Showing NP-Card for Pelargonidin 3-[6'''-(3-glucosylcaffeyl)sophoroside]-5-glucoside (NP0054545)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:52:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:52:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054545 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pelargonidin 3-[6'''-(3-glucosylcaffeyl)sophoroside]-5-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pelargonidin 3-[6'''-(3-glucosylcaffeyl)sophoroside]-5-glucoside is found in Ipomoea nil . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054545 (Pelargonidin 3-[6'''-(3-glucosylcaffeyl)sophoroside]-5-glucoside)
Mrv1652304282202522D
76 83 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
0.7145 -3.7125 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
6.4302 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1460 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8605 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8605 -7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1460 -7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4315 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -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
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 1 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 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
15 20 1 6 0 0 0
14 21 1 1 0 0 0
13 22 1 6 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
23 28 1 0 0 0 0
27 29 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 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
38 39 1 0 0 0 0
39 40 2 0 0 0 0
35 40 1 0 0 0 0
38 41 1 0 0 0 0
37 42 1 0 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
47 49 1 1 0 0 0
49 50 1 0 0 0 0
46 51 1 6 0 0 0
45 52 1 1 0 0 0
44 53 1 1 0 0 0
26 54 1 6 0 0 0
25 55 1 1 0 0 0
24 56 1 6 0 0 0
8 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
57 62 1 0 0 0 0
60 63 1 0 0 0 0
3 64 1 0 0 0 0
65 64 1 1 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
65 70 1 0 0 0 0
69 71 1 6 0 0 0
71 72 1 0 0 0 0
68 73 1 6 0 0 0
67 74 1 1 0 0 0
66 75 1 6 0 0 0
1 76 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054545 (Pelargonidin 3-[6'''-(3-glucosylcaffeyl)sophoroside]-5-glucoside)
RDKit 3D
133140 0 0 0 0 0 0 0 0999 V2000
3.9359 0.9384 -0.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1083 -0.1292 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3980 -0.7426 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5568 -0.3179 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8357 -1.0080 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8623 -2.1738 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0459 -2.8964 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2025 -2.4201 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3780 -3.1032 0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2242 -1.2290 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4196 -0.8389 -1.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8465 0.3023 -1.7994 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3361 0.3191 -3.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8392 1.5409 -3.6371 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9267 2.1739 -4.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5090 3.3756 -5.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2024 1.1723 -4.2000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8767 2.2780 -4.6889 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9953 0.5338 -3.1060 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3103 -0.7789 -3.5336 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3185 0.4667 -1.7709 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9703 -0.5467 -1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0163 -0.5689 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 -0.6886 0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6496 -0.3133 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8602 -1.2080 0.9794 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5008 -1.2014 0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9705 -1.5576 2.1700 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3748 -1.5880 2.2268 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9416 -0.5412 2.9427 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9976 0.0849 2.1447 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9034 1.4887 2.0566 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6372 2.2532 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5665 1.5894 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3279 2.3695 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2579 1.7086 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3312 0.3447 -1.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2523 -0.4338 -1.8900 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9395 -1.2966 -1.1107 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2391 -2.5566 -1.4557 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7094 -2.8172 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9838 -4.1402 -1.4255 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0590 -3.0382 -2.8533 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1186 -3.7543 -3.3547 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7829 -1.8426 -3.7638 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4707 -2.2963 -5.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6068 -1.1026 -3.1054 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0648 -0.2212 -3.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0189 2.4761 -2.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8566 3.8629 -2.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6679 4.5757 -3.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9352 4.4803 -1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1401 3.7346 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2730 4.3107 0.2581 O 0 0 0 0 0 3 0 0 0 0 0 0
