Showing NP-Card for Cyanidin 3-[6-(6-p-hydroxybenzoylglucosyl)-2-xylosylgalactoside] (NP0054578)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:53:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:53:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054578 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanidin 3-[6-(6-p-hydroxybenzoylglucosyl)-2-xylosylgalactoside] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanidin 3-[6-(6-p-hydroxybenzoylglucosyl)-2-xylosylgalactoside] is found in Daucus carota . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054578 (Cyanidin 3-[6-(6-p-hydroxybenzoylglucosyl)-2-xylosylgalactoside])
Mrv1652304282202532D
61 67 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 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
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 1 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 2 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 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 C 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
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 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
0.0000 -4.9500 0.0000 O 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
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1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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 2 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 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
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
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
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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 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 6 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
29 34 1 0 0 0 0
32 35 1 0 0 0 0
24 36 1 0 0 0 0
20 36 1 0 0 0 0
23 37 1 6 0 0 0
22 38 1 1 0 0 0
21 39 1 6 0 0 0
15 40 1 1 0 0 0
14 41 1 6 0 0 0
13 42 1 6 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
46 49 1 1 0 0 0
45 50 1 1 0 0 0
44 51 1 1 0 0 0
8 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
52 57 1 0 0 0 0
56 58 1 0 0 0 0
55 59 1 0 0 0 0
3 60 1 0 0 0 0
1 61 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054578 (Cyanidin 3-[6-(6-p-hydroxybenzoylglucosyl)-2-xylosylgalactoside])
RDKit 3D
104110 0 0 0 0 0 0 0 0999 V2000
7.9811 2.2256 0.1236 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3347 1.0881 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3652 0.1904 0.8965 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9853 0.4731 0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4371 0.8158 -0.4579 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0845 1.0471 -0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3129 -0.0990 -0.4227 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9794 0.2646 -0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3751 -0.4644 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0824 -0.0468 0.8629 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6432 -0.3468 -0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9880 0.0084 -0.4532 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8330 -0.8237 0.2492 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6865 -1.7938 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8187 -2.1277 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6762 -3.1151 -1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8251 -3.4657 -3.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0954 -2.8173 -4.2052 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7046 -4.4673 -3.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4476 -5.1313 -2.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3374 -6.1466 -2.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2726 -4.7539 -1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3937 -3.7460 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2517 -3.4145 0.3404 O 0 0 0 0 0 3 0 0 0 0 0 0
-4.4346 -2.4674 0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4023 -2.2224 2.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1330 -3.0785 3.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1751 -2.8971 4.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5011 -1.8654 5.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5368 -1.6733 6.4267 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7751 -1.0104 4.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0904 0.0295 4.8280 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7447 -1.2117 2.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2258 1.4340 -0.0382 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0627 2.1065 -0.9263 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2036 2.6147 -0.3196 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2930 1.9492 -0.9090 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4627 2.3897 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7891 3.8129 -0.6939 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0673 3.8893 -2.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6340 4.6847 -0.2674 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6808 5.9283 -0.9372 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2893 4.0959 -0.5310 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8728 4.4708 -1.