Showing NP-Card for Pelargonidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside (NP0054526)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:51:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:51:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054526 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pelargonidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pelargonidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside is found in Ipomoea nil . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054526 (Pelargonidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside)
Mrv1652304282202512D
65 71 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 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
2.8579 -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 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 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
6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -9.9000 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 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
-0.7145 -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
-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 C 0 0 2 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
-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
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
31 30 1 6 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
31 36 1 0 0 0 0
35 37 1 6 0 0 0
37 38 1 0 0 0 0
34 39 1 1 0 0 0
33 40 1 6 0 0 0
32 41 1 1 0 0 0
27 42 1 0 0 0 0
15 43 1 1 0 0 0
14 44 1 6 0 0 0
13 45 1 6 0 0 0
8 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
46 51 1 0 0 0 0
49 52 1 0 0 0 0
3 53 1 0 0 0 0
54 53 1 1 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
54 59 1 0 0 0 0
58 60 1 1 0 0 0
60 61 1 0 0 0 0
57 62 1 6 0 0 0
56 63 1 1 0 0 0
55 64 1 6 0 0 0
1 65 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054526 (Pelargonidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside)
RDKit 3D
112118 0 0 0 0 0 0 0 0999 V2000
1.4425 -0.3412 3.9609 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0099 -0.3959 2.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4470 -0.3841 2.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2710 -0.2930 3.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7239 -0.2864 3.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4801 -0.0646 4.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8362 -0.0331 4.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5084 -0.2077 3.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8760 -0.1599 3.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7929 -0.4267 2.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3179 -0.6129 1.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5735 -0.6315 0.5966 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5496 0.1791 -0.5435 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6997 0.1598 -1.2861 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4205 0.9927 -2.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0911 2.2923 -2.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0138 -1.2388 -1.8024 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1781 -1.2559 -2.5239 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2060 -2.1099 -0.5803 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5180 -3.4106 -0.8669 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8651 -2.0668 0.1599 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9914 -2.8869 1.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3924 -0.4607 2.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2453 -0.4640 1.7242 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1610 -0.4863 1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5585 -0.4548 0.1462 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9163 -0.4839 0.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3895 0.2560 -1.0502 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5026 -0.1659 -1.5362 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6184 -0.5926 -2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8281 -0.2153 -1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0450 -0.6107 -1.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2023 -0.1968 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2266 0.5349 -0.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9055 1.2346 0.9677 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8352 1.1414 2.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1954 1.4651 3.2035 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2501 1.7948 4.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0641 0.7072 4.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1685 2.5461 3.1226 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8679 2.0627 3.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2577 3.4038 1.9159 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8358 4.6638 2.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8688 2.7722 0.7183 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1596 3.0378 -0.4492 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4174 -0.6662 -1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4478 -1.4374 -2.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6742 -1.8685 -3.3634 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2827 -1.8005 -3.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0490 -1.3797 -2.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9528 -1.7249 -3.5517 O 0 0 0 0 0 3 0 0 0 0 0 0