-4.5076 3.6118 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5604 4.3627 1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5880 3.7822 2.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6703 4.5002 3.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7568 5.8741 3.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8378 6.5753 4.1834 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7406 6.4995 2.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6220 5.7580 1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3306 -0.2351 2.4296 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6058 -1.0776 3.4357 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0316 -0.9043 3.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9178 -1.1948 2.8710 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7482 -0.7992 4.6684 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1184 -1.7211 5.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3012 -0.8658 4.3315 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6696 0.0856 5.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5227 -2.8779 2.6191 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3996 -2.7750 4.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 -3.3826 2.1093 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6796 -4.7535 1.7412 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 -2.5957 1.0116 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7921 -2.5097 1.2969 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4081 -1.6586 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5391 0.5980 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0062 -2.6090 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0792 -3.8255 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4203 -3.9536 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3007 1.1743 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0071 2.2669 -2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7117 1.5449 -5.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9815 2.4509 -4.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9991 3.8527 -4.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0082 0.4599 -5.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8480 2.3286 -5.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9836 1.0451 -3.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1671 -1.0368 -3.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5712 1.4046 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9086 -1.4175 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0169 0.3591 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3593 -0.5385 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4834 0.7708 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0693 -0.7634 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6001 -0.7666 2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0575 0.2055 3.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9507 -0.2605 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6801 0.5227 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0203 0.2532 -2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6498 -3.3069 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9324 -2.6312 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3402 -2.1790 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5664 -4.5584 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1362 -3.6868 -2.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8523 -4.5990 -3.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6469 -1.1589 -3.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3447 -2.5580 -5.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8883 -1.8681 -2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7519 0.2942 -4.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7515 2.0406 -2.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5629 4.8963 -2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7907 5.5520 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4279 2.7072 2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9253 3.9931 3.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8804 7.5859 4.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7716 7.5955 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4039 6.2053 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5127 -2.1771 3.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2235 0.1170 4.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2712 -1.6287 4.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5015 -1.4218 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1090 0.2044 5.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4397 -2.4058 5.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8380 -1.8295 4.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6775 -0.0764 5.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3565 -3.6519 2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0076 -3.4072 4.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5009 -3.4142 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7364 -5.3233 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3004 -3.1304 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0437 -2.9722 2.1440 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 8 2 0
8 9 1 0
8 7 1 0
7 6 2 0
6 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 69 1 0
69 70 1 0
69 67 1 0
67 68 1 0
67 64 1 0
64 65 1 0
65 66 1 0
64 63 1 0
63 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
40 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
36 49 1 0
49 50 2 0
50 51 1 0
50 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
59 60 1 0
59 61 1 0
61 62 2 0
28 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
5 23 2 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
23 10 1 0
75 26 1 0
31 30 1 0
55 33 1 0
62 56 1 0
53 35 1 0
47 38 1 0
16 86 1 0
15 84 1 0
15 85 1 0
14 83 1 1
12 82 1 1
9 81 1 0
7 80 1 0
6 79 1 0
4 78 1 0
3 77 1 0
25 94 1 0
25 95 1 0
26 96 1 1
28 97 1 1
30 98 1 1
69126 1 1
70127 1 0
67124 1 1
68125 1 0
64120 1 6
65121 1 0
65122 1 0
66123 1 0
31 99 1 6
34100 1 0
38101 1 6
40102 1 1
41103 1 0
41104 1 0
42105 1 0
43106 1 1
44107 1 0
45108 1 6
46109 1 0
47110 1 1
48111 1 0
49112 1 0
51113 1 0
52114 1 0
57115 1 0
58116 1 0
60117 1 0
61118 1 0
62119 1 0
71128 1 1
72129 1 0
73130 1 1
74131 1 0
75132 1 6
76133 1 0
23 93 1 0
21 91 1 1
22 92 1 0
19 89 1 1
20 90 1 0
17 87 1 6
18 88 1 0
M CHG 1 54 1
M END
3D SDF for NP0054545 (Pelargonidin 3-[6'''-(3-glucosylcaffeyl)sophoroside]-5-glucoside)
Mrv1652304282202522D
76 83 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
0.7145 -3.7125 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
6.4302 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1460 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8605 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8605 -7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1460 -7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4315 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -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
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 1 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 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
15 20 1 6 0 0 0
14 21 1 1 0 0 0
13 22 1 6 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
23 28 1 0 0 0 0
27 29 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 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
38 39 1 0 0 0 0
39 40 2 0 0 0 0
35 40 1 0 0 0 0
38 41 1 0 0 0 0