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 2.1399 0.1143 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1953 2.1279 -1.0902 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 1.4128 1.1877 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7853 1.6627 2.4102 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4171 -0.5705 -1.8550 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5671 -1.6671 -2.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8194 -0.9755 -2.1259 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9826 -0.9227 -3.5333 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8674 -0.2179 -1.4109 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7648 -1.1376 -0.8143 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7579 0.7289 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1581 -0.5273 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4876 -0.9047 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4653 -0.0115 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7849 -0.3992 0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0741 1.2450 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7332 1.6172 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7812 1.2878 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4694 -0.4791 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8724 1.8291 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6539 -0.9093 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8930 -0.2271 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4617 -1.5680 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5226 -0.5928 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2239 -0.0686 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2543 -1.6321 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8632 -4.7862 -4.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3060 -5.8859 -3.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7592 -3.5906 5.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0286 -0.9026 6.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7134 1.4871 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2459 2.4009 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2370 2.4470 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8049 4.9049 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8947 1.8655 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4752 1.0514 3.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1445 0.2365 -2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4257 -1.7420 -3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8898 -2.0816 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 -0.7813 -4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5083 0.2802 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6059 -2.0522 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4020 -1.2291 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7599 -1.9190 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3366 -0.2499 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7939 1.9866 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4752 2.6206 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
40 39 1 0
39 38 1 0
38 37 1 0
37 36 1 0
36 35 1 0
35 34 1 0
34 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
47 10 1 0
10 9 1 0
9 8 1 0
8 7 1 0
7 6 1 0
6 5 1 0
5 4 1 0
4 3 1 0
3 2 1 0
2 1 2 0
2 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
58 59 1 0
58 60 1 0
60 61 2 0
5 53 1 0
53 54 1 0
53 51 1 0
51 52 1 0
51 49 1 0
49 50 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
17 19 1 0
19 20 2 0
20 21 1 0
20 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
29 31 1 0
31 32 1 0
31 33 2 0
36 43 1 0
43 44 1 0
43 41 1 0
41 42 1 0
41 39 1 0
12 34 1 0
25 14 1 0
33 26 1 0
49 7 1 0
23 16 1 0
61 55 1 0
40 85 1 0
39 84 1 1
38 82 1 0
38 83 1 0
36 81 1 1
34 80 1 1
45 90 1 1
46 91 1 0
47 92 1 1
48 93 1 0
10 68 1 1
9 66 1 0
9 67 1 0
7 65 1 1
5 64 1 6
4 62 1 0
4 63 1 0
56100 1 0
57101 1 0
59102 1 0
60103 1 0
61104 1 0
53 98 1 6
54 99 1 0
51 96 1 1
52 97 1 0
49 94 1 6
50 95 1 0
12 69 1 6
15 70 1 0
18 71 1 0
19 72 1 0
21 73 1 0
22 74 1 0
27 75 1 0
28 76 1 0
30 77 1 0
32 78 1 0
33 79 1 0
43 88 1 1
44 89 1 0
41 86 1 1
42 87 1 0
M CHG 1 24 1
M END
3D SDF for NP0054578 (Cyanidin 3-[6-(6-p-hydroxybenzoylglucosyl)-2-xylosylgalactoside])
Mrv1652304282202532D
61 67 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 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
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 1 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 2 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
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-2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1434 -3.7125 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
0.0000 -4.9500 0.0000 O 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
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1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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 2 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 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
