Showing NP-Card for Cyanidin 3-robinobioside-5-(6-p-coumarylglucoside) (NP0054581)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:53:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:53:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054581 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanidin 3-robinobioside-5-(6-p-coumarylglucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanidin 3-robinobioside-5-(6-p-coumarylglucoside) is found in Eustoma grandiflorum. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054581 (Cyanidin 3-robinobioside-5-(6-p-coumarylglucoside))
Mrv1652304282202532D
64 70 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 1 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 2 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
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 2 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
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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
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-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
-0.7145 -5.3625 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 O 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
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
2.8579 -9.0750 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 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 1 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 1 0 0 0
15 30 1 6 0 0 0
14 31 1 1 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
3 41 1 0 0 0 0
42 41 1 6 0 0 0
42 43 1 0 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
42 47 1 0 0 0 0
46 48 1 6 0 0 0
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50 51 2 0 0 0 0
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52 53 2 0 0 0 0
53 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
54 59 1 0 0 0 0
57 60 1 0 0 0 0
45 61 1 1 0 0 0
44 62 1 6 0 0 0
43 63 1 1 0 0 0
1 64 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054581 (Cyanidin 3-robinobioside-5-(6-p-coumarylglucoside))
RDKit 3D
111117 0 0 0 0 0 0 0 0999 V2000
-8.4270 0.6461 -1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3813 1.5614 -0.9515 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3871 0.7790 -0.4030 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2969 1.5288 0.0107 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6167 2.1205 -1.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2834 1.8106 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0353 0.3631 -1.3958 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6695 0.0651 -1.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 -1.3184 -1.5352 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8635 -1.8476 -0.3108 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1164 -2.2831 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2787 -2.2002 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0356 -2.6342 1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4450 -2.5522 1.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9690 -2.0391 0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3171 -1.8704 0.1763 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5798 -0.5544 -0.1049 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7019 -0.2955 -1.4400 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6171 1.1820 -1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6290 1.8969 -1.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9869 1.7161 -1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3774 0.8361 -2.1085 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9938 2.5254 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6619 3.4733 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6295 4.2837 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9856 4.1699 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8451 5.0059 1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3691 5.9780 2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2377 6.7971 3.1447 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0014 6.1036 2.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1624 5.2808 1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6457 -1.0669 -2.2017 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4467 -0.5675 -3.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1398 -2.5060 -2.2261 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1441 -3.4191 -2.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8024 -2.8370 -0.9018 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1807 -2.8561 -1.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1545 -2.9916 2.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4960 -3.4926 3.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2314 -3.9369 4.9113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1318 -3.5561 3.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3598 -3.1161 2.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9443 -3.1805 2.8452 O 0 0 0 0 0 3 0 0 0 0 0 0
-1.7505 -2.7802 1.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1840 -2.8994 2.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6669 -3.2463 3.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9982 -3.4084 3.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8969 -3.2308 2.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2603 -3.4068 2.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4794 -2.8907 1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4322 -2.7225 0.2803 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1130 -2.7336 1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2231 -1.9612 -2.6413 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3918 -2.7458 -3.4265 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7360 -0.8538 -3.5474 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6331 -0.1088 -3.9306 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7110 -0.0593 -2.6873 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7800 -0.8689 -2.4167 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8235 2.5530 1.0122 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8539 3.8315 0.4768 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2688 2.2178 1.4036 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6991 3.1539 2.3102 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1103 2.3477 0.1283 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.0182 -0.3560 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3498 -1.4904 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5639 1.3315 -2.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6459 1.5279 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5920 3.6474 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4001 3.4115 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8963 4.8808 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5340 7.6719 2.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6055 6.8635 3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9941 0.8290 -3.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4808 -0.8248 -3.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2485 2.5589 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3672 1.1784 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1247 3.2376 3.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1242 1.9865 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4968 4.2192 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
