Showing NP-Card for Delphinidin 3-O-rutinoside-7,3'-di-O-(6-O-p-coumaroyl-beta-D-glucopyranoside) (NP0060954)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 05:54:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 05:54:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0060954 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Delphinidin 3-O-rutinoside-7,3'-di-O-(6-O-p-coumaroyl-beta-D-glucopyranoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Delphinidin 3-O-rutinoside-7,3'-di-O-(6-O-p-coumaroyl-beta-D-glucopyranoside) is found in Ceanothus papillosus. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0060954 (Delphinidin 3-O-rutinoside-7,3'-di-O-(6-O-p-coumaroyl-beta-D-glucopyranoside))
Mrv1652304282207542D
87 95 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 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
0.7145 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 1 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
-1.4289 -4.9500 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 -7.4250 0.0000 O 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
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
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
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
0.0000 -2.4750 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
-2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 O 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 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 1.2375 0.0000 C 0 0 0 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
-5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -1.6500 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
-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 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
20 19 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
20 25 1 0 0 0 0
24 26 1 6 0 0 0
23 27 1 1 0 0 0
22 28 1 6 0 0 0
21 29 1 1 0 0 0
15 30 1 6 0 0 0
14 31 1 1 0 0 0
13 32 1 6 0 0 0
8 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
33 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
35 41 1 0 0 0 0
42 41 1 1 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
42 47 1 0 0 0 0
46 48 1 1 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 2 0 0 0 0
53 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
54 59 1 0 0 0 0
57 60 1 0 0 0 0
45 61 1 6 0 0 0
44 62 1 1 0 0 0
43 63 1 1 0 0 0
3 64 1 0 0 0 0
1 65 1 0 0 0 0
66 65 1 1 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
66 71 1 0 0 0 0
70 72 1 6 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
78 83 1 0 0 0 0
81 84 1 0 0 0 0
69 85 1 6 0 0 0
68 86 1 1 0 0 0
67 87 1 6 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0060954 (Delphinidin 3-O-rutinoside-7,3'-di-O-(6-O-p-coumaroyl-beta-D-glucopyranoside))
RDKit 3D
150158 0 0 0 0 0 0 0 0999 V2000
4.7862 -1.7265 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7064 -0.9392 -2.2135 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8431 -1.8175 -3.2923 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5016 -1.0661 -4.4741 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3059 -0.4820 -4.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3261 -0.8902 -5.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0089 -0.3002 -4.7895 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0127 -0.6536 -5.6619 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2067 -0.0746 -5.0506 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2311 -0.4035 -3.7565 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4025 -0.2829 -2.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7049 1.0063 -1.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8661 1.1611 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1482 2.4388 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2685 3.4727 -1.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2992 2.6367 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1674 1.5657 2.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3086 1.7770 3.4027 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6295 3.0314 4.0072 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4477 3.7550 4.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 4.9927 4.7109 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6501 5.8616 3.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2935 6.0912 2.6490 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1711 6.6879 2.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2893 7.1075 2.9226 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9958 6.8404 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0501 7.3990 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2069 7.5404 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7005 7.0443 -2.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5300 7.2059 -3.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5607 7.8714 -4.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 8.0008 -5.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4960 8.3838 -3.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3114 8.2151 -1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2024 4.8676 6.1481 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6093 6.1404 6.5333 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3892 3.9599 6.1669 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6448 3.5336 7.4785 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2595 2.7417 5.3252 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5493 2.2176 5.0948 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8891 0.2984 1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7288 0.0651 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4562 -1.1058 -0.3079 O 0 0 0 0 0 3 0 0 0 0 0 0
