Showing NP-Card for Mongolicain A (NP0049338)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 21:10:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 21:10:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0049338 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Mongolicain A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Mongolicain A is found in Quercus mongolica and Quercus suber. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0049338 (Mongolicain A)
Mrv0541 02241214292D
85 97 0 0 0 0 999 V2000
1.7947 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3054 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5712 1.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7947 2.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7133 1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6106 1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0597 1.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5699 0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9778 -0.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5292 -1.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4873 -0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7531 -0.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9162 -1.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3859 -2.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6106 -1.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9578 -2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1420 -2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 -1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3264 -1.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0816 -2.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8567 -2.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2228 4.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6923 3.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6923 2.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4269 3.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9162 2.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8545 1.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1203 1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3859 1.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 1.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0803 2.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1420 2.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1830 3.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9171 3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8764 4.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8955 0.5302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0794 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3859 0.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7947 0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6723 -0.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4059 -3.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6307 -2.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0185 -3.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2436 -3.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5909 -3.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 -3.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1225 -2.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 -3.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3871 -2.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6726 -2.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 -1.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 -1.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0408 3.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3674 2.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2447 2.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3671 0.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2857 0.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2040 -0.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 -0.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9788 0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1013 -4.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 -3.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1630 -4.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 -4.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0605 0.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9988 1.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2835 1.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7941 0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0189 0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4479 -0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7334 -1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4479 -1.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9372 -2.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7531 -2.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7540 -4.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9174 -3.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6923 -3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 -3.8755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8955 -0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0796 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5493 -1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0796 -1.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 8 2 0 0 0 0
2 3 1 0 0 0 0
2 5 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 43 2 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 60 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 48 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 34 2 0 0 0 0
24 25 1 0 0 0 0
24 31 2 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 37 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 39 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 55 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 62 1 0 0 0 0
42 43 1 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 1 0 0 0 0
47 48 1 0 0 0 0
47 64 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 65 2 0 0 0 0
50 51 2 0 0 0 0
50 79 1 0 0 0 0
51 52 1 0 0 0 0
51 75 1 0 0 0 0
52 53 2 0 0 0 0
52 61 1 0 0 0 0
54 55 2 0 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
58 67 1 0 0 0 0
59 60 1 0 0 0 0
59 62 1 0 0 0 0
60 61 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 73 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 83 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
74 84 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
76 80 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
M END
3D SDF for NP0049338 (Mongolicain A)
Mrv0541 02241214292D
85 97 0 0 0 0 999 V2000
1.7947 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3054 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5712 1.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7947 2.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7133 1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6106 1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0597 1.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5699 0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9778 -0.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5292 -1.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4873 -0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7531 -0.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9162 -1.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3859 -2.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6106 -1.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9578 -2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1420 -2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 -1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3264 -1.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0816 -2.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8567 -2.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2228 4.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6923 3.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6923 2.