Showing NP-Card for Delphinidin 3,3'-di-glucoside-5-(6-caffeoylglucoside) (NP0060927)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 05:53:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 05:53:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0060927 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Delphinidin 3,3'-di-glucoside-5-(6-caffeoylglucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Delphinidin 3,3'-di-glucoside-5-(6-caffeoylglucoside) is found in Gentiana spp. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0060927 (Delphinidin 3,3'-di-glucoside-5-(6-caffeoylglucoside))
Mrv1652304282207532D
67 73 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
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 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 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 3.3000 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
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 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 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 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
-0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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
1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -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
2.8579 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -7.4250 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
15 20 1 6 0 0 0
14 21 1 1 0 0 0
13 22 1 6 0 0 0
8 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
23 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
25 31 1 0 0 0 0
32 31 1 1 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
36 37 1 0 0 0 0
32 37 1 0 0 0 0
36 38 1 1 0 0 0
38 39 1 0 0 0 0
35 40 1 6 0 0 0
34 41 1 1 0 0 0
33 42 1 6 0 0 0
3 43 1 0 0 0 0
44 43 1 6 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
48 49 1 0 0 0 0
44 49 1 0 0 0 0
48 50 1 6 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
56 61 1 0 0 0 0
59 62 1 0 0 0 0
58 63 1 0 0 0 0
47 64 1 1 0 0 0
46 65 1 6 0 0 0
45 66 1 1 0 0 0
1 67 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0060927 (Delphinidin 3,3'-di-glucoside-5-(6-caffeoylglucoside))
RDKit 3D
114120 0 0 0 0 0 0 0 0999 V2000
7.8496 -1.8616 2.7822 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8269 -0.6632 2.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0562 0.0758 2.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2234 -0.5332 2.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4562 0.1340 1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6264 -0.5856 1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8359 -0.0722 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8924 1.2715 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0983 1.8379 0.6703 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7572 2.0492 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8068 3.4028 0.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5437 1.4798 1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6239 0.0007 2.4012 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3619 -0.5302 2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0248 -1.6952 1.7601 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7744 -2.1812 1.9766 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7821 -1.7508 1.0580 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4520 -0.5016 1.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6738 0.5379 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1352 1.8041 1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3763 2.9162 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8967 4.1493 1.7601 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1103 2.8450 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4188 1.6400 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6032 1.5702 -0.1457 O 0 0 0 0 0 3 0 0 0 0 0 0
-2.1584 0.4538 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4905 0.6241 -1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9001 -0.0008 -2.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1449 0.2950 -2.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5240 -0.3579 -3.9222 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9524 1.1910 -2.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1907 1.4979 -2.6632 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5969 1.8683 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3209 2.7618 -0.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5390 3.3478 -0.3995 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3934 4.7429 -0.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5582 5.4152 -0.6301 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5961 6.5729 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5030 7.4229 0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8174 4.6427 -0.5248 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1378 4.1518 -1.8060 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8055 3.4999 0.4192 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6325 3.6979 1.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4132 3.0906 0.8535 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4118 1.7447 1.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3482 1.5384 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4901 -0.7073 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9587 -1.8426 -0.9606 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 -2.9375 -1.3925 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8877 -3.8071 -0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8545 -4.6950 -0.7752 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5092 -5.3913 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6168 -6.1102 1.