Showing NP-Card for Allium schoenoprasum Anthocyanin-flavonol (NP0048178)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 20:52:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 20:52:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0048178 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Allium schoenoprasum Anthocyanin-flavonol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Allium schoenoprasum Anthocyanin-flavonol belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Allium schoenoprasum Anthocyanin-flavonol is a very strong basic compound (based on its pKa). Outside of the human body, allium schoenoprasum anthocyanin-flavonol has been detected, but not quantified in, onion-family vegetables. This could make allium schoenoprasum anthocyanin-flavonol a potential biomarker for the consumption of these foods. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0048178 (Allium schoenoprasum Anthocyanin-flavonol)
Mrv0541 05061308182D
92101 0 0 0 0 999 V2000
3.5724 -0.4125 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
-5.7158 -7.4250 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 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -5.3625 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
-0.7145 -1.2375 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
-7.1447 -4.9500 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
5.7158 -4.9500 0.0000 C 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
-4.2868 -2.4750 0.0000 C 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
-5.7158 -6.6000 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
-9.2881 -6.1875 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
-7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -6.6000 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
-7.8592 -6.1875 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
-6.4302 -5.3625 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
2.1434 -3.7125 0.0000 C 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
-3.5724 -1.2375 0.0000 C 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
0.7145 -1.2375 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
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -2.4750 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
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 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
5.7158 -2.4750 0.0000 C 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
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
-0.7145 2.0625 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
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 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
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 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
6.4302 -5.3625 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
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -6.1875 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
-2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 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
2.8579 -4.9500 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
1.4289 -2.4750 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
-7.1447 -2.4750 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
-1.4289 3.3000 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
-7.1447 -4.1250 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
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 O 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
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 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
4 1 1 0 0 0 0
5 2 2 0 0 0 0
6 3 2 0 0 0 0
17 1 2 0 0 0 0
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18 3 1 0 0 0 0
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19 4 2 0 0 0 0
19 5 1 0 0 0 0
20 8 2 0 0 0 0
20 9 1 0 0 0 0
21 10 2 0 0 0 0
21 11 1 0 0 0 0
22 12 2 0 0 0 0
23 6 1 0 0 0 0
24 8 1 0 0 0 0
24 22 1 0 0 0 0
25 7 1 0 0 0 0
25 23 2 0 0 0 0
26 10 1 0 0 0 0
27 9 2 0 0 0 0
27 22 1 0 0 0 0
28 11 2 0 0 0 0
29 12 1 0 0 0 0
30 14 1 0 0 0 0
31 15 1 0 0 0 0
32 16 1 0 0 0 0
33 13 1 0 0 0 0
34 13 1 0 0 0 0
35 26 2 0 0 0 0
35 28 1 0 0 0 0
36 30 1 0 0 0 0
37 31 1 0 0 0 0
38 32 1 0 0 0 0
39 35 1 0 0 0 0
40 36 1 0 0 0 0
41 38 1 0 0 0 0
42 37 1 0 0 0 0
44 43 1 0 0 0 0
45 41 1 0 0 0 0
46 40 1 0 0 0 0
47 18 1 0 0 0 0
47 29 2 0 0 0 0
48 17 1 0 0 0 0
49 39 2 0 0 0 0
49 48 1 0 0 0 0
50 43 1 0 0 0 0
51 44 1 0 0 0 0
52 42 1 0 0 0 0
53 50 1 0 0 0 0
54 45 1 0 0 0 0
55 46 1 0 0 0 0
56 51 1 0 0 0 0
57 52 1 0 0 0 0
58 14 1 0 0 0 0
59 15 1 0 0 0 0
60 19 1 0 0 0 0
61 20 1 0 0 0 0
62 23 1 0 0 0 0
63 24 2 0 0 0 0
64 25 1 0 0 0 0
65 26 1 0 0 0 0
66 33 2 0 0 0 0
67 34 2 0 0 0 0
68 36 1 0 0 0 0
69 37 1 0 0 0 0
70 38 1 0 0 0 0
71 39 1 0 0 0 0
72 40 1 0 0 0 0
73 41 1 0 0 0 0
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76 44 1 0 0 0 0
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78 46 1 0 0 0 0
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90 49 1 0 0 0 0
90 57 1 0 0 0 0
91 50 1 0 0 0 0
91 56 1 0 0 0 0
92 52 1 0 0 0 0
92 55 1 0 0 0 0
M CHG 1 84 1
M END