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4269 3.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9162 2.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8545 1.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1203 1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3859 1.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 1.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0803 2.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1420 2.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1830 3.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9171 3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8764 4.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8955 0.5302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0794 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3859 0.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7947 0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6723 -0.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4059 -3.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6307 -2.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0185 -3.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2436 -3.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5909 -3.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 -3.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1225 -2.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 -3.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3871 -2.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6726 -2.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 -1.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 -1.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0408 3.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3674 2.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2447 2.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3671 0.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2857 0.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2040 -0.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 -0.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9788 0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1013 -4.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 -3.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1630 -4.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 -4.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0605 0.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9988 1.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2835 1.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7941 0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0189 0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4479 -0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7334 -1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4479 -1.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9372 -2.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7531 -2.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7540 -4.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9174 -3.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6923 -3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 -3.8755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8955 -0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0796 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5493 -1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0796 -1.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 8 2 0 0 0 0
2 3 1 0 0 0 0
2 5 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 43 2 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 60 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 48 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 34 2 0 0 0 0
24 25 1 0 0 0 0
24 31 2 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 37 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 39 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 55 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 62 1 0 0 0 0
42 43 1 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 1 0 0 0 0
47 48 1 0 0 0 0
47 64 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 65 2 0 0 0 0
50 51 2 0 0 0 0
50 79 1 0 0 0 0
51 52 1 0 0 0 0
51 75 1 0 0 0 0
52 53 2 0 0 0 0
52 61 1 0 0 0 0
54 55 2 0 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
58 67 1 0 0 0 0
59 60 1 0 0 0 0
59 62 1 0 0 0 0
60 61 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 73 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 83 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
74 84 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
76 80 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
M END
> <DATABASE_ID>
NP0049338
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC1CC2=C(O)C=C3OC45C(C6OC(=O)C4C(=C(O)C5=O)C4=C5C(=C(O)C(O)=C4O)C4=C(C=C(O)C(O)=C4O)C(=O)OC4COC(=O)C7=CC(O)=C(O)C(O)=C7C7=C(C=C(O)C(O)=C7O)C(=O)OC4C6OC5=O)C3=C2OC1C1=CC(O)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C55H36O30/c56-15-2-1-10(3-17(15)58)44-21(62)4-11-16(57)8-22-27(45(11)81-44)32-47-48-46-23(9-79-50(74)12-5-18(59)34(63)37(66)24(12)25-13(52(76)82-46)6-19(60)35(64)38(25)67)80-51(75)14-7-20(61)36(65)39(68)26(14)28-30(53(77)84-48)29(41(70)43(72)40(28)69)31-33(54(78)83-47)55(32,85-22)49(73)42(31)71/h1-3,5-8,21,23,32-33,44,46-48,56-72H,4,9H2
> <INCHI_KEY>
GCVPUYDXNUQSNY-UHFFFAOYSA-N
> <FORMULA>
C55H36O30
> <MOLECULAR_WEIGHT>
1176.8563
> <EXACT_MASS>
1176.129139812
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
105.91230439183364
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
45-(3,4-dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.3³⁴,⁵⁰.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵³.0³⁷,⁴⁹.0³⁹,⁴⁸.0⁴²,⁴⁷.0³⁷,⁵⁶]hexapentaconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(53),34,39,41,47-hexadecaene-4,17,22,36,52,55-hexone
> <ALOGPS_LOGP>
3.29
> <JCHEM_LOGP>
3.1478117200000013
> <ALOGPS_LOGS>
-2.56
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.322268090186634
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.571618558959857
> <JCHEM_PKA_STRONGEST_BASIC>
-4.781808507016621
> <JCHEM_POLAR_SURFACE_AREA>
510.9400000000001
> <JCHEM_REFRACTIVITY>
273.97369999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.25e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
45-(3,4-dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.3³⁴,⁵⁰.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵³.0³⁷,⁴⁹.0³⁹,⁴⁸.0⁴²,⁴⁷.0³⁷,⁵⁶]hexapentaconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(53),34,39,41,47-hexadecaene-4,17,22,36,52,55-hexone
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0049338 (Mongolicain A)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 3.350 1.447 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 2.437 2.513 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 1.066 2.513 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 3.350 5.483 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 3.198 3.731 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.873 3.503 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.711 2.056 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.797 0.609 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.559 -0.761 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 4.721 -1.980 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 8.376 -0.837 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 7.006 -1.294 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 7.310 -2.741 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.320 -3.807 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.873 -3.427 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 3.655 -4.264 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 2.132 -4.264 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 1.675 -2.589 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 0.609 -3.274 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.152 -4.340 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.599 -4.340 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 6.016 7.996 