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1838 -5.7030 -1.6734 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9694 -5.9626 -2.8063 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8102 -5.2459 -2.0477 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8498 -5.6026 -1.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1145 -3.5086 -3.7082 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1764 -0.6627 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3608 0.5136 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2544 -2.2561 -0.3412 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4139 -3.6345 -0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4980 -1.5209 -0.7214 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2053 -0.2142 -1.1590 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5160 -1.5109 0.3805 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5089 -2.4841 0.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9820 1.0934 1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2231 -1.5803 2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6162 -1.6525 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7497 -0.6227 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9158 1.2570 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6894 3.8403 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6734 2.0871 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6084 0.2465 2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4519 -0.9189 3.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7046 -2.5270 2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9470 -2.4650 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1538 1.8282 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3965 4.7204 1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5241 3.7139 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2811 -0.6944 -2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4157 -0.1619 -4.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6255 1.1443 -3.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1393 3.1063 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4639 5.8867 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5598 7.0724 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4269 6.1174 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5166 8.2056 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6853 5.2852 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0492 4.8116 -2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1950 2.5772 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0558 2.8180 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0893 3.7590 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4578 1.6665 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9946 2.0267 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6277 -6.5843 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6465 -3.4991 -2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3760 -3.1302 -4.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3994 -1.5456 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4460 -2.0030 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9129 -4.0584 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9446 -2.0158 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6173 0.4802 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0758 -0.5377 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9550 -2.2625 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
53 52 1 0
52 51 1 0
51 50 1 0
50 49 1 0
49 48 1 0
48 47 1 0
47 60 2 0
60 61 1 0
61 19 2 0
19 18 1 0
18 17 1 0
17 16 1 0
16 15 1 0
15 14 1 0
14 13 1 0
13 2 1 0
2 1 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 12 2 0
12 10 1 0
10 11 1 0
10 8 2 0
8 9 1 0
8 7 1 0
7 6 2 0
15 66 1 0
66 67 1 0
66 64 1 0
64 65 1 0
64 62 1 0
62 63 1 0
19 20 1 0
20 21 2 0
21 22 1 0
21 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 46 2 0
46 33 1 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 31 2 0
31 32 1 0
31 29 1 0
29 30 1 0
29 28 2 0
49 58 1 0
58 59 1 0
58 56 1 0
56 57 1 0
56 54 1 0
54 55 1 0
54 51 1 0
26 47 1 0
28 27 1 0
24 61 1 0
44 35 1 0
62 17 1 0
6 5 1 0
53101 1 0
52 99 1 0
52100 1 0
51 98 1 6
49 97 1 6
60108 1 0
17 78 1 1
15 77 1 1
14 75 1 0
14 76 1 0
3 68 1 0
4 69 1 0
12 74 1 0
11 73 1 0
9 72 1 0
7 71 1 0
6 70 1 0
66113 1 1
67114 1 0
64111 1 6
65112 1 0
62109 1 6
63110 1 0
20 79 1 0
22 80 1 0
23 81 1 0
46 96 1 0
35 85 1 6
37 86 1 6
38 87 1 0
38 88 1 0
39 89 1 0
40 90 1 1
41 91 1 0
42 92 1 6
43 93 1 0
44 94 1 1
45 95 1 0
32 84 1 0
30 83 1 0
28 82 1 0
58106 1 6
59107 1 0
56104 1 6
57105 1 0
54102 1 1
55103 1 0
M CHG 1 25 1
M END
3D SDF for NP0060927 (Delphinidin 3,3'-di-glucoside-5-(6-caffeoylglucoside))
Mrv1652304282207532D
67 73 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
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 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 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 3.3000 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
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 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 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 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
-0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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
1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -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
2.8579 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -7.4250 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