-4.7315 -1.3764 -3.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6101 -1.8611 -3.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 -1.9994 -3.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3029 -2.3748 -4.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6467 -2.6285 -5.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6344 -3.0079 -6.7477 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9557 -2.5041 -6.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9229 -2.1276 -5.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3028 1.7116 -0.5478 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8393 1.7460 0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8241 1.9996 -0.4601 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6197 2.7371 0.7243 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0368 0.7852 -0.4086 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6193 0.6094 -1.6914 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8936 -0.4532 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8527 -0.2218 4.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0165 0.0783 5.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4392 0.1354 5.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4710 -0.0041 4.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3365 -0.2954 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5706 0.5787 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6183 0.4738 -3.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3217 1.0060 -3.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6350 2.9315 -2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1414 -1.5825 -2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9328 -1.6509 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9880 -1.6408 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4115 -3.6143 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0737 -2.4026 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5154 -2.4676 2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8418 -0.6356 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 0.3945 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6097 -1.3889 2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1800 -1.3837 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5592 0.1809 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7710 0.3854 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8626 1.0710 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6814 0.5437 3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8598 2.6316 3.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7329 2.0792 5.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9788 -0.0049 3.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3468 3.2293 4.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9301 1.1322 3.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1863 3.6539 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5712 4.5247 2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8962 3.1396 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5191 3.7674 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3411 -0.3581 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6918 -2.4312 -4.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2654 -2.4072 -4.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0150 -1.8801 -2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2833 -2.4577 -4.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3752 -3.9647 -6.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1975 -2.7084 -7.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9490 -2.0347 -5.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7892 2.4176 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 2.3129 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4860 2.6537 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2515 3.1982 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9363 1.0172 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3250 1.3128 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
16 15 1 0
15 14 1 0
14 13 1 0
13 12 1 0
12 11 1 0
11 10 1 0
10 23 2 0
23 5 1 0
5 4 1 0
4 3 2 0
3 2 1 0
2 1 2 0
2 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 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
37 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
33 46 1 0
46 47 2 0
47 48 1 0
47 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 57 1 0
56 58 1 0
58 59 2 0
28 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
12 21 1 0
21 22 1 0
21 19 1 0
19 20 1 0
19 17 1 0
17 18 1 0
17 14 1 0
8 10 1 0
64 26 1 0
52 30 1 0
59 53 1 0
50 32 1 0
44 35 1 0
16 75 1 0
15 73 1 0
15 74 1 0
14 72 1 1
12 71 1 1
23 82 1 0
4 67 1 0
3 66 1 0
25 83 1 0
25 84 1 0
26 85 1 6
28 86 1 6
31 87 1 0
35 88 1 1
37 89 1 1
38 90 1 0
38 91 1 0
39 92 1 0
40 93 1 1
41 94 1 0
42 95 1 6
43 96 1 0
44 97 1 6
45 98 1 0
46 99 1 0
48100 1 0
49101 1 0
54102 1 0
55103 1 0
57104 1 0
58105 1 0
59106 1 0
60107 1 6
61108 1 0
62109 1 6
63110 1 0
64111 1 1
65112 1 0
6 68 1 0
7 69 1 0
9 70 1 0
21 80 1 6
22 81 1 0
19 78 1 1
20 79 1 0
17 76 1 6
18 77 1 0
M CHG 1 51 1
M END
3D SDF for NP0054526 (Pelargonidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside)
Mrv1652304282202512D
65 71 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 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
2.8579 -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 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 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
6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -9.9000 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 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
-0.7145 -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
-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 C 0 0 2 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
-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
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
31 30 1 6 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
31 36 1 0 0 0 0
35 37 1 6 0 0 0
37 38 1 0 0 0 0
34 39 1 1 0 0 0
33 40 1 6 0 0 0
32 41 1 1 0 0 0
27 42 1 0 0 0 0
15 43 1 1 0 0 0
14 44 1 6 0 0 0
13 45 1 6 0 0 0
8 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