3D SDF for NP0048178 (Allium schoenoprasum Anthocyanin-flavonol)
Mrv0541 05061308182D
92101 0 0 0 0 999 V2000
3.5724 -0.4125 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
-5.7158 -7.4250 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 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -5.3625 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
-0.7145 -1.2375 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
-7.1447 -4.9500 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
5.7158 -4.9500 0.0000 C 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
-4.2868 -2.4750 0.0000 C 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
-5.7158 -6.6000 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
-9.2881 -6.1875 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
-7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -6.6000 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
-7.8592 -6.1875 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
-6.4302 -5.3625 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
2.1434 -3.7125 0.0000 C 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
-3.5724 -1.2375 0.0000 C 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
0.7145 -1.2375 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
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -2.4750 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
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 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
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
-0.7145 2.0625 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
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 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
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 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
6.4302 -5.3625 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
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5724 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -6.1875 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
-2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 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
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7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 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
4 1 1 0 0 0 0
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6 3 2 0 0 0 0
17 1 2 0 0 0 0
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91 50 1 0 0 0 0
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92 52 1 0 0 0 0
92 55 1 0 0 0 0
M CHG 1 84 1
M END
> <DATABASE_ID>
NP0048178
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(O)C3=C(O)C=C(OC4OC(C(O)C(O)C4OC(=O)CC(=O)OCC4OC(OC5=C(OC6=CC(O)=CC(=O)C6=C5)C5=CC(O)=C(O)C=C5)C(O)C(O)C4O)C(O)=O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C57H58O35/c58-14-30-36(68)40(72)46(78)55(86-30)92-52-42(74)37(69)31(15-59)87-57(52)90-49-39(71)35-26(65)10-21(11-28(35)84-48(49)17-1-4-19(60)5-2-17)82-56-51(44(76)43(75)50(91-56)53(79)80)89-34(67)13-33(66)81-16-32-38(70)41(73)45(77)54(88-32)85-29-12-22-24(63)8-20(61)9-27(22)83-47(29)18-3-6-23(62)25(64)7-18/h1-12,30-32,36-38,40-46,50-52,54-59,68-70,72-78H,13-16H2,(H6-,60,61,62,63,64,65,71,79,80)/p+1
> <INCHI_KEY>
YNAGDGFNQJEKFF-UHFFFAOYSA-O
> <FORMULA>
C57H59O35
> <MOLECULAR_WEIGHT>
1304.0574
> <EXACT_MASS>
1303.283688658
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
123.10746597126234
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-{[6-carboxy-3-({3-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoyl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
1.02
> <JCHEM_LOGP>
-5.461755504157875
> <ALOGPS_LOGS>
-3.24
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.385444086846637
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.38398066667378
> <JCHEM_PKA_STRONGEST_BASIC>
8.194744734993078
> <JCHEM_POLAR_SURFACE_AREA>
567.3200000000003
> <JCHEM_REFRACTIVITY>
304.0424999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.79e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-{[6-carboxy-3-({3-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoyl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0048178 (Allium schoenoprasum Anthocyanin-flavonol)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.669 -13.860 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.002 0.000 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -9.336 -14.630 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.336 -11.550 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -17.338 -10.010 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -16.004 -12.320 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -10.669 -12.320 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -17.338 -11.550 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -14.671 -10.010 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -8.002 -13.860 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -16.004 -9.240 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.002 -12.320 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -14.671 -11.550 