-1.2813 -1.3605 -1.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9806 -2.7260 -2.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9580 -3.1620 -3.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6773 -4.4714 -3.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6701 -4.8535 -4.9965 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4121 -5.3615 -2.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1269 -6.6916 -3.0652 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4124 -5.0044 -1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1319 -6.0110 -0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1608 -6.1701 0.9032 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9068 -5.3995 1.3951 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4080 -6.0343 2.5154 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0582 -5.0539 3.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9465 -4.2499 3.9254 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0507 -3.1794 4.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1687 -2.8302 5.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1242 -2.4058 5.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 -2.8134 4.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 -2.2278 5.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7774 -2.6863 4.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9894 -2.1283 4.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0591 -1.0589 5.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2983 -0.4941 6.1728 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8767 -0.6012 6.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6442 -1.1689 5.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2458 -7.1811 2.0781 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8565 -7.8053 3.1709 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3063 -8.1530 1.3853 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8605 -8.4579 0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0810 -7.6064 1.2327 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7113 -8.3485 0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6979 -3.6953 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1391 1.4156 -5.4026 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6892 1.6032 -6.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2821 1.9130 -5.5325 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2897 3.2478 -5.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1321 1.1542 -4.5474 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4301 1.6532 -4.6331 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6290 -0.0255 -4.6432 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5075 0.5672 -5.8708 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7087 0.9031 -3.4868 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9357 1.5779 -3.5803 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7700 0.1227 -2.1974 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5405 0.9579 -1.0945 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7942 -1.7234 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0947 -1.2789 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4950 -2.7869 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7096 -0.4367 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5879 -1.7643 -5.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3461 -2.0007 -5.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6416 -0.4934 -6.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7114 -0.8560 -3.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0474 -0.4353 -5.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8097 1.8459 -2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4627 4.4191 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5162 3.6116 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2864 3.5568 3.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7276 5.5559 4.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6568 5.3569 4.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7771 6.8329 4.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7795 6.4776 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8562 7.7809 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5792 6.5085 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2708 6.7937 -4.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1586 7.2977 -5.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3437 8.9060 -3.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0357 8.6095 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4255 4.5420 6.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8315 6.6665 6.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2617 4.5637 5.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 3.4292 7.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6672 1.9555 5.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1861 2.7625 5.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7998 -0.5236 2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1891 -2.5278 -4.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4759 -5.7811 -5.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0726 -7.4067 -2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0821 -5.6543 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5054 -6.5077 3.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5238 -5.6168 4.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7606 -4.4518 2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0529 -1.5567 5.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3097 -3.7073 4.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7237 -3.5187 3.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9314 -2.5093 4.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7286 0.2668 5.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9278 0.2353 7.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7757 -0.7142 6.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9912 -6.8151 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5774 -8.7613 3.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 -9.0889 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0510 -9.3962 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6725 -7.8368 2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 -9.2043 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6956 -3.4071 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7012 2.0741 -4.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5489 2.5948 -6.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6478 1.8977 -6.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1973 3.3742 -4.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 1.4751 -3.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5346 2.4811 -4.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5644 -0.6426 -4.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7013 1.5322 -5.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8691 1.6365 -3.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1300 2.1412 -2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7728 -0.3166 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8943 0.6145 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