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 5.026 6.930 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 5.026 5.254 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 6.397 5.940 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 7.310 4.645 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 9.062 3.503 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 7.691 2.817 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 6.320 3.579 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.645 2.970 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 3.883 4.493 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.132 5.102 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 2.208 6.701 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 3.579 7.463 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 3.503 8.986 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 9.138 0.990 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 7.615 1.371 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 6.320 0.761 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 4.645 1.447 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 3.350 0.152 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 3.122 -1.218 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 8.224 -5.711 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 6.777 -5.254 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 5.635 -6.244 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.188 -5.711 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 2.970 -6.473 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 1.675 -5.787 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 0.229 -5.559 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.142 -6.244 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.589 -5.483 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.122 -3.884 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.361 -2.437 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -0.990 -2.817 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -0.076 6.168 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 0.686 4.797 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -0.457 3.884 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -0.990 2.513 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.685 1.066 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 0.533 0.076 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 0.381 -1.523 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.142 -1.447 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 1.827 0.533 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 2.056 -8.529 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 1.218 -7.310 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.304 -7.539 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.838 -8.986 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -1.980 0.304 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -3.427 0.533 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -3.731 2.056 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -7.996 1.904 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -7.082 0.685 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -5.635 0.685 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.569 -0.457 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.102 -1.904 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.569 -3.427 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -5.483 -4.645 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -7.006 -4.950 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 -3.274 -8.072 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -3.579 -6.549 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -5.026 -6.092 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 -6.092 -7.234 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -9.138 -0.914 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -7.615 -0.685 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -6.625 -1.904 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -7.615 -3.046 0.000 0.00 0.00 O+0 CONECT 1 2 8 CONECT 2 1 3 5 CONECT 3 2 CONECT 4 5 CONECT 5 2 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 1 7 9 CONECT 9 8 10 12 CONECT 10 9 15 CONECT 11 12 CONECT 12 9 11 13 CONECT 13 12 14 CONECT 14 13 15 43 CONECT 15 10 14 16 CONECT 16 15 17 45 CONECT 17 16 18 47 CONECT 18 17 19 60 CONECT 19 18 20 CONECT 20 19 21 48 CONECT 21 20 CONECT 22 23 CONECT 23 22 24 34 CONECT 24 23 25 31 CONECT 25 24 CONECT 26 29 CONECT 27 28 CONECT 28 27 29 37 CONECT 29 26 28 30 CONECT 30 29 31 39 CONECT 31 24 30 32 CONECT 32 31 33 55 CONECT 33 32 34 CONECT 34 23 33 35 CONECT 35 34 CONECT 36 37 CONECT 37 28 36 38 CONECT 38 37 39 CONECT 39 30 38 40 CONECT 40 39 41 62 CONECT 41 40 CONECT 42 43 CONECT 43 14 42 44 CONECT 44 43 45 CONECT 45 16 44 46 CONECT 46 45 47 CONECT 47 17 46 48 64 CONECT 48 20 47 49 CONECT 49 48 50 65 CONECT 50 49 51 79 CONECT 51 50 52 75 CONECT 52 51 53 61 CONECT 53 52 CONECT 54 55 CONECT 55 32 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 67 CONECT 59 58 60 62 CONECT 60 18 59 61 CONECT 61 52 60 CONECT 62 40 59 CONECT 63 64 CONECT 64 47 63 65 CONECT 65 49 64 66 CONECT 66 65 CONECT 67 58 68 CONECT 68 67 69 73 CONECT 69 68 CONECT 70 71 CONECT 71 70 72 83 CONECT 72 71 73 CONECT 73 68 72 74 CONECT 74 73 75 84 CONECT 75 51 74 76 CONECT 76 75 77 80 CONECT 77 76 CONECT 78 79 CONECT 79 50 78 80 CONECT 80 76 79 81 CONECT 81 80 CONECT 82 83 CONECT 83 71 82 84 CONECT 84 74 83 85 CONECT 85 84 MASTER 0 0 0 0 0 0 0 0 85 0 194 0 END SMILES for NP0049338 (Mongolicain A)OC1CC2=C(O)C=C3OC45C(C6OC(=O)C4C(=C(O)C5=O)C4=C5C(=C(O)C(O)=C4O)C4=C(C=C(O)C(O)=C4O)C(=O)OC4COC(=O)C7=CC(O)=C(O)C(O)=C7C7=C(C=C(O)C(O)=C7O)C(=O)OC4C6OC5=O)C3=C2OC1C1=CC(O)=C(O)C=C1 INCHI for NP0049338 (Mongolicain A)InChI=1S/C55H36O30/c56-15-2-1-10(3-17(15)58)44-21(62)4-11-16(57)8-22-27(45(11)81-44)32-47-48-46-23(9-79-50(74)12-5-18(59)34(63)37(66)24(12)25-13(52(76)82-46)6-19(60)35(64)38(25)67)80-51(75)14-7-20(61)36(65)39(68)26(14)28-30(53(77)84-48)29(41(70)43(72)40(28)69)31-33(54(78)83-47)55(32,85-22)49(73)42(31)71/h1-3,5-8,21,23,32-33,44,46-48,56-72H,4,9H2 3D Structure for NP0049338 (Mongolicain A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H36O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1176.8563 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1176.12914 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 45-(3,4-dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.3³⁴,⁵⁰.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵³.0³⁷,⁴⁹.0³⁹,⁴⁸.0⁴²,⁴⁷.0³⁷,⁵⁶]hexapentaconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(53),34,39,41,47-hexadecaene-4,17,22,36,52,55-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 45-(3,4-dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.3³⁴,⁵⁰.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵³.0³⁷,⁴⁹.0³⁹,⁴⁸.0⁴²,⁴⁷.0³⁷,⁵⁶]hexapentaconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(53),34,39,41,47-hexadecaene-4,17,22,36,52,55-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 115518-27-9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1CC2=C(O)C=C3OC45C(C6OC(=O)C4C(=C(O)C5=O)C4=C5C(=C(O)C(O)=C4O)C4=C(C=C(O)C(O)=C4O)C(=O)OC4COC(=O)C7=CC(O)=C(O)C(O)=C7C7=C(C=C(O)C(O)=C7O)C(=O)OC4C6OC5=O)C3=C2OC1C1=CC(O)=C(O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H36O30/c56-15-2-1-10(3-17(15)58)44-21(62)4-11-16(57)8-22-27(45(11)81-44)32-47-48-46-23(9-79-50(74)12-5-18(59)34(63)37(66)24(12)25-13(52(76)82-46)6-19(60)35(64)38(25)67)80-51(75)14-7-20(61)36(65)39(68)26(14)28-30(53(77)84-48)29(41(70)43(72)40(28)69)31-33(54(78)83-47)55(32,85-22)49(73)42(31)71/h1-3,5-8,21,23,32-33,44,46-48,56-72H,4,9H2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GCVPUYDXNUQSNY-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Complex tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Complex tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB018732 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 16132762 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
