Showing NP-Card for Petunidin 3-(6''-p-coumarylglucoside)-5-(6'''-malonylglucoside) (NP0054615)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:54:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:54:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054615 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Petunidin 3-(6''-p-coumarylglucoside)-5-(6'''-malonylglucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Petunidin 3-(6''-p-coumarylglucoside)-5-(6'''-malonylglucoside) is found in Hyacinthus orientalis. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054615 (Petunidin 3-(6''-p-coumarylglucoside)-5-(6'''-malonylglucoside))
Mrv1652304282202542D
62 67 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 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
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
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 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 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
0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.9000 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
2.8579 2.4750 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
5.0013 -0.4125 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 2 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
-5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
4 10 1 0 0 0 0
9 11 1 0 0 0 0
12 11 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
16 18 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
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26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
24 29 1 0 0 0 0
27 30 1 0 0 0 0
15 31 1 1 0 0 0
14 32 1 6 0 0 0
13 33 1 6 0 0 0
8 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
37 38 1 0 0 0 0
38 39 2 0 0 0 0
34 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
37 42 1 0 0 0 0
36 43 1 0 0 0 0
3 44 1 0 0 0 0
45 44 1 1 0 0 0
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46 47 1 0 0 0 0
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51 52 1 0 0 0 0
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53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
48 59 1 1 0 0 0
47 60 1 1 0 0 0
46 61 1 6 0 0 0
1 62 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054615 (Petunidin 3-(6''-p-coumarylglucoside)-5-(6'''-malonylglucoside))
RDKit 3D
103108 0 0 0 0 0 0 0 0999 V2000
4.0069 -5.1411 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4349 -6.4330 0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0589 -6.5072 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2397 -5.3706 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1029 -5.4012 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9753 -4.2332 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2952 -4.4281 -0.3130 O 0 0 0 0 0 3 0 0 0 0 0 0
-3.1690 -3.4643 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5285 -3.7855 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4905 -2.8076 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8460 -3.0887 -0.5553 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1415 -1.4703 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8114 -1.1213 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3920 0.1895 -0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3228 1.2512 -0.2107 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2687 1.0700 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9491 2.2921 0.9047 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5712 2.3204 2.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3024 3.5206 2.4948 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6980 4.7661 2.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4874 4.9015 2.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5974 5.9328 2.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8871 7.2210 2.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6577 7.2140 2.3408 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9911 2.2658 -0.2018 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8810 1.2302 0.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3859 1.9277 -1.5229 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.9630 1.5142 -1.5185 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.5681 -2.9177 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7452 -2.6551 -0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3886 -1.4174 0.0325 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3162 -1.3494 -0.9696 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2771 -0.4071 -0.8248 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2141 -0.3417 -2.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2129 0.6275 -1.7204 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2376 0.9606 -2.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2647 0.3513 -3.7069 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2757 1.9510 -2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3004 2.6044 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3026 3.6047 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2512 4.2427 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1618 5.1839 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2048 5.5273 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1381 6.4836 0.4520 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2719 4.8979 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3408 3.9460 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1331 -0.7163 0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6994 -1.9769 0.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2243 -0.5717 1.5795 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0323 0.7844 1.7841 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9393 -1.2771 1.4409 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9539 -0.7188 2.2639 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6801 -6.6777 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0594 -7.8244 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5596 -9.0808 -0.4908 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4245 -7.7200 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1980 -8.8845 -0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0719 -5.3359 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9309 -4.5157 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5158 -4.6609 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7720 -4.4593 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7977 -4.8358 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2568 -3.1582 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9066 -0.7112 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7089 2.1512 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2232 3.1118 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7077 2.3120 3.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2522 1.4836 2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4406 5.8539 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0342 5.7664 3.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7628 9.0146 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5375 3.2221 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4080 0.9690 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5074 2.8585 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6862 0.3532 -2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6855 -0.5537 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8837 0.6265 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7437 -1.2972 -2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.0453 2.1472 -3.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5169 2.3882 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4462 3.9942 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0995 5.6729 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8941 6.7105 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1013 5.1748 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4628 3.5032 -2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9166 0.0907 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5358 -1.9957 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7712 -0.9625 2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1192 1.0522 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 -2.3185 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4129 -0.2106 2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 -6.7033 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5621 -9.0736 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2006 -8.8470 -0.0882 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 58 2 0
