Showing NP-Card for Cyanidin 3-glucoside-5,3'-di-(caffeoylglucoside) (NP0054591)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:53:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:53:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054591 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanidin 3-glucoside-5,3'-di-(caffeoylglucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanidin 3-glucoside-5,3'-di-(caffeoylglucoside) is found in Gentiana sp. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054591 (Cyanidin 3-glucoside-5,3'-di-(caffeoylglucoside))
Mrv1652304282202532D
78 85 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 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
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 1 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
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
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 1 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 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
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 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
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -4.1250 0.0000 C 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 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -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
-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 6 0 0 0
18 19 1 0 0 0 0
15 20 1 6 0 0 0
14 21 1 6 0 0 0
13 22 1 1 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
30 29 1 1 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
30 35 1 0 0 0 0
34 36 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
42 47 1 0 0 0 0
45 48 1 0 0 0 0
44 49 1 0 0 0 0
33 50 1 6 0 0 0
32 51 1 1 0 0 0
31 52 1 1 0 0 0
26 53 1 0 0 0 0
3 54 1 0 0 0 0
55 54 1 1 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
55 60 1 0 0 0 0
59 61 1 1 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
67 72 1 0 0 0 0
71 73 1 0 0 0 0
70 74 1 0 0 0 0
58 75 1 6 0 0 0
57 76 1 1 0 0 0
56 77 1 6 0 0 0
1 78 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054591 (Cyanidin 3-glucoside-5,3'-di-(caffeoylglucoside))
RDKit 3D
131138 0 0 0 0 0 0 0 0999 V2000
8.3940 0.3605 -0.7360 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3457 0.2347 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5247 1.1274 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5601 1.0362 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7629 1.8707 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8385 1.6509 1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0034 2.3772 1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1147 3.3909 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2911 4.1370 0.4184 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0604 3.6371 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2075 4.6638 -1.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8827 2.8848 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2962 -0.6925 1.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3419 -1.6310 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9754 -1.0553 1.6673 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3973 -0.3862 0.6667 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3161 -0.7981 -0.0123 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4786 -0.4584 -1.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5491 -0.0691 -2.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1934 0.0030 -1.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2610 0.3994 -2.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8543 0.5542 -2.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1334 1.1733 -3.5028 O 0 0 0 0 0 3 0 0 0 0 0 0
-1.1396 1.3997 -3.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8386 2.0473 -4.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1863 2.2789 -4.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9263 2.9165 -5.3154 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8650 1.8484 -3.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1994 1.2057 -2.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7802 0.7598 -1.0289 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0813 0.7768 -0.5920 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9391 0.6375 -1.7185 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2484 0.7402 -1.1935 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1545 -0.1037 -2.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4926 -0.0251 -1.5578 O 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0422 -0.7784 0.5230 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3196 -0.2392 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7521 -0.5311 1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1190 -0.4429 1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