15 20 1 6 0 0 0
14 21 1 1 0 0 0
13 22 1 6 0 0 0
8 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
23 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
25 31 1 0 0 0 0
32 31 1 1 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
36 37 1 0 0 0 0
32 37 1 0 0 0 0
36 38 1 1 0 0 0
38 39 1 0 0 0 0
35 40 1 6 0 0 0
34 41 1 1 0 0 0
33 42 1 6 0 0 0
3 43 1 0 0 0 0
44 43 1 6 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
48 49 1 0 0 0 0
44 49 1 0 0 0 0
48 50 1 6 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
56 61 1 0 0 0 0
59 62 1 0 0 0 0
58 63 1 0 0 0 0
47 64 1 1 0 0 0
46 65 1 6 0 0 0
45 66 1 1 0 0 0
1 67 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0060927
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC(O)=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C42H46O25/c43-11-25-30(51)33(54)36(57)41(65-25)63-23-7-15(6-20(48)29(23)50)39-24(64-42-37(58)34(55)31(52)26(12-44)66-42)10-17-21(61-39)8-16(45)9-22(17)62-40-38(59)35(56)32(53)27(67-40)13-60-28(49)4-2-14-1-3-18(46)19(47)5-14/h1-10,25-27,30-38,40-44,51-59H,11-13H2,(H4-,45,46,47,48,49,50)/p+1/t25-,26-,27-,30-,31-,32-,33+,34+,35+,36-,37-,38-,40-,41-,42-/m1/s1
> <INCHI_KEY>
BIBNUKILYWNEFA-XQCSBWSISA-O
> <FORMULA>
C42H47O25
> <MOLECULAR_WEIGHT>
951.812
> <EXACT_MASS>
951.240093434
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
114
> <JCHEM_AVERAGE_POLARIZABILITY>
90.51784373695085
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
0.99
> <JCHEM_LOGP>
-2.094700000000004
> <ALOGPS_LOGS>
-3.05
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.281719698717447
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.659928699960448
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540790103654375
> <JCHEM_POLAR_SURFACE_AREA>
418.50000000000006
> <JCHEM_REFRACTIVITY>
226.05670000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.70e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[(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 NP0060927 (Delphinidin 3,3'-di-glucoside-5-(6-caffeoylglucoside))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 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 5.335 4.620 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4.001 3.850 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.667 4.620 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 2.667 6.160 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 4.001 6.930 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 5.335 6.160 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 4.001 8.470 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 2.667 9.240 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 1.334 6.930 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 4.001 2.310 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.334 -10.010 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 0.000 -12.320 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 0.000 -13.860 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 5.335 -16.940 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 5.335 -13.860 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 67 CONECT 2 1 3 CONECT 3 2 4 43 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 23 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 CONECT 23 8 24 28 CONECT 24 23 25 CONECT 25 24 26 31 CONECT 26 25 27 30 CONECT 27 26 28 29 CONECT 28 27 23 CONECT 29 27 CONECT 30 26 CONECT 31 25 32 CONECT 32 31 33 37 CONECT 33 32 34 42 CONECT 34 33 35 41 CONECT 35 34 36 40 CONECT 36 35 37 38 CONECT 37 36 32 CONECT 38 36 39 CONECT 39 38 CONECT 40 35 CONECT 41 34 CONECT 42 33 CONECT 43 3 44 CONECT 44 43 45 49 CONECT 45 44 46 66 CONECT 46 45 47 65 CONECT 47 46 48 64 CONECT 48 47 49 50 CONECT 49 48 44 CONECT 50 48 51 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 CONECT 55 54 56 CONECT 56 55 57 61 CONECT 57 56 58 CONECT 58 57 59 63 CONECT 59 58 60 62 CONECT 60 59 61 CONECT 61 60 56 CONECT 62 59 CONECT 63 58 CONECT 64 47 CONECT 65 46 CONECT 66 45 CONECT 67 1 MASTER 0 0 0 0 0 0 0 0 67 0 146 0 END SMILES for NP0060927 (Delphinidin 3,3'-di-glucoside-5-(6-caffeoylglucoside))OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC(O)=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O INCHI for NP0060927 (Delphinidin 3,3'-di-glucoside-5-(6-caffeoylglucoside))InChI=1S/C42H46O25/c43-11-25-30(51)33(54)36(57)41(65-25)63-23-7-15(6-20(48)29(23)50)39-24(64-42-37(58)34(55)31(52)26(12-44)66-42)10-17-21(61-39)8-16(45)9-22(17)62-40-38(59)35(56)32(53)27(67-40)13-60-28(49)4-2-14-1-3-18(46)19(47)5-14/h1-10,25-27,30-38,40-44,51-59H,11-13H2,(H4-,45,46,47,48,49,50)/p+1/t25-,26-,27-,30-,31-,32-,33+,34+,35+,36-,37-,38-,40-,41-,42-/m1/s1 3D Structure for NP0060927 (Delphinidin 3,3'-di-glucoside-5-(6-caffeoylglucoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C42H47O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 951.8120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 951.24009 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-(3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-(3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[(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 | OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC(O)=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C42H46O25/c43-11-25-30(51)33(54)36(57)41(65-25)63-23-7-15(6-20(48)29(23)50)39-24(64-42-37(58)34(55)31(52)26(12-44)66-42)10-17-21(61-39)8-16(45)9-22(17)62-40-38(59)35(56)32(53)27(67-40)13-60-28(49)4-2-14-1-3-18(46)19(47)5-14/h1-10,25-27,30-38,40-44,51-59H,11-13H2,(H4-,45,46,47,48,49,50)/p+1/t25-,26-,27-,30-,31-,32-,33+,34+,35+,36-,37-,38-,40-,41-,42-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BIBNUKILYWNEFA-XQCSBWSISA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
