Showing NP-Card for Peonidin 3-ferulyldiglucoside-5-glucoside (NP0054599)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:54:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:54:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054599 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Peonidin 3-ferulyldiglucoside-5-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Peonidin 3-ferulyldiglucoside-5-glucoside is found in Ipomoea batatas . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054599 (Peonidin 3-ferulyldiglucoside-5-glucoside)
Mrv1652304282202542D
68 74 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
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 1 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 2 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
4.2868 2.4750 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
-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
-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
-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
15 33 1 6 0 0 0
14 34 1 1 0 0 0
13 35 1 6 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
36 41 1 0 0 0 0
40 42 1 1 0 0 0
42 43 1 0 0 0 0
39 44 1 6 0 0 0
38 45 1 1 0 0 0
37 46 1 6 0 0 0
8 47 1 0 0 0 0
47 48 2 0 0 0 0
48 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
47 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
50 55 1 0 0 0 0
3 56 1 0 0 0 0
57 56 1 6 0 0 0
57 58 1 0 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
57 62 1 0 0 0 0
61 63 1 6 0 0 0
63 64 1 0 0 0 0
60 65 1 1 0 0 0
59 66 1 6 0 0 0
58 67 1 1 0 0 0
1 68 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054599 (Peonidin 3-ferulyldiglucoside-5-glucoside)
RDKit 3D
119125 0 0 0 0 0 0 0 0999 V2000
5.6533 1.8003 7.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5594 2.2405 8.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3947 2.6752 8.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2225 2.4747 7.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9857 2.9787 8.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0788 3.1020 7.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 3.1906 6.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6984 3.3328 4.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8486 3.3623 5.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0092 3.4929 3.7260 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3743 3.8160 2.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1769 3.0005 1.5899 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5852 1.7710 1.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1019 1.4511 -0.0891 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1817 0.6840 -0.6265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9663 0.3972 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0660 -1.0071 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1885 -1.5034 -2.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3279 -2.8290 -2.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2537 -3.7094 -2.4553 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3270 -4.9841 -3.1525 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2537 -4.6466 -4.5151 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2518 -5.1433 -5.2334 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0935 -4.2232 -6.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9112 -4.7234 -7.2491 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1217 -5.2695 -4.6593 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6255 -6.5962 -4.8306 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0735 -4.9813 -3.1746 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7309 -3.6337 -3.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1635 -5.8085 -2.7099 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1235 -7.0070 -3.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4613 -3.2835 -3.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5346 -2.3522 -3.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6482 -2.8797 -4.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3598 -1.1302 -3.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2147 -0.6263 -2.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0875 0.5624 -2.1152 O 0 0 0 0 0 3 0 0 0 0 0 0
2.0322 1.1784 -1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1957 2.5811 -1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5596 3.5513 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6258 4.9290 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9171 5.3365 -1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1722 6.7187 -1.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 4.4101 -1.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0171 4.8764 -2.3225 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9752 4.0680 -2.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5419 3.0606 -1.