31 33 1 0
33 34 2 0
21 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
17 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
44 45 1 0
45 75 2 0
75 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 2 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
65 66 1 0
65 67 1 0
67 68 2 0
55 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
51 49 2 0
49 50 1 0
49 47 1 0
47 48 1 0
47 46 2 0
9 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
4 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
84 86 1 0
86 87 1 0
86 2 1 0
80 7 1 0
44 11 1 0
46 45 1 0
42 13 1 0
73 53 1 0
39 19 1 0
68 62 1 0
34 28 1 0
1 88 1 0
1 89 1 0
1 90 1 0
2 91 1 6
4 92 1 6
6 93 1 0
6 94 1 0
7 95 1 1
9 96 1 6
12 97 1 0
15 98 1 0
16 99 1 0
19100 1 6
21101 1 1
22102 1 0
22103 1 0
26104 1 0
27105 1 0
29106 1 0
30107 1 0
32108 1 0
33109 1 0
34110 1 0
35111 1 1
36112 1 0
37113 1 6
38114 1 0
39115 1 1
40116 1 0
41117 1 0
75138 1 0
53121 1 1
55122 1 1
56123 1 0
56124 1 0
60125 1 0
61126 1 0
63127 1 0
64128 1 0
66129 1 0
67130 1 0
68131 1 0
69132 1 6
70133 1 0
71134 1 1
72135 1 0
73136 1 1
74137 1 0
50120 1 0
48119 1 0
46118 1 0
76139 1 1
77140 1 0
78141 1 6
79142 1 0
80143 1 1
81144 1 0
82145 1 6
83146 1 0
84147 1 1
85148 1 0
86149 1 1
87150 1 0
M CHG 1 43 1
M END
3D SDF for NP0060954 (Delphinidin 3-O-rutinoside-7,3'-di-O-(6-O-p-coumaroyl-beta-D-glucopyranoside))
Mrv1652304282207542D
87 95 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 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
0.7145 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 1 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
-1.4289 -4.9500 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 -7.4250 0.0000 O 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
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
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
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
0.0000 -2.4750 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
-2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 O 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 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 1.2375 0.0000 C 0 0 0 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
-5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -1.6500 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
-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 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
20 19 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
20 25 1 0 0 0 0
24 26 1 6 0 0 0
23 27 1 1 0 0 0
22 28 1 6 0 0 0
21 29 1 1 0 0 0
15 30 1 6 0 0 0
14 31 1 1 0 0 0
13 32 1 6 0 0 0
8 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
33 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
35 41 1 0 0 0 0
42 41 1 1 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
42 47 1 0 0 0 0
46 48 1 1 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 2 0 0 0 0
53 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
54 59 1 0 0 0 0
57 60 1 0 0 0 0
45 61 1 6 0 0 0
44 62 1 1 0 0 0
43 63 1 1 0 0 0
3 64 1 0 0 0 0
1 65 1 0 0 0 0
66 65 1 1 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
66 71 1 0 0 0 0
70 72 1 6 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
78 83 1 0 0 0 0
81 84 1 0 0 0 0
69 85 1 6 0 0 0
68 86 1 1 0 0 0
67 87 1 6 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0060954
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC3=CC4=C(O)C=C(O[C@@H]5O[C@@H](COC(=O)\C=C\C6=CC=C(O)C=C6)[C@@H](O)[C@H](O)[C@H]5O)C=C4[O+]=C3C3=CC(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@@H]4O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C57H62O30/c1-22-40(64)45(69)49(73)54(80-22)79-21-37-44(68)48(72)52(76)57(87-37)84-34-18-29-30(60)16-28(81-55-50(74)46(70)42(66)35(85-55)19-77-38(62)12-6-23-2-8-26(58)9-3-23)17-32(29)82-53(34)25-14-31(61)41(65)33(15-25)83-56-51(75)47(71)43(67)36(86-56)20-78-39(63)13-7-24-4-10-27(59)11-5-24/h2-18,22,35-37,40,42-52,54-57,64,66-76H,19-21H2,1H3,(H4-,58,59,60,61,62,63,65)/p+1/t22-,35-,36+,37-,40-,42+,43+,44+,45+,46-,47-,48-,49-,50+,51-,52+,54+,55+,56+,57+/m0/s1
> <INCHI_KEY>
LLCPVXQJTMFEPT-VGWVKKTRSA-O
> <FORMULA>
C57H63O30
> <MOLECULAR_WEIGHT>
1228.1
> <EXACT_MASS>
1227.339867049
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
117.32822979779473
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dihydroxy-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
2.04
> <JCHEM_LOGP>
0.5723000000000011
> <ALOGPS_LOGS>
-3.72
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.269406070985541
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.52307752107682
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540610556364717
> <JCHEM_POLAR_SURFACE_AREA>
483.4900000000002
> <JCHEM_REFRACTIVITY>