46 51 1 0 0 0 0
49 52 1 0 0 0 0
3 53 1 0 0 0 0
54 53 1 1 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
54 59 1 0 0 0 0
58 60 1 1 0 0 0
60 61 1 0 0 0 0
57 62 1 6 0 0 0
56 63 1 1 0 0 0
55 64 1 6 0 0 0
1 65 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054526
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(\C=C\C(=O)OC[C@H]3O[C@@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C=C4)[C@@H](O)[C@@H](O)[C@@H]3O)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C42H46O23/c43-13-26-30(49)33(52)36(55)40(63-26)60-23-11-19(46)10-22-20(23)12-25(39(59-22)17-3-5-18(45)6-4-17)62-42-38(57)35(54)32(51)28(65-42)15-58-29(48)8-2-16-1-7-21(47)24(9-16)61-41-37(56)34(53)31(50)27(14-44)64-41/h1-12,26-28,30-38,40-44,49-57H,13-15H2,(H2-,45,46,47,48)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,38+,40-,41-,42-/m1/s1
> <INCHI_KEY>
HTLUCIJWECOOTO-AXCMTQDSSA-O
> <FORMULA>
C42H47O23
> <MOLECULAR_WEIGHT>
919.814
> <EXACT_MASS>
919.250264194
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
112
> <JCHEM_AVERAGE_POLARIZABILITY>
88.05894487890004
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
0.99
> <JCHEM_LOGP>
-1.5259000000000038
> <ALOGPS_LOGS>
-3.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.35102316429592
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.65961984413063
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789477956099885
> <JCHEM_POLAR_SURFACE_AREA>
378.0400000000001
> <JCHEM_REFRACTIVITY>
222.09490000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.44e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0054526 (Pelargonidin 3-[6-(3-glucosylcaffeyl)glucoside]-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 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 O UNK 0 10.669 -9.240 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 9.336 -11.550 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 10.669 -12.320 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.669 -13.860 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 12.003 -14.630 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 12.003 -16.170 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 10.669 -16.940 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 9.336 -16.170 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 9.336 -14.630 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 8.002 -16.940 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 8.002 -18.480 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.668 -19.250 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 6.668 -20.790 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 8.002 -21.560 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 9.336 -20.790 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 9.336 -19.250 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 10.669 -21.560 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 10.669 -23.100 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 8.002 -23.100 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 5.335 -21.560 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 5.335 -18.480 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 10.669 -18.480 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 2.667 -7.700 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 0.000 -7.700 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 65 CONECT 2 1 3 CONECT 3 2 4 53 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 46 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 45 CONECT 14 13 15 44 CONECT 15 14 16 43 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 CONECT 27 26 28 42 CONECT 28 27 29 30 CONECT 29 28 24 CONECT 30 28 31 CONECT 31 30 32 36 CONECT 32 31 33 41 CONECT 33 32 34 40 CONECT 34 33 35 39 CONECT 35 34 36 37 CONECT 36 35 31 CONECT 37 35 38 CONECT 38 37 CONECT 39 34 CONECT 40 33 CONECT 41 32 CONECT 42 27 CONECT 43 15 CONECT 44 14 CONECT 45 13 CONECT 46 8 47 51 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 52 CONECT 50 49 51 CONECT 51 50 46 CONECT 52 49 CONECT 53 3 54 CONECT 54 53 55 59 CONECT 55 54 56 64 CONECT 56 55 57 63 CONECT 57 56 58 62 CONECT 58 57 59 60 CONECT 59 58 54 CONECT 60 58 61 CONECT 61 60 CONECT 62 57 CONECT 63 56 CONECT 64 55 CONECT 65 1 MASTER 0 0 0 0 0 0 0 0 65 0 142 0 END SMILES for NP0054526 (Pelargonidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside)OC[C@H]1O[C@@H](OC2=CC(\C=C\C(=O)OC[C@H]3O[C@@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C=C4)[C@@H](O)[C@@H](O)[C@@H]3O)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI for NP0054526 (Pelargonidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside)InChI=1S/C42H46O23/c43-13-26-30(49)33(52)36(55)40(63-26)60-23-11-19(46)10-22-20(23)12-25(39(59-22)17-3-5-18(45)6-4-17)62-42-38(57)35(54)32(51)28(65-42)15-58-29(48)8-2-16-1-7-21(47)24(9-16)61-41-37(56)34(53)31(50)27(14-44)64-41/h1-12,26-28,30-38,40-44,49-57H,13-15H2,(H2-,45,46,47,48)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,38+,40-,41-,42-/m1/s1 3D Structure for NP0054526 (Pelargonidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C42H47O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 919.8140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 919.25026 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@H]1O[C@@H](OC2=CC(\C=C\C(=O)OC[C@H]3O[C@@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C=C4)[C@@H](O)[C@@H](O)[C@@H]3O)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C42H46O23/c43-13-26-30(49)33(52)36(55)40(63-26)60-23-11-19(46)10-22-20(23)12-25(39(59-22)17-3-5-18(45)6-4-17)62-42-38(57)35(54)32(51)28(65-42)15-58-29(48)8-2-16-1-7-21(47)24(9-16)61-41-37(56)34(53)31(50)27(14-44)64-41/h1-12,26-28,30-38,40-44,49-57H,13-15H2,(H2-,45,46,47,48)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,38+,40-,41-,42-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HTLUCIJWECOOTO-AXCMTQDSSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