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 0.9976 0.2523 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1821 0.3469 -0.7142 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0379 -0.6216 -0.1548 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3418 -1.8183 -0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1880 -2.9221 -0.0934 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3412 -4.1300 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6696 -3.7829 1.4183 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9527 -3.0244 -1.3878 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7048 -4.1827 -1.5245 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8164 -1.8060 -1.5017 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8861 -1.4862 -2.8842 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4011 -0.6175 -0.6867 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3937 -0.3411 0.2495 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2669 2.3078 0.6257 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6002 2.1090 0.6889 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6248 2.7610 1.9478 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1688 3.9465 2.3722 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9375 3.6581 9.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0950 3.8691 10.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2972 3.3719 9.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4992 3.5721 10.6148 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2318 1.0874 8.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5849 1.1097 6.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4653 2.5817 7.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 1.9255 7.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0843 3.0978 7.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3957 3.1839 5.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6020 4.1669 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9282 4.8557 2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2493 3.5927 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2729 2.4509 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2758 -1.6987 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3199 -5.4159 -3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5194 -6.1405 -5.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0602 -4.1880 -7.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2096 -3.2485 -6.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0355 -4.2970 -8.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8451 -4.5394 -5.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4015 -6.8266 -5.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9527 -5.2871 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3729 -3.0348 -3.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1110 -6.0142 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2174 -7.7573 -2.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6185 -4.2518 -3.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8088 -2.9156 -5.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1830 -0.3788 -3.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4896 3.2937 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9660 5.5837 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4041 7.3145 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7058 3.6213 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5536 4.5698 -3.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4700 3.2175 -3.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1946 2.3518 -2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5206 0.4752 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0340 -0.4426 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8640 -2.6935 0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9796 -4.9877 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7566 -3.4377 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4587 0.2662 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2940 -0.2195 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8928 3.0251 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0526 2.7453 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6550 1.9433 2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8753 3.7236 3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0092 4.0313 9.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0849 4.3856 11.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3560 3.1696 10.2303 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
45 46 1 0
44 47 2 0
14 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
52 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
48 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
5 65 2 0
65 66 1 0
66 67 2 0
67 68 1 0
67 3 1 0
63 12 1 0
38 16 1 0
47 39 1 0
59 50 1 0
36 18 1 0
30 21 1 0
1 69 1 0
1 70 1 0
1 71 1 0
4 72 1 0
6 73 1 0
7 74 1 0
11 75 1 0
11 76 1 0
12 77 1 6
14 78 1 6
17 79 1 0
21 80 1 6
23 81 1 6
24 82 1 0
24 83 1 0
25 84 1 0
26 85 1 6
27 86 1 0
28 87 1 1
29 88 1 0
30 89 1 1
31 90 1 0
32 91 1 0
34 92 1 0
35 93 1 0
40 94 1 0
41 95 1 0
43 96 1 0
46 97 1 0
46 98 1 0
46 99 1 0
47100 1 0
48101 1 1
50102 1 1
52103 1 1
53104 1 0
53105 1 0
54106 1 0
55107 1 6
56108 1 0
57109 1 1
58110 1 0
59111 1 6
60112 1 0
61113 1 6
62114 1 0
63115 1 1
64116 1 0
65117 1 0
66118 1 0
68119 1 0
M CHG 1 37 1
M END
3D SDF for NP0054599 (Peonidin 3-ferulyldiglucoside-5-glucoside)
Mrv1652304282202542D
68 74 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