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-14.7181 -0.6685 3.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4805 1.9920 0.1552 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.1943 -1.0062 1.7301 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2101 -2.0437 2.6346 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0669 -1.9774 3.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1655 -0.7689 4.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3476 -3.4138 2.0355 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4228 -4.2539 2.7036 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0496 -3.4070 0.5449 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.7216 0.7269 -4.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0505 0.6682 -4.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9653 0.2726 -3.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3196 0.1801 -3.8349 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1491 -2.3161 0.0633 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1417 -2.9425 -0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1325 -2.7362 1.4845 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0972 -4.1377 1.6195 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1565 -2.1113 2.3635 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5922 -1.6108 3.5553 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5281 1.8709 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.7541 0.8620 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8490 2.1977 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0669 3.9398 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.1965 -0.2900 2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3566 -0.3646 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0668 3.9332 -5.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1300 -2.3791 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2001 -4.4035 2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8524 -2.9211 2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1795 -0.8440 3.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
62 61 1 0
61 60 1 0
60 59 1 0
59 58 1 0
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56 55 2 0
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22 21 1 0
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13 2 1 0
2 1 2 0
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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 77 1 0
77 78 1 0
77 75 1 0
75 76 1 0
75 73 1 0
73 74 1 0
19 20 2 0
58 67 1 0
67 68 1 0
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63 64 1 0
63 60 1 0
22 56 1 0
20 21 1 0
24 54 1 0
73 17 1 0
52 31 1 0
6 5 1 0
47 40 1 0
62116 1 0
61114 1 0
61115 1 0
60113 1 1
58112 1 1
55111 1 0
31 94 1 1
33 95 1 1
34 96 1 0
34 97 1 0
38 98 1 0
39 99 1 0
41100 1 0
42101 1 0
44102 1 0
46103 1 0
47104 1 0
48105 1 6
49106 1 0
50107 1 1
51108 1 0
52109 1 1
53110 1 0
28 93 1 0
27 92 1 0
25 91 1 0
69123 1 0
70124 1 0
72125 1 0
17 89 1 1
15 88 1 1
14 86 1 0
14 87 1 0
3 79 1 0
4 80 1 0
12 85 1 0
11 84 1 0
9 83 1 0
7 82 1 0
6 81 1 0
77130 1 1
78131 1 0
75128 1 1
76129 1 0
73126 1 6
74127 1 0
20 90 1 0
67121 1 1
68122 1 0
65119 1 6
66120 1 0
63117 1 6
64118 1 0
M CHG 1 23 1
M END
3D SDF for NP0054591 (Cyanidin 3-glucoside-5,3'-di-(caffeoylglucoside))
Mrv1652304282202532D
78 85 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 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
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 1 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
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
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 1 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 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
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 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
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -4.1250 0.0000 C 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 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -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
-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 6 0 0 0
18 19 1 0 0 0 0
15 20 1 6 0 0 0
14 21 1 6 0 0 0
13 22 1 1 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
30 29 1 1 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
30 35 1 0 0 0 0
34 36 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
42 47 1 0 0 0 0
45 48 1 0 0 0 0
44 49 1 0 0 0 0
33 50 1 6 0 0 0
32 51 1 1 0 0 0
31 52 1 1 0 0 0
26 53 1 0 0 0 0
3 54 1 0 0 0 0
55 54 1 1 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
55 60 1 0 0 0 0
59 61 1 1 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
67 72 1 0 0 0 0
71 73 1 0 0 0 0
70 74 1 0 0 0 0
58 75 1 6 0 0 0
57 76 1 1 0 0 0
56 77 1 6 0 0 0
1 78 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054591
> <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=C(O)C(O)=C5)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC(O)=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/C51H52O27/c52-17-34-39(61)42(64)45(67)51(76-34)75-33-16-24-30(14-23(53)15-31(24)73-49-46(68)43(65)40(62)35(77-49)18-70-37(59)9-3-20-1-6-25(54)28(57)11-20)72-48(33)22-5-8-27(56)32(13-22)74-50-47(69)44(66)41(63)36(78-50)19-71-38(60)10-4-21-2-7-26(55)29(58)12-21/h1-16,34-36,39-47,49-52,61-69H,17-19H2,(H5-,53,54,55,56,57,58,59,60)/p+1/t34-,35+,36+,39+,40+,41+,42+,43-,44-,45-,46+,47-,49+,50+,51+/m0/s1
> <INCHI_KEY>
FRDGOYDIONPUGI-PUVSRMSLSA-O
> <FORMULA>
C51H53O27
> <MOLECULAR_WEIGHT>
1097.957
> <EXACT_MASS>
1097.276872867
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
131
> <JCHEM_AVERAGE_POLARIZABILITY>
105.41230444103128
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4-hydroxyphenyl)-7-hydroxy-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
2.24
> <JCHEM_LOGP>
1.3189999999999973
> <ALOGPS_LOGS>
-3.79