296.49399999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.42e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxy-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0060954 (Delphinidin 3-O-rutinoside-7,3'-di-O-(6-O-p-coumaroyl-beta-D-glucopyranoside))PDB for NP0060954 (Delphinidin 3-O-rutinoside-7,3'-di-O-(6-O-p-coumaroyl-beta-D-glucopyranoside))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 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.000 -12.320 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -0.000 -13.860 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 8.002 6.160 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 9.336 6.930 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 10.669 6.160 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 O UNK 0 9.336 3.850 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 12.003 3.850 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 13.337 4.620 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 14.670 3.850 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 14.670 2.310 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 16.004 4.620 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 16.004 6.160 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 17.338 6.930 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 17.338 8.470 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 18.672 9.240 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 20.005 8.470 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 20.005 6.930 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 18.672 6.160 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 21.339 9.240 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 12.003 6.930 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 9.336 8.470 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 6.668 6.930 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -5.335 0.000 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -8.002 0.000 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -8.002 1.540 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -9.336 2.310 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -9.336 3.850 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -10.669 1.540 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -10.669 0.000 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -13.337 -3.080 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -14.670 -2.310 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -14.670 -0.770 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -13.337 0.000 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -16.004 -3.080 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 CONECT 1 2 6 65 CONECT 2 1 3 CONECT 3 2 4 64 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 33 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 32 CONECT 14 13 15 31 CONECT 15 14 16 30 CONECT 16 15 17 18 CONECT 17 16 12 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 25 CONECT 21 20 22 29 CONECT 22 21 23 28 CONECT 23 22 24 27 CONECT 24 23 25 26 CONECT 25 24 20 CONECT 26 24 CONECT 27 23 CONECT 28 22 CONECT 29 21 CONECT 30 15 CONECT 31 14 CONECT 32 13 CONECT 33 8 34 38 CONECT 34 33 35 CONECT 35 34 36 41 CONECT 36 35 37 40 CONECT 37 36 38 39 CONECT 38 37 33 CONECT 39 37 CONECT 40 36 CONECT 41 35 42 CONECT 42 41 43 47 CONECT 43 42 44 63 CONECT 44 43 45 62 CONECT 45 44 46 61 CONECT 46 45 47 48 CONECT 47 46 42 CONECT 48 46 49 CONECT 49 48 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 54 CONECT 54 53 55 59 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 60 CONECT 58 57 59 CONECT 59 58 54 CONECT 60 57 CONECT 61 45 CONECT 62 44 CONECT 63 43 CONECT 64 3 CONECT 65 1 66 CONECT 66 65 67 71 CONECT 67 66 68 87 CONECT 68 67 69 86 CONECT 69 68 70 85 CONECT 70 69 71 72 CONECT 71 70 66 CONECT 72 70 73 CONECT 73 72 74 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 CONECT 77 76 78 CONECT 78 77 79 83 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 84 CONECT 82 81 83 CONECT 83 82 78 CONECT 84 81 CONECT 85 69 CONECT 86 68 CONECT 87 67 MASTER 0 0 0 0 0 0 0 0 87 0 190 0 END 3D PDB for NP0060954 (Delphinidin 3-O-rutinoside-7,3'-di-O-(6-O-p-coumaroyl-beta-D-glucopyranoside))SMILES for NP0060954 (Delphinidin 3-O-rutinoside-7,3'-di-O-(6-O-p-coumaroyl-beta-D-glucopyranoside))C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC3=CC4=C(O)C=C(O[C@@H]5O[C@@H](COC(=O)\C=C\C6=CC=C(O)C=C6)[C@@H](O)[C@H](O)[C@H]5O)C=C4[O+]=C3C3=CC(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@@H]4O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O INCHI for NP0060954 (Delphinidin 3-O-rutinoside-7,3'-di-O-(6-O-p-coumaroyl-beta-D-glucopyranoside))InChI=1S/C57H62O30/c1-22-40(64)45(69)49(73)54(80-22)79-21-37-44(68)48(72)52(76)57(87-37)84-34-18-29-30(60)16-28(81-55-50(74)46(70)42(66)35(85-55)19-77-38(62)12-6-23-2-8-26(58)9-3-23)17-32(29)82-53(34)25-14-31(61)41(65)33(15-25)83-56-51(75)47(71)43(67)36(86-56)20-78-39(63)13-7-24-4-10-27(59)11-5-24/h2-18,22,35-37,40,42-52,54-57,64,66-76H,19-21H2,1H3,(H4-,58,59,60,61,62,63,65)/p+1/t22-,35-,36+,37-,40-,42+,43+,44+,45+,46-,47-,48-,49-,50+,51-,52+,54+,55+,56+,57+/m0/s1 Structure for NP0060954 (Delphinidin 3-O-rutinoside-7,3'-di-O-(6-O-p-coumaroyl-beta-D-glucopyranoside))
3D Structure for NP0060954 (Delphinidin 3-O-rutinoside-7,3'-di-O-(6-O-p-coumaroyl-beta-D-glucopyranoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H63O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1228.1000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1227.33987 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-(3,4-dihydroxy-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-(3,4-dihydroxy-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC3=CC4=C(O)C=C(O[C@@H]5O[C@@H](COC(=O)\C=C\C6=CC=C(O)C=C6)[C@@H](O)[C@H](O)[C@H]5O)C=C4[O+]=C3C3=CC(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@@H]4O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H62O30/c1-22-40(64)45(69)49(73)54(80-22)79-21-37-44(68)48(72)52(76)57(87-37)84-34-18-29-30(60)16-28(81-55-50(74)46(70)42(66)35(85-55)19-77-38(62)12-6-23-2-8-26(58)9-3-23)17-32(29)82-53(34)25-14-31(61)41(65)33(15-25)83-56-51(75)47(71)43(67)36(86-56)20-78-39(63)13-7-24-4-10-27(59)11-5-24/h2-18,22,35-37,40,42-52,54-57,64,66-76H,19-21H2,1H3,(H4-,58,59,60,61,62,63,65)/p+1/t22-,35-,36+,37-,40-,42+,43+,44+,45+,46-,47-,48-,49-,50+,51-,52+,54+,55+,56+,57+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LLCPVXQJTMFEPT-VGWVKKTRSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