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
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
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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 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 6 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
29 34 1 0 0 0 0
32 35 1 0 0 0 0
24 36 1 0 0 0 0
20 36 1 0 0 0 0
23 37 1 6 0 0 0
22 38 1 1 0 0 0
21 39 1 6 0 0 0
15 40 1 1 0 0 0
14 41 1 6 0 0 0
13 42 1 6 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
46 49 1 1 0 0 0
45 50 1 1 0 0 0
44 51 1 1 0 0 0
8 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
52 57 1 0 0 0 0
56 58 1 0 0 0 0
55 59 1 0 0 0 0
3 60 1 0 0 0 0
1 61 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054578
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O[C@H]1CO[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](CO[C@@H]3O[C@@H](COC(=O)C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(53)54-12-25-28(47)30(49)33(52)37(59-25)56-13-26-29(48)31(50)35(61-38-32(51)27(46)22(45)11-55-38)39(60-26)58-24-10-18-20(43)8-17(41)9-23(18)57-34(24)15-3-6-19(42)21(44)7-15/h1-10,22,25-33,35,37-39,45-52H,11-13H2,(H4-,40,41,42,43,44,53)/p+1/t22-,25-,26-,27-,28+,29-,30-,31+,32-,33+,35+,37+,38-,39+/m0/s1
> <INCHI_KEY>
NKWMVPVTAGESHZ-YJOWZYQHSA-O
> <FORMULA>
C39H43O22
> <MOLECULAR_WEIGHT>
863.75
> <EXACT_MASS>
863.224049445
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
104
> <JCHEM_AVERAGE_POLARIZABILITY>
81.93504087948625
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)-3-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
1.34
> <JCHEM_LOGP>
-0.6988000000000018
> <ALOGPS_LOGS>
-2.90
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.423397234718412
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.384964007594629
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858481780012893
> <JCHEM_POLAR_SURFACE_AREA>
357.81000000000006
> <JCHEM_REFRACTIVITY>
206.9245000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.13e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)-3-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0054578 (Cyanidin 3-[6-(6-p-hydroxybenzoylglucosyl)-2-xylosylgalactoside])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 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.000 -12.320 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -6.668 -10.010 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 -2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -0.000 -13.860 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 61 CONECT 2 1 3 CONECT 3 2 4 60 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 52 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 42 CONECT 14 13 15 41 CONECT 15 14 16 40 CONECT 16 15 17 18 CONECT 17 16 12 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 36 CONECT 21 20 22 39 CONECT 22 21 23 38 CONECT 23 22 24 37 CONECT 24 23 25 36 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 34 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 35 CONECT 33 32 34 CONECT 34 33 29 CONECT 35 32 CONECT 36 24 20 CONECT 37 23 CONECT 38 22 CONECT 39 21 CONECT 40 15 CONECT 41 14 CONECT 42 13 43 CONECT 43 42 44 48 CONECT 44 43 45 51 CONECT 45 44 46 50 CONECT 46 45 47 49 CONECT 47 46 48 CONECT 48 47 43 CONECT 49 46 CONECT 50 45 CONECT 51 44 CONECT 52 8 53 57 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 59 CONECT 56 55 57 58 CONECT 57 56 52 CONECT 58 56 CONECT 59 55 CONECT 60 3 CONECT 61 1 MASTER 0 0 0 0 0 0 0 0 61 0 134 0 END SMILES for NP0054578 (Cyanidin 3-[6-(6-p-hydroxybenzoylglucosyl)-2-xylosylgalactoside])O[C@H]1CO[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](CO[C@@H]3O[C@@H](COC(=O)C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H]1O INCHI for NP0054578 (Cyanidin 3-[6-(6-p-hydroxybenzoylglucosyl)-2-xylosylgalactoside])InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(53)54-12-25-28(47)30(49)33(52)37(59-25)56-13-26-29(48)31(50)35(61-38-32(51)27(46)22(45)11-55-38)39(60-26)58-24-10-18-20(43)8-17(41)9-23(18)57-34(24)15-3-6-19(42)21(44)7-15/h1-10,22,25-33,35,37-39,45-52H,11-13H2,(H4-,40,41,42,43,44,53)/p+1/t22-,25-,26-,27-,28+,29-,30-,31+,32-,33+,35+,37+,38-,39+/m0/s1 3D Structure for NP0054578 (Cyanidin 3-[6-(6-p-hydroxybenzoylglucosyl)-2-xylosylgalactoside]) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C39H43O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 863.7500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 863.22405 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)-3-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)-3-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | O[C@H]1CO[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](CO[C@@H]3O[C@@H](COC(=O)C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(53)54-12-25-28(47)30(49)33(52)37(59-25)56-13-26-29(48)31(50)35(61-38-32(51)27(46)22(45)11-55-38)39(60-26)58-24-10-18-20(43)8-17(41)9-23(18)57-34(24)15-3-6-19(42)21(44)7-15/h1-10,22,25-33,35,37-39,45-52H,11-13H2,(H4-,40,41,42,43,44,53)/p+1/t22-,25-,26-,27-,28+,29-,30-,31+,32-,33+,35+,37+,38-,39+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NKWMVPVTAGESHZ-YJOWZYQHSA-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 |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