58 59 1 0
59 60 1 0
59 61 2 0
61 62 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
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 25 1 0
23 24 2 0
17 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
13 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 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 2 0
38 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
61 3 1 0
34 6 1 0
56 36 1 0
32 8 1 0
51 45 1 0
30 15 1 0
1 63 1 0
1 64 1 0
1 65 1 0
4 66 1 0
58101 1 0
60102 1 0
62103 1 0
9 67 1 0
11 68 1 0
12 69 1 0
15 70 1 1
17 71 1 6
18 72 1 0
18 73 1 0
22 74 1 0
22 75 1 0
25 76 1 0
26 77 1 6
27 78 1 0
28 79 1 6
29 80 1 0
30 81 1 6
31 82 1 0
33 83 1 0
36 84 1 6
38 85 1 1
39 86 1 0
39 87 1 0
43 88 1 0
44 89 1 0
46 90 1 0
47 91 1 0
49 92 1 0
50 93 1 0
51 94 1 0
52 95 1 1
53 96 1 0
54 97 1 1
55 98 1 0
56 99 1 1
57100 1 0
M CHG 1 7 1
M END
3D SDF for NP0054615 (Petunidin 3-(6''-p-coumarylglucoside)-5-(6'''-malonylglucoside))
Mrv1652304282202542D
62 67 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 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
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
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 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 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
0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.9000 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
2.8579 2.4750 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
5.0013 -0.4125 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 2 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
-5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
4 10 1 0 0 0 0
9 11 1 0 0 0 0
12 11 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
16 18 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
24 29 1 0 0 0 0
27 30 1 0 0 0 0
15 31 1 1 0 0 0
14 32 1 6 0 0 0
13 33 1 6 0 0 0
8 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
37 38 1 0 0 0 0
38 39 2 0 0 0 0
34 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
37 42 1 0 0 0 0
36 43 1 0 0 0 0
3 44 1 0 0 0 0
45 44 1 1 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
49 50 1 0 0 0 0
45 50 1 0 0 0 0
49 51 1 1 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
48 59 1 1 0 0 0
47 60 1 1 0 0 0
46 61 1 6 0 0 0
1 62 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054615
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC(=CC(O)=C1O)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C40H40O22/c1-55-24-9-17(8-21(43)31(24)48)38-25(60-40-37(54)35(52)32(49)26(62-40)14-56-29(46)7-4-16-2-5-18(41)6-3-16)12-20-22(58-38)10-19(42)11-23(20)59-39-36(53)34(51)33(50)27(61-39)15-57-30(47)13-28(44)45/h2-12,26-27,32-37,39-40,49-54H,13-15H2,1H3,(H4-,41,42,43,44,45,46,48)/p+1/t26-,27-,32+,33+,34+,35-,36-,37-,39-,40-/m1/s1
> <INCHI_KEY>
ZCJAIHSCFUFLJV-ADPCIYCKSA-O
> <FORMULA>
C40H41O22
> <MOLECULAR_WEIGHT>
873.745
> <EXACT_MASS>
873.20839938
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
103
> <JCHEM_AVERAGE_POLARIZABILITY>
82.13337935754964
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-{[(2S,3R,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-{[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
2.47
> <JCHEM_LOGP>
1.1731999999999976
> <ALOGPS_LOGS>
-3.77
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.662622887363528
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3240709062161478
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789696957946827
> <JCHEM_POLAR_SURFACE_AREA>
351.49
> <JCHEM_REFRACTIVITY>
211.9093000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.55e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,3R,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-{[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0054615 (Petunidin 3-(6''-p-coumarylglucoside)-5-(6'''-malonylglucoside))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 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 2.667 -18.480 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 5.335 4.620 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -12.003 -5.390 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -0.000 -7.700 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 62 CONECT 2 1 3 CONECT 3 2 4 44 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 34 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 33 CONECT 14 13 15 32 CONECT 15 14 16 31 CONECT 16 15 17 18 CONECT 17 16 12 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 CONECT 24 23 25 29 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 30 CONECT 28 27 29 CONECT 29 28 24 CONECT 30 27 CONECT 31 15 CONECT 32 14 CONECT 33 13 CONECT 34 8 35 39 CONECT 35 34 36 CONECT 36 35 37 43 CONECT 37 36 38 42 CONECT 38 37 39 40 CONECT 39 38 34 CONECT 40 38 41 CONECT 41 40 CONECT 42 37 CONECT 43 36 CONECT 44 3 45 CONECT 45 44 46 50 CONECT 46 45 47 61 CONECT 47 46 48 60 CONECT 48 47 49 59 CONECT 49 48 50 51 CONECT 50 49 45 CONECT 51 49 52 CONECT 52 51 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 CONECT 59 48 CONECT 60 47 CONECT 61 46 CONECT 62 1 MASTER 0 0 0 0 0 0 0 0 62 0 134 0 END SMILES for NP0054615 (Petunidin 3-(6''-p-coumarylglucoside)-5-(6'''-malonylglucoside))COC1=CC(=CC(O)=C1O)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O INCHI for NP0054615 (Petunidin 3-(6''-p-coumarylglucoside)-5-(6'''-malonylglucoside))InChI=1S/C40H40O22/c1-55-24-9-17(8-21(43)31(24)48)38-25(60-40-37(54)35(52)32(49)26(62-40)14-56-29(46)7-4-16-2-5-18(41)6-3-16)12-20-22(58-38)10-19(42)11-23(20)59-39-36(53)34(51)33(50)27(61-39)15-57-30(47)13-28(44)45/h2-12,26-27,32-37,39-40,49-54H,13-15H2,1H3,(H4-,41,42,43,44,45,46,48)/p+1/t26-,27-,32+,33+,34+,35-,36-,37-,39-,40-/m1/s1 3D Structure for NP0054615 (Petunidin 3-(6''-p-coumarylglucoside)-5-(6'''-malonylglucoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C40H41O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 873.7450 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 873.20840 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-{[(2S,3R,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-{[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-{[(2S,3R,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-{[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(=CC(O)=C1O)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C40H40O22/c1-55-24-9-17(8-21(43)31(24)48)38-25(60-40-37(54)35(52)32(49)26(62-40)14-56-29(46)7-4-16-2-5-18(41)6-3-16)12-20-22(58-38)10-19(42)11-23(20)59-39-36(53)34(51)33(50)27(61-39)15-57-30(47)13-28(44)45/h2-12,26-27,32-37,39-40,49-54H,13-15H2,1H3,(H4-,41,42,43,44,45,46,48)/p+1/t26-,27-,32+,33+,34+,35-,36-,37-,39-,40-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZCJAIHSCFUFLJV-ADPCIYCKSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