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21 22 2 0
21 23 1 0
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25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
28 30 1 0
30 31 2 0
18 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
14 38 1 0
38 39 2 0
39 40 1 0
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41 42 2 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 2 0
9 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
4 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
63 2 1 0
57 7 1 0
44 11 1 0
52 45 1 0
42 13 1 0
36 16 1 0
31 25 1 0
1 65 1 0
1 66 1 0
1 67 1 0
2 68 1 6
4 69 1 1
6 70 1 0
6 71 1 0
7 72 1 1
9 73 1 6
12 74 1 0
16 75 1 1
18 76 1 6
19 77 1 0
19 78 1 0
23 79 1 0
24 80 1 0
26 81 1 0
27 82 1 0
29 83 1 0
30 84 1 0
31 85 1 0
32 86 1 1
33 87 1 0
34 88 1 6
35 89 1 0
36 90 1 1
37 91 1 0
38 92 1 0
40 93 1 0
41 94 1 0
46 95 1 0
47 96 1 0
49 97 1 0
51 98 1 0
52 99 1 0
53100 1 1
54101 1 0
55102 1 6
56103 1 0
57104 1 6
58105 1 0
59106 1 1
60107 1 0
61108 1 1
62109 1 0
63110 1 1
64111 1 0
M CHG 1 43 1
M END
3D SDF for NP0054581 (Cyanidin 3-robinobioside-5-(6-p-coumarylglucoside))
Mrv1652304282202532D
64 70 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 1 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 2 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
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 2 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
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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
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
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-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
-0.7145 -5.3625 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 O 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
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
2.8579 -9.0750 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 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 1 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 1 0 0 0
15 30 1 6 0 0 0
14 31 1 1 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
3 41 1 0 0 0 0
42 41 1 6 0 0 0
42 43 1 0 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
42 47 1 0 0 0 0
46 48 1 6 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 2 0 0 0 0
53 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
54 59 1 0 0 0 0
57 60 1 0 0 0 0
45 61 1 1 0 0 0
44 62 1 6 0 0 0
43 63 1 1 0 0 0
1 64 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054581
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](COC(=O)\C=C\C6=CC=C(O)C=C6)[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](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C42H46O22/c1-16-30(48)33(51)36(54)40(59-16)58-15-28-32(50)35(53)38(56)42(64-28)62-26-13-21-24(60-39(26)18-5-8-22(45)23(46)10-18)11-20(44)12-25(21)61-41-37(55)34(52)31(49)27(63-41)14-57-29(47)9-4-17-2-6-19(43)7-3-17/h2-13,16,27-28,30-38,40-42,48-56H,14-15H2,1H3,(H3-,43,44,45,46,47)/p+1/t16-,27+,28-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40+,41+,42+/m0/s1
> <INCHI_KEY>
JWDVHMNSSIJCIB-PRLBXZTCSA-O
> <FORMULA>
C42H47O22
> <MOLECULAR_WEIGHT>
903.815
> <EXACT_MASS>
903.255349574
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
86.55994866949614
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
1.59
> <JCHEM_LOGP>
0.10629999999999762
> <ALOGPS_LOGS>
-3.43
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.975596761105139
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.647422538126551
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678966112616159
> <JCHEM_POLAR_SURFACE_AREA>
357.81000000000006
> <JCHEM_REFRACTIVITY>
220.82010000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.47e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0054581 (Cyanidin 3-robinobioside-5-(6-p-coumarylglucoside))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 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 8.002 -0.000 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 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 6.668 3.850 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 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.334 -10.010 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 0.000 -12.320 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 0.000 -13.860 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 5.335 -16.940 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 64 CONECT 2 1 3 CONECT 3 2 4 41 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 CONECT 36 35 37 40 CONECT 37 36 38 39 CONECT 38 37 33 CONECT 39 37 CONECT 40 36 CONECT 41 3 42 CONECT 42 41 43 47 CONECT 43 42 44 63 CONECT 44 43 45 62 CONECT 45 44 46 61 CONECT 46 45 47 48 CONECT 47 46 42 CONECT 48 46 49 CONECT 49 48 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 54 CONECT 54 53 55 59 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 60 CONECT 58 57 59 CONECT 59 58 54 CONECT 60 57 CONECT 61 45 CONECT 62 44 CONECT 63 43 CONECT 64 1 MASTER 0 0 0 0 0 0 0 0 64 0 140 0 END SMILES for NP0054581 (Cyanidin 3-robinobioside-5-(6-p-coumarylglucoside))C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](COC(=O)\C=C\C6=CC=C(O)C=C6)[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](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O INCHI for NP0054581 (Cyanidin 3-robinobioside-5-(6-p-coumarylglucoside))InChI=1S/C42H46O22/c1-16-30(48)33(51)36(54)40(59-16)58-15-28-32(50)35(53)38(56)42(64-28)62-26-13-21-24(60-39(26)18-5-8-22(45)23(46)10-18)11-20(44)12-25(21)61-41-37(55)34(52)31(49)27(63-41)14-57-29(47)9-4-17-2-6-19(43)7-3-17/h2-13,16,27-28,30-38,40-42,48-56H,14-15H2,1H3,(H3-,43,44,45,46,47)/p+1/t16-,27+,28-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40+,41+,42+/m0/s1 3D Structure for NP0054581 (Cyanidin 3-robinobioside-5-(6-p-coumarylglucoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C42H47O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 903.8150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 903.25535 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](COC(=O)\C=C\C6=CC=C(O)C=C6)[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](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C42H46O22/c1-16-30(48)33(51)36(54)40(59-16)58-15-28-32(50)35(53)38(56)42(64-28)62-26-13-21-24(60-39(26)18-5-8-22(45)23(46)10-18)11-20(44)12-25(21)61-41-37(55)34(52)31(49)27(63-41)14-57-29(47)9-4-17-2-6-19(43)7-3-17/h2-13,16,27-28,30-38,40-42,48-56H,14-15H2,1H3,(H3-,43,44,45,46,47)/p+1/t16-,27+,28-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40+,41+,42+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JWDVHMNSSIJCIB-PRLBXZTCSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