37 42 1 0 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
47 49 1 1 0 0 0
49 50 1 0 0 0 0
46 51 1 6 0 0 0
45 52 1 1 0 0 0
44 53 1 1 0 0 0
26 54 1 6 0 0 0
25 55 1 1 0 0 0
24 56 1 6 0 0 0
8 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
57 62 1 0 0 0 0
60 63 1 0 0 0 0
3 64 1 0 0 0 0
65 64 1 1 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
65 70 1 0 0 0 0
69 71 1 6 0 0 0
71 72 1 0 0 0 0
68 73 1 6 0 0 0
67 74 1 1 0 0 0
66 75 1 6 0 0 0
1 76 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054545
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC[C@H]1O[C@@H](OC2=C(O)C=CC(\C=C\C(=O)OC[C@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]4OC4=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)=C2)[C@@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)69-24-11-20(53)10-23-21(24)12-26(43(68-23)18-3-5-19(52)6-4-18)71-48-44(39(63)34(58)29(15-51)74-48)76-47-42(66)38(62)35(59)30(75-47)16-67-31(55)8-2-17-1-7-22(54)25(9-17)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54,55)/p+1/t27-,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39-,40+,41-,42+,44+,45+,46+,47-,48+/m0/s1
> <INCHI_KEY>
HCSCLDNLPDSFBA-PATKREAKSA-O
> <FORMULA>
C48H57O28
> <MOLECULAR_WEIGHT>
1081.955
> <EXACT_MASS>
1081.303087616
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
133
> <JCHEM_AVERAGE_POLARIZABILITY>
102.84114485856213
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
0.37
> <JCHEM_LOGP>
-3.6426000000000007
> <ALOGPS_LOGS>
-2.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.351020081994408
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6596166181910545
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789477956099885
> <JCHEM_POLAR_SURFACE_AREA>
457.19000000000017
> <JCHEM_REFRACTIVITY>
254.50820000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.75e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0054545 (Pelargonidin 3-[6'''-(3-glucosylcaffeyl)sophoroside]-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 1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 12.003 -10.010 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 12.003 -11.550 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 10.669 -12.320 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 13.337 -12.320 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 14.670 -11.550 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 16.004 -12.320 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 17.338 -11.550 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 18.672 -12.320 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 18.672 -13.860 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 17.338 -14.630 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 16.004 -13.860 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 20.005 -14.630 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 20.005 -11.550 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 21.339 -12.320 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 22.673 -11.550 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 24.006 -12.320 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 24.006 -13.860 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 22.673 -14.630 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 21.339 -13.860 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 22.673 -16.170 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 24.006 -16.940 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 25.340 -14.630 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 25.340 -11.550 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 22.673 -10.010 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 0.000 -7.700 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 76 CONECT 2 1 3 CONECT 3 2 4 64 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 57 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 22 CONECT 14 13 15 21 CONECT 15 14 16 20 CONECT 16 15 17 18 CONECT 17 16 12 CONECT 18 16 19 CONECT 19 18 CONECT 20 15 CONECT 21 14 CONECT 22 13 23 CONECT 23 22 24 28 CONECT 24 23 25 56 CONECT 25 24 26 55 CONECT 26 25 27 54 CONECT 27 26 28 29 CONECT 28 27 23 CONECT 29 27 30 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 CONECT 35 34 36 40 CONECT 36 35 37 CONECT 37 36 38 42 CONECT 38 37 39 41 CONECT 39 38 40 CONECT 40 39 35 CONECT 41 38 CONECT 42 37 43 CONECT 43 42 44 48 CONECT 44 43 45 53 CONECT 45 44 46 52 CONECT 46 45 47 51 CONECT 47 46 48 49 CONECT 48 47 43 CONECT 49 47 50 CONECT 50 49 CONECT 51 46 CONECT 52 45 CONECT 53 44 CONECT 54 26 CONECT 55 25 CONECT 56 24 CONECT 57 8 58 62 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 63 CONECT 61 60 62 CONECT 62 61 57 CONECT 63 60 CONECT 64 3 65 CONECT 65 64 66 70 CONECT 66 65 67 75 CONECT 67 66 68 74 CONECT 68 67 69 73 CONECT 69 68 70 71 CONECT 70 69 65 CONECT 71 69 72 CONECT 72 71 CONECT 73 68 CONECT 74 67 CONECT 75 66 CONECT 76 1 MASTER 0 0 0 0 0 0 0 0 76 0 166 0 END SMILES for NP0054545 (Pelargonidin 3-[6'''-(3-glucosylcaffeyl)sophoroside]-5-glucoside)OC[C@H]1O[C@@H](OC2=C(O)C=CC(\C=C\C(=O)OC[C@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]4OC4=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)=C2)[C@@H](O)[C@@H](O)[C@@H]1O INCHI for NP0054545 (Pelargonidin 3-[6'''-(3-glucosylcaffeyl)sophoroside]-5-glucoside)InChI=1S/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)69-24-11-20(53)10-23-21(24)12-26(43(68-23)18-3-5-19(52)6-4-18)71-48-44(39(63)34(58)29(15-51)74-48)76-47-42(66)38(62)35(59)30(75-47)16-67-31(55)8-2-17-1-7-22(54)25(9-17)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54,55)/p+1/t27-,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39-,40+,41-,42+,44+,45+,46+,47-,48+/m0/s1 3D Structure for NP0054545 (Pelargonidin 3-[6'''-(3-glucosylcaffeyl)sophoroside]-5-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H57O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1081.9550 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1081.30309 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6S)-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-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@H]1O[C@@H](OC2=C(O)C=CC(\C=C\C(=O)OC[C@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]4OC4=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)=C2)[C@@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)69-24-11-20(53)10-23-21(24)12-26(43(68-23)18-3-5-19(52)6-4-18)71-48-44(39(63)34(58)29(15-51)74-48)76-47-42(66)38(62)35(59)30(75-47)16-67-31(55)8-2-17-1-7-22(54)25(9-17)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54,55)/p+1/t27-,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39-,40+,41-,42+,44+,45+,46+,47-,48+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HCSCLDNLPDSFBA-PATKREAKSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