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.335 0.000 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.667 4.620 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.001 3.850 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -12.003 -11.550 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.001 2.310 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 0.000 4.620 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 12.003 -10.010 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -18.672 -12.320 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -6.668 -14.630 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -16.004 -7.700 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -6.668 -11.550 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -2.667 6.160 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -5.335 4.620 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 0.000 6.160 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -13.337 -12.320 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 2.667 0.000 0.000 0.00 0.00 O+1 HETATM 85 O UNK 0 -10.669 -9.240 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -5.335 1.540 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -1.334 2.310 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 CONECT 1 4 17 CONECT 2 5 17 CONECT 3 6 18 CONECT 4 1 19 CONECT 5 2 19 CONECT 6 3 23 CONECT 7 18 25 CONECT 8 20 24 CONECT 9 20 27 CONECT 10 21 26 CONECT 11 21 28 CONECT 12 22 29 CONECT 13 33 34 CONECT 14 30 58 CONECT 15 31 59 CONECT 16 32 81 CONECT 17 1 2 48 CONECT 18 3 7 47 CONECT 19 4 5 60 CONECT 20 8 9 61 CONECT 21 10 11 82 CONECT 22 12 24 27 CONECT 23 6 25 62 CONECT 24 8 22 63 CONECT 25 7 23 64 CONECT 26 10 35 65 CONECT 27 9 22 83 CONECT 28 11 35 84 CONECT 29 12 47 85 CONECT 30 14 36 86 CONECT 31 15 37 87 CONECT 32 16 38 88 CONECT 33 13 66 81 CONECT 34 13 67 89 CONECT 35 26 28 39 CONECT 36 30 40 68 CONECT 37 31 42 69 CONECT 38 32 41 70 CONECT 39 35 49 71 CONECT 40 36 46 72 CONECT 41 38 45 73 CONECT 42 37 52 74 CONECT 43 44 50 75 CONECT 44 43 51 76 CONECT 45 41 54 77 CONECT 46 40 55 78 CONECT 47 18 29 83 CONECT 48 17 49 84 CONECT 49 39 48 90 CONECT 50 43 53 91 CONECT 51 44 56 89 CONECT 52 42 57 92 CONECT 53 50 79 80 CONECT 54 45 85 88 CONECT 55 46 86 92 CONECT 56 51 82 91 CONECT 57 52 87 90 CONECT 58 14 CONECT 59 15 CONECT 60 19 CONECT 61 20 CONECT 62 23 CONECT 63 24 CONECT 64 25 CONECT 65 26 CONECT 66 33 CONECT 67 34 CONECT 68 36 CONECT 69 37 CONECT 70 38 CONECT 71 39 CONECT 72 40 CONECT 73 41 CONECT 74 42 CONECT 75 43 CONECT 76 44 CONECT 77 45 CONECT 78 46 CONECT 79 53 CONECT 80 53 CONECT 81 16 33 CONECT 82 21 56 CONECT 83 27 47 CONECT 84 28 48 CONECT 85 29 54 CONECT 86 30 55 CONECT 87 31 57 CONECT 88 32 54 CONECT 89 34 51 CONECT 90 49 57 CONECT 91 50 56 CONECT 92 52 55 MASTER 0 0 0 0 0 0 0 0 92 0 202 0 END SMILES for NP0048178 (Allium schoenoprasum Anthocyanin-flavonol)OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(O)C3=C(O)C=C(OC4OC(C(O)C(O)C4OC(=O)CC(=O)OCC4OC(OC5=C(OC6=CC(O)=CC(=O)C6=C5)C5=CC(O)=C(O)C=C5)C(O)C(O)C4O)C(O)=O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O INCHI for NP0048178 (Allium schoenoprasum Anthocyanin-flavonol)InChI=1S/C57H58O35/c58-14-30-36(68)40(72)46(78)55(86-30)92-52-42(74)37(69)31(15-59)87-57(52)90-49-39(71)35-26(65)10-21(11-28(35)84-48(49)17-1-4-19(60)5-2-17)82-56-51(44(76)43(75)50(91-56)53(79)80)89-34(67)13-33(66)81-16-32-38(70)41(73)45(77)54(88-32)85-29-12-22-24(63)8-20(61)9-27(22)83-47(29)18-3-6-23(62)25(64)7-18/h1-12,30-32,36-38,40-46,50-52,54-59,68-70,72-78H,13-16H2,(H6-,60,61,62,63,64,65,71,79,80)/p+1 3D Structure for NP0048178 (Allium schoenoprasum Anthocyanin-flavonol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H59O35 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1304.0574 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1303.28369 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 7-{[6-carboxy-3-({3-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoyl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 7-{[6-carboxy-3-({3-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoyl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(O)C3=C(O)C=C(OC4OC(C(O)C(O)C4OC(=O)CC(=O)OCC4OC(OC5=C(OC6=CC(O)=CC(=O)C6=C5)C5=CC(O)=C(O)C=C5)C(O)C(O)C4O)C(O)=O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H58O35/c58-14-30-36(68)40(72)46(78)55(86-30)92-52-42(74)37(69)31(15-59)87-57(52)90-49-39(71)35-26(65)10-21(11-28(35)84-48(49)17-1-4-19(60)5-2-17)82-56-51(44(76)43(75)50(91-56)53(79)80)89-34(67)13-33(66)81-16-32-38(70)41(73)45(77)54(88-32)85-29-12-22-24(63)8-20(61)9-27(22)83-47(29)18-3-6-23(62)25(64)7-18/h1-12,30-32,36-38,40-46,50-52,54-59,68-70,72-78H,13-16H2,(H6-,60,61,62,63,64,65,71,79,80)/p+1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YNAGDGFNQJEKFF-UHFFFAOYSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Flavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Flavonoid glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Flavonoid-7-O-glucuronides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0035205 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB013851 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