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 1 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 2 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
4.2868 2.4750 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
-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
-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
-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
15 33 1 6 0 0 0
14 34 1 1 0 0 0
13 35 1 6 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
36 41 1 0 0 0 0
40 42 1 1 0 0 0
42 43 1 0 0 0 0
39 44 1 6 0 0 0
38 45 1 1 0 0 0
37 46 1 6 0 0 0
8 47 1 0 0 0 0
47 48 2 0 0 0 0
48 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
47 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
50 55 1 0 0 0 0
3 56 1 0 0 0 0
57 56 1 6 0 0 0
57 58 1 0 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
57 62 1 0 0 0 0
61 63 1 6 0 0 0
63 64 1 0 0 0 0
60 65 1 1 0 0 0
59 66 1 6 0 0 0
58 67 1 1 0 0 0
1 68 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054599
> <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(OC)=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=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C44H50O24/c1-59-25-9-17(3-6-21(25)48)4-8-31(50)61-16-30-34(53)37(56)41(68-43-39(58)36(55)33(52)29(15-46)66-43)44(67-30)64-27-13-20-23(62-40(27)18-5-7-22(49)26(10-18)60-2)11-19(47)12-24(20)63-42-38(57)35(54)32(51)28(14-45)65-42/h3-13,28-30,32-39,41-46,51-58H,14-16H2,1-2H3,(H2-,47,48,49,50)/p+1/t28-,29-,30-,32-,33-,34-,35+,36+,37+,38-,39-,41-,42-,43+,44-/m1/s1
> <INCHI_KEY>
YJBRZIKOXLESQY-PWXSKXFRSA-O
> <FORMULA>
C44H51O24
> <MOLECULAR_WEIGHT>
963.867
> <EXACT_MASS>
963.276478942
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
119
> <JCHEM_AVERAGE_POLARIZABILITY>
92.74704386163195
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <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-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
1.33
> <JCHEM_LOGP>
-1.2003000000000044
> <ALOGPS_LOGS>
-3.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.384545241085691
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.66122342844646
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622844118399
> <JCHEM_POLAR_SURFACE_AREA>
376.2700000000001
> <JCHEM_REFRACTIVITY>
233.30930000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.64e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0054599 (Peonidin 3-ferulyldiglucoside-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 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 9.336 -10.010 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -1.334 -10.010 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 68 CONECT 2 1 3 CONECT 3 2 4 56 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 47 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 35 CONECT 14 13 15 34 CONECT 15 14 16 33 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 32 CONECT 28 27 29 30 CONECT 29 28 24 CONECT 30 28 31 CONECT 31 30 CONECT 32 27 CONECT 33 15 CONECT 34 14 CONECT 35 13 36 CONECT 36 35 37 41 CONECT 37 36 38 46 CONECT 38 37 39 45 CONECT 39 38 40 44 CONECT 40 39 41 42 CONECT 41 40 36 CONECT 42 40 43 CONECT 43 42 CONECT 44 39 CONECT 45 38 CONECT 46 37 CONECT 47 8 48 52 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 55 CONECT 51 50 52 53 CONECT 52 51 47 CONECT 53 51 54 CONECT 54 53 CONECT 55 50 CONECT 56 3 57 CONECT 57 56 58 62 CONECT 58 57 59 67 CONECT 59 58 60 66 CONECT 60 59 61 65 CONECT 61 60 62 63 CONECT 62 61 57 CONECT 63 61 64 CONECT 64 63 CONECT 65 60 CONECT 66 59 CONECT 67 58 CONECT 68 1 MASTER 0 0 0 0 0 0 0 0 68 0 148 0 END SMILES for NP0054599 (Peonidin 3-ferulyldiglucoside-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(OC)=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=C1O INCHI for NP0054599 (Peonidin 3-ferulyldiglucoside-5-glucoside)InChI=1S/C44H50O24/c1-59-25-9-17(3-6-21(25)48)4-8-31(50)61-16-30-34(53)37(56)41(68-43-39(58)36(55)33(52)29(15-46)66-43)44(67-30)64-27-13-20-23(62-40(27)18-5-7-22(49)26(10-18)60-2)11-19(47)12-24(20)63-42-38(57)35(54)32(51)28(14-45)65-42/h3-13,28-30,32-39,41-46,51-58H,14-16H2,1-2H3,(H2-,47,48,49,50)/p+1/t28-,29-,30-,32-,33-,34-,35+,36+,37+,38-,39-,41-,42-,43+,44-/m1/s1 3D Structure for NP0054599 (Peonidin 3-ferulyldiglucoside-5-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C44H51O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 963.8670 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 963.27648 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,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-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,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(OC)=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=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H50O24/c1-59-25-9-17(3-6-21(25)48)4-8-31(50)61-16-30-34(53)37(56)41(68-43-39(58)36(55)33(52)29(15-46)66-43)44(67-30)64-27-13-20-23(62-40(27)18-5-7-22(49)26(10-18)60-2)11-19(47)12-24(20)63-42-38(57)35(54)32(51)28(14-45)65-42/h3-13,28-30,32-39,41-46,51-58H,14-16H2,1-2H3,(H2-,47,48,49,50)/p+1/t28-,29-,30-,32-,33-,34-,35+,36+,37+,38-,39-,41-,42-,43+,44-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YJBRZIKOXLESQY-PWXSKXFRSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
