Showing NP-Card for Malvidin 3-caffeylrutinoside-5-glucoside (NP0054624)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:55:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:55:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054624 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Malvidin 3-caffeylrutinoside-5-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Malvidin 3-caffeylrutinoside-5-glucoside is found in Petunia x hybrida. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054624 (Malvidin 3-caffeylrutinoside-5-glucoside)
Mrv1652304282202552D
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
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
2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -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
9.2881 -7.8375 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
10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.0000 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
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
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 2 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 6 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
16 18 1 1 0 0 0
18 19 1 0 0 0 0
20 19 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
20 25 1 0 0 0 0
24 26 1 6 0 0 0
23 27 1 1 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
32 37 1 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
22 40 1 1 0 0 0
21 41 1 1 0 0 0
15 42 1 6 0 0 0
14 43 1 1 0 0 0
13 44 1 6 0 0 0
8 45 1 0 0 0 0
45 46 2 0 0 0 0
46 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
45 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
48 53 1 0 0 0 0
47 54 1 0 0 0 0
54 55 1 0 0 0 0
3 56 1 0 0 0 0
57 56 1 1 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 1 0 0 0
58 67 1 6 0 0 0
1 68 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054624 (Malvidin 3-caffeylrutinoside-5-glucoside)
RDKit 3D
119125 0 0 0 0 0 0 0 0999 V2000
-1.4384 6.3769 3.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3883 5.6667 2.8571 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2771 4.7982 2.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0246 3.7685 1.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9487 2.9244 1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9667 1.7628 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9099 1.8441 -0.7816 O 0 0 0 0 0 3 0 0 0 0 0 0
-5.2809 1.0205 -1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2537 1.2583 -2.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6131 0.3730 -3.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5592 0.5939 -4.5425 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9771 -0.9037 -3.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9939 -1.1857 -2.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4541 -2.5010 -2.6701 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9626 -3.2045 -1.3753 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9204 -4.5275 -1.6428 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6408 -5.2905 -0.6549 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9764 -5.0411 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4828 -5.6135 1.7385 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0954 -5.0006 -0.7308 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6131 -5.3440 -1.9784 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3073 -3.5662 -0.4487 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6165 -3.0972 -0.7399 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3122 -2.6433 -1.0540 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2176 -1.5844 -0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6444 -0.2439 -1.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6717 -0.3872 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2779 0.5600 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2645 0.2133 0.9474 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1084 0.8458 1.3637 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0330 -0.0217 1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2015 0.6327 1.3202 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2697 0.5601 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0996 -0.4662 0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9701 -0.8128 1.1830 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8757 0.2771 1.1455 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1381 0.1631 0.9479 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8698 1.2890 1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8494 -1.1231 1.4104 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9382 -1.1947 0.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2644 -1.2625 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8295 -1.3342 1.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0368 -1.2445 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3634 -1.0598 -1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7527 -0.9925 -3.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0495 -1.2344 -3.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3060 -1.1674 -4.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3292 -0.8565 -5.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6270 -0.8084 -7.2661 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9840 -0.6003 -5.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1295 -0.2983 -6.4447 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8456 -0.6948 -4.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9869 -2.3226 1.3338 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5697 -3.2648 0.4062 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5612 -2.1090 1.0003 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3401 -2.6306 -0.3346 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0295 2.1169 1.7107 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3350 2.5439 2.0955 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1765 2.1830 2.9691 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2078 3.4768 3.