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.168688100729295
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.655694509381005
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9541362526785138
> <JCHEM_POLAR_SURFACE_AREA>
444.8000000000001
> <JCHEM_REFRACTIVITY>
267.6053
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.84e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4-hydroxyphenyl)-7-hydroxy-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0054591 (Cyanidin 3-glucoside-5,3'-di-(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 2.667 -9.240 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 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 8.002 -0.000 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 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.002 6.160 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.336 6.930 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 10.669 6.160 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.669 4.620 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 9.336 3.850 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 12.003 3.850 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 13.337 4.620 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 14.670 3.850 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 14.670 2.310 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 16.004 4.620 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 16.004 6.160 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 17.338 6.930 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 17.338 8.470 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 18.672 9.240 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 20.005 8.470 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 20.005 6.930 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 18.672 6.160 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 21.339 9.240 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 18.672 10.780 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 12.003 6.930 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 9.336 8.470 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 6.668 6.930 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.001 -6.930 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 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -13.337 -7.700 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -14.670 -6.930 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -14.670 -10.010 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 0.000 -7.700 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 78 CONECT 2 1 3 CONECT 3 2 4 54 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 CONECT 26 25 27 53 CONECT 27 26 28 29 CONECT 28 27 23 CONECT 29 27 30 CONECT 30 29 31 35 CONECT 31 30 32 52 CONECT 32 31 33 51 CONECT 33 32 34 50 CONECT 34 33 35 36 CONECT 35 34 30 CONECT 36 34 37 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 42 CONECT 42 41 43 47 CONECT 43 42 44 CONECT 44 43 45 49 CONECT 45 44 46 48 CONECT 46 45 47 CONECT 47 46 42 CONECT 48 45 CONECT 49 44 CONECT 50 33 CONECT 51 32 CONECT 52 31 CONECT 53 26 CONECT 54 3 55 CONECT 55 54 56 60 CONECT 56 55 57 77 CONECT 57 56 58 76 CONECT 58 57 59 75 CONECT 59 58 60 61 CONECT 60 59 55 CONECT 61 59 62 CONECT 62 61 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 CONECT 66 65 67 CONECT 67 66 68 72 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 74 CONECT 71 70 72 73 CONECT 72 71 67 CONECT 73 71 CONECT 74 70 CONECT 75 58 CONECT 76 57 CONECT 77 56 CONECT 78 1 MASTER 0 0 0 0 0 0 0 0 78 0 170 0 END SMILES for NP0054591 (Cyanidin 3-glucoside-5,3'-di-(caffeoylglucoside))OC[C@@H]1O[C@@H](OC2=CC3=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC(O)=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 NP0054591 (Cyanidin 3-glucoside-5,3'-di-(caffeoylglucoside))InChI=1S/C51H52O27/c52-17-34-39(61)42(64)45(67)51(76-34)75-33-16-24-30(14-23(53)15-31(24)73-49-46(68)43(65)40(62)35(77-49)18-70-37(59)9-3-20-1-6-25(54)28(57)11-20)72-48(33)22-5-8-27(56)32(13-22)74-50-47(69)44(66)41(63)36(78-50)19-71-38(60)10-4-21-2-7-26(55)29(58)12-21/h1-16,34-36,39-47,49-52,61-69H,17-19H2,(H5-,53,54,55,56,57,58,59,60)/p+1/t34-,35+,36+,39+,40+,41+,42+,43-,44-,45-,46+,47-,49+,50+,51+/m0/s1 3D Structure for NP0054591 (Cyanidin 3-glucoside-5,3'-di-(caffeoylglucoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H53O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1097.9570 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1097.27687 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4-hydroxyphenyl)-7-hydroxy-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4-hydroxyphenyl)-7-hydroxy-3-{[(2S,3S,4R,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=CC3=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC(O)=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/C51H52O27/c52-17-34-39(61)42(64)45(67)51(76-34)75-33-16-24-30(14-23(53)15-31(24)73-49-46(68)43(65)40(62)35(77-49)18-70-37(59)9-3-20-1-6-25(54)28(57)11-20)72-48(33)22-5-8-27(56)32(13-22)74-50-47(69)44(66)41(63)36(78-50)19-71-38(60)10-4-21-2-7-26(55)29(58)12-21/h1-16,34-36,39-47,49-52,61-69H,17-19H2,(H5-,53,54,55,56,57,58,59,60)/p+1/t34-,35+,36+,39+,40+,41+,42+,43-,44-,45-,46+,47-,49+,50+,51+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FRDGOYDIONPUGI-PUVSRMSLSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
