-sinapylsophoroside)-5-glucoside)
Mrv1652304282202532D
69 75 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
0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -7.4250 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
0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -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 -9.0750 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
0.0000 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.0750 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
2.8579 -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 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 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 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
28 30 1 0 0 0 0
30 31 1 0 0 0 0
27 32 1 0 0 0 0
26 33 1 0 0 0 0
33 34 1 0 0 0 0
15 35 1 6 0 0 0
14 36 1 1 0 0 0
13 37 1 6 0 0 0
38 37 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
38 43 1 0 0 0 0
42 44 1 6 0 0 0
44 45 1 0 0 0 0
41 46 1 6 0 0 0
40 47 1 1 0 0 0
39 48 1 1 0 0 0
8 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
52 53 1 0 0 0 0
53 54 2 0 0 0 0
49 54 1 0 0 0 0
53 55 1 0 0 0 0
52 56 1 0 0 0 0
3 57 1 0 0 0 0
58 57 1 6 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
58 63 1 0 0 0 0
62 64 1 6 0 0 0
64 65 1 0 0 0 0
61 66 1 1 0 0 0
60 67 1 6 0 0 0
59 68 1 6 0 0 0
1 69 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054587
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=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)=CC(OC)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C44H50O25/c1-60-24-7-16(8-25(61-2)31(24)51)3-6-30(50)62-15-29-34(54)37(57)41(69-43-39(59)36(56)33(53)28(14-46)67-43)44(68-29)65-26-12-19-22(63-40(26)17-4-5-20(48)21(49)9-17)10-18(47)11-23(19)64-42-38(58)35(55)32(52)27(13-45)66-42/h3-12,27-29,32-39,41-46,52-59H,13-15H2,1-2H3,(H3-,47,48,49,50,51)/p+1/t27-,28+,29-,32-,33-,34-,35+,36+,37+,38+,39+,41-,42-,43+,44-/m1/s1
> <INCHI_KEY>
UZRSWPNTHVIECF-JSAMBRTISA-O
> <FORMULA>
C44H51O25
> <MOLECULAR_WEIGHT>
979.866
> <EXACT_MASS>
979.271393562
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
120
> <JCHEM_AVERAGE_POLARIZABILITY>
93.99135267008656
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3S,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,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
1.29
> <JCHEM_LOGP>
-1.484700000000002
> <ALOGPS_LOGS>
-3.17
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.971141326381105
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.647198281997943
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615
> <JCHEM_POLAR_SURFACE_AREA>
396.5000000000001
> <JCHEM_REFRACTIVITY>
235.29020000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.83e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3S,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,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0054587 (Cyanidin 3-(6''-sinapylsophoroside)-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 0.000 -12.320 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.000 -13.860 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.000 -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 -16.940 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.667 -18.480 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 0.000 -18.480 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 2.667 -16.940 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 2.667 -18.480 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 9.336 -10.010 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 69 CONECT 2 1 3 CONECT 3 2 4 57 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 49 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 37 CONECT 14 13 15 36 CONECT 15 14 16 35 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 33 CONECT 27 26 28 32 CONECT 28 27 29 30 CONECT 29 28 24 CONECT 30 28 31 CONECT 31 30 CONECT 32 27 CONECT 33 26 34 CONECT 34 33 CONECT 35 15 CONECT 36 14 CONECT 37 13 38 CONECT 38 37 39 43 CONECT 39 38 40 48 CONECT 40 39 41 47 CONECT 41 40 42 46 CONECT 42 41 43 44 CONECT 43 42 38 CONECT 44 42 45 CONECT 45 44 CONECT 46 41 CONECT 47 40 CONECT 48 39 CONECT 49 8 50 54 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 56 CONECT 53 52 54 55 CONECT 54 53 49 CONECT 55 53 CONECT 56 52 CONECT 57 3 58 CONECT 58 57 59 63 CONECT 59 58 60 68 CONECT 60 59 61 67 CONECT 61 60 62 66 CONECT 62 61 63 64 CONECT 63 62 58 CONECT 64 62 65 CONECT 65 64 CONECT 66 61 CONECT 67 60 CONECT 68 59 CONECT 69 1 MASTER 0 0 0 0 0 0 0 0 69 0 150 0 END SMILES for NP0054587 (Cyanidin 3-(6''-sinapylsophoroside)-5-glucoside)COC1=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)=CC(OC)=C1O INCHI for NP0054587 (Cyanidin 3-(6''-sinapylsophoroside)-5-glucoside)InChI=1S/C44H50O25/c1-60-24-7-16(8-25(61-2)31(24)51)3-6-30(50)62-15-29-34(54)37(57)41(69-43-39(59)36(56)33(53)28(14-46)67-43)44(68-29)65-26-12-19-22(63-40(26)17-4-5-20(48)21(49)9-17)10-18(47)11-23(19)64-42-38(58)35(55)32(52)27(13-45)66-42/h3-12,27-29,32-39,41-46,52-59H,13-15H2,1-2H3,(H3-,47,48,49,50,51)/p+1/t27-,28+,29-,32-,33-,34-,35+,36+,37+,38+,39+,41-,42-,43+,44-/m1/s1 3D Structure for NP0054587 (Cyanidin 3-(6''-sinapylsophoroside)-5-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C44H51O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 979.8660 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 979.27139 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3S,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,3S,4S,5S,6R)-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-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3S,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,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=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)=CC(OC)=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H50O25/c1-60-24-7-16(8-25(61-2)31(24)51)3-6-30(50)62-15-29-34(54)37(57)41(69-43-39(59)36(56)33(53)28(14-46)67-43)44(68-29)65-26-12-19-22(63-40(26)17-4-5-20(48)21(49)9-17)10-18(47)11-23(19)64-42-38(58)35(55)32(52)27(13-45)66-42/h3-12,27-29,32-39,41-46,52-59H,13-15H2,1-2H3,(H3-,47,48,49,50,51)/p+1/t27-,28+,29-,32-,33-,34-,35+,36+,37+,38+,39+,41-,42-,43+,44-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UZRSWPNTHVIECF-JSAMBRTISA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