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0395 1.2779 2.7993 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7834 0.1710 3.6411 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2758 3.1913 1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6247 4.1694 2.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9746 4.3753 2.7973 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9349 3.5822 2.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6208 5.0335 2.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9872 6.0393 3.6401 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8255 7.3328 3.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7335 6.9196 2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7507 5.9626 4.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9833 3.6391 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7619 2.2368 -2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0612 1.4865 -4.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2506 -1.6454 -4.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3074 -2.8531 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3972 -6.3303 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8021 -3.9490 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8741 -5.4607 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3644 -6.0183 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6727 -5.6032 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5414 -5.0502 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2718 -3.4190 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9885 -2.5990 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8034 -2.1197 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1413 -1.3685 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0738 -1.3347 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8934 1.6813 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6384 0.1775 2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9202 1.5140 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7551 0.7819 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4994 -0.5977 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4894 0.2948 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7400 0.8866 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1394 1.6115 2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1420 2.0909 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2356 -1.0287 2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0707 -1.3727 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2715 -0.9321 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7994 -1.4869 -2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3152 -1.3861 -5.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8096 -0.6621 -7.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1779 -0.0593 -6.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8145 -0.4866 -3.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0032 -2.9145 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6190 -4.1535 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9520 -2.9206 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7928 -2.0153 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6876 2.7007 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6367 3.2982 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7710 1.8878 3.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4324 4.0757 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9653 1.7047 3.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3344 0.5013 4.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0456 2.5138 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7617 3.5442 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9399 4.1646 2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0602 2.6421 2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2227 6.6624 3.9439 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 63 2 0
63 64 1 0
64 65 1 0
65 66 1 0
64 67 2 0
67 68 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
17 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
13 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 2 0
39 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
32 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
67 3 1 0
28 6 1 0
61 30 1 0
26 8 1 0
55 35 1 0
24 15 1 0
52 45 1 0
1 69 1 0
1 70 1 0
1 71 1 0
4 72 1 0
63115 1 0
66116 1 0
66117 1 0
66118 1 0
68119 1 0
9 73 1 0
11 74 1 0
12 75 1 0
15 76 1 1
17 77 1 6
18 78 1 0
18 79 1 0
19 80 1 0
20 81 1 1
21 82 1 0
22 83 1 1
23 84 1 0
24 85 1 6
25 86 1 0
27 87 1 0
30 88 1 6
32 89 1 1
33 90 1 0
33 91 1 0
35 92 1 1
37 93 1 6
38 94 1 0
38 95 1 0
38 96 1 0
39 97 1 1
43 98 1 0
44 99 1 0
46100 1 0
47101 1 0
49102 1 0
51103 1 0
52104 1 0
53105 1 1
54106 1 0
55107 1 1
56108 1 0
57109 1 6
58110 1 0
59111 1 1
60112 1 0
61113 1 1
62114 1 0
M CHG 1 7 1
M END
3D SDF for NP0054624 (Malvidin 3-caffeylrutinoside-5-glucoside)
Mrv1652304282202552D
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
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
2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -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
9.2881 -7.8375 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
10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.0000 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
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
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 2 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 6 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
16 18 1 1 0 0 0
18 19 1 0 0 0 0
20 19 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
20 25 1 0 0 0 0
24 26 1 6 0 0 0
23 27 1 1 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
32 37 1 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
22 40 1 1 0 0 0
21 41 1 1 0 0 0
15 42 1 6 0 0 0
14 43 1 1 0 0 0
13 44 1 6 0 0 0
8 45 1 0 0 0 0
45 46 2 0 0 0 0
46 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
45 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
48 53 1 0 0 0 0
47 54 1 0 0 0 0
54 55 1 0 0 0 0
3 56 1 0 0 0 0
57 56 1 1 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 1 0 0 0
58 67 1 6 0 0 0
1 68 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054624
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)\C=C\C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C44H50O24/c1-16-40(68-30(49)7-5-17-4-6-21(47)22(48)8-17)36(55)39(58)42(62-16)61-15-29-33(52)35(54)38(57)44(67-29)65-27-13-20-23(63-41(27)18-9-25(59-2)31(50)26(10-18)60-3)11-19(46)12-24(20)64-43-37(56)34(53)32(51)28(14-45)66-43/h4-13,16,28-29,32-40,42-45,51-58H,14-15H2,1-3H3,(H3-,46,47,48,49,50)/p+1/t16-,28-,29-,32-,33-,34-,35+,36+,37+,38-,39-,40-,42+,43+,44+/m0/s1
> <INCHI_KEY>
PSBBHDWWCNQZTN-ZTHGEQSCSA-O
> <FORMULA>
C44H51O24
> <MOLECULAR_WEIGHT>
963.867
> <EXACT_MASS>
963.276478942
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
119
> <JCHEM_AVERAGE_POLARIZABILITY>
92.84501984289848
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3S,4R,5R,6S)-6-({[(2R,3S,4R,5R,6S)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
1.75
> <JCHEM_LOGP>
-0.3991000000000031
> <ALOGPS_LOGS>
-3.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.85695389762525
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.640922393183023
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6915458548520688
> <JCHEM_POLAR_SURFACE_AREA>
376.2700000000001
> <JCHEM_REFRACTIVITY>
233.74650000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.04e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3S,4R,5R,6S)-6-({[(2R,3S,4R,5R,6S)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0054624 (Malvidin 3-caffeylrutinoside-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 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 12.003 -11.550 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.669 -12.320 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 9.336 -11.550 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 10.669 -13.860 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 13.337 -12.320 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 13.337 -13.860 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 12.003 -14.630 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 14.670 -14.630 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 16.004 -13.860 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 17.338 -14.630 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 18.672 -13.860 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 20.005 -14.630 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 20.005 -16.170 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 18.672 -16.940 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 17.338 -16.170 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 18.672 -18.480 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 21.339 -16.940 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 13.337 -9.240 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 10.669 -7.700 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 2.667 -7.700 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 8.002 1.540 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 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 10.669 -0.000 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+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 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.667 -7.700 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 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -6.668 -5.390 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 -2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 0.000 -7.700 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 45 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 44 CONECT 14 13 15 43 CONECT 15 14 16 42 CONECT 16 15 17 18 CONECT 17 16 12 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 25 CONECT 21 20 22 41 CONECT 22 21 23 40 CONECT 23 22 24 27 CONECT 24 23 25 26 CONECT 25 24 20 CONECT 26 24 CONECT 27 23 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 37 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 39 CONECT 36 35 37 38 CONECT 37 36 32 CONECT 38 36 CONECT 39 35 CONECT 40 22 CONECT 41 21 CONECT 42 15 CONECT 43 14 CONECT 44 13 CONECT 45 8 46 50 CONECT 46 45 47 CONECT 47 46 48 54 CONECT 48 47 49 53 CONECT 49 48 50 51 CONECT 50 49 45 CONECT 51 49 52 CONECT 52 51 CONECT 53 48 CONECT 54 47 55 CONECT 55 54 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 NP0054624 (Malvidin 3-caffeylrutinoside-5-glucoside)COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)\C=C\C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI for NP0054624 (Malvidin 3-caffeylrutinoside-5-glucoside)InChI=1S/C44H50O24/c1-16-40(68-30(49)7-5-17-4-6-21(47)22(48)8-17)36(55)39(58)42(62-16)61-15-29-33(52)35(54)38(57)44(67-29)65-27-13-20-23(63-41(27)18-9-25(59-2)31(50)26(10-18)60-3)11-19(46)12-24(20)64-43-37(56)34(53)32(51)28(14-45)66-43/h4-13,16,28-29,32-40,42-45,51-58H,14-15H2,1-3H3,(H3-,46,47,48,49,50)/p+1/t16-,28-,29-,32-,33-,34-,35+,36+,37+,38-,39-,40-,42+,43+,44+/m0/s1 3D Structure for NP0054624 (Malvidin 3-caffeylrutinoside-5-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C44H51O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 963.8670 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 963.27648 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3S,4R,5R,6S)-6-({[(2R,3S,4R,5R,6S)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(2S,3S,4R,5R,6S)-6-({[(2R,3S,4R,5R,6S)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)\C=C\C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H50O24/c1-16-40(68-30(49)7-5-17-4-6-21(47)22(48)8-17)36(55)39(58)42(62-16)61-15-29-33(52)35(54)38(57)44(67-29)65-27-13-20-23(63-41(27)18-9-25(59-2)31(50)26(10-18)60-3)11-19(46)12-24(20)64-43-37(56)34(53)32(51)28(14-45)66-43/h4-13,16,28-29,32-40,42-45,51-58H,14-15H2,1-3H3,(H3-,46,47,48,49,50)/p+1/t16-,28-,29-,32-,33-,34-,35+,36+,37+,38-,39-,40-,42+,43+,44+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PSBBHDWWCNQZTN-ZTHGEQSCSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
