Showing NP-Card for Fomefficinin (NP0014366)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:33:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014366 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Fomefficinin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Fomefficinin is found in Fomes and Fomitopsis officinalis. Fomefficinin was first documented in 2015 (PMID: 26123159). Based on a literature review very few articles have been published on Fomefficinin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014366 (Fomefficinin)
Mrv1652307042107013D
99104 0 0 0 0 999 V2000
0.2402 1.1900 -4.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0650 1.7806 -3.0826 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2591 1.1345 -2.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 0.5869 -1.0053 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3685 -0.4816 -1.2747 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7638 0.0304 -1.4875 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1928 0.8528 -0.3329 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2293 0.1417 0.9768 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5177 0.0490 1.5367 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2658 -0.9490 0.9765 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9446 -0.4515 -0.2256 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7219 0.9354 -0.6656 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8369 1.8276 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4676 1.6130 -0.4787 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3520 2.5732 0.7036 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8820 2.5713 1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3897 2.9168 2.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2345 2.0319 -0.1887 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4056 3.1144 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1566 1.5795 0.0153 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1642 2.6847 0.0868 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3801 2.0709 0.8161 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8810 0.9842 -0.1126 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2466 0.5045 0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7047 1.1286 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2610 0.9946 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4208 -0.9758 0.2810 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7968 -1.2566 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6724 -1.8590 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2450 -2.2039 1.9751 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0783 -2.0949 0.4171 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2762 -3.4503 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5900 -3.8653 -1.1411 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2262 -4.2828 0.3797 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6302 -1.7734 -0.7193 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4017 -1.1128 -1.2318 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8263 -0.1102 -0.2466 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4838 -0.7662 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4006 -2.0231 0.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9371 -3.2415 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4189 -4.3859 0.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2930 -2.9991 1.4697 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6710 -3.9168 2.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1182 -1.5875 2.0252 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4682 -1.0150 2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1933 0.1073 -4.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6658 1.4849 -5.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7738 1.6823 -4.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7484 2.8685 -3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0989 1.9046 -3.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4116 -1.2256 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0508 -1.0755 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3990 -0.8743 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9017 0.6326 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6271 0.6182 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8792 -0.9104 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0589 -0.5658 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7613 -1.1684 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0073 0.9428 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8305 1.5127 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6576 2.8576 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8668 1.8106 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2851 2.2971 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6652 3.6197 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9758 2.3125 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1477 3.9147 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 3.6894 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5213 2.7848 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1819 1.1305 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8149 3.5325 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5940 2.9869 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1078 1.7340 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1102 2.8759 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9172 1.4835 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9607 1.0547 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6536 0.6500 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 2.1736 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2061 1.3001 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7486 1.8108 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4431 0.1812 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2785 -1.3642 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8154 -1.8814 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3562 -1.3915 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8877 -3.9240 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4412 -2.7742 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2589 -2.0345 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6384 -1.9173 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6274 -0.5622 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4590 -0.8516 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 -0.3149 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 -1.8369 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0303 -2.9332 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0072 -3.3522 3.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5573 -4.5102 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8483 -4.5745 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5890 -1.6173 3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2149 -1.3075 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5116 0.0496 2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8771 -1.5300 3.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
4 3 1 6 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
10 9 1 1 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 6 0 0 0
18 20 1 0 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 1 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
27 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 1 0 0 0
10 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
20 4 1 0 0 0 0
37 23 1 0 0 0 0
37 4 1 0 0 0 0
14 7 1 0 0 0 0
18 7 1 0 0 0 0
44 10 1 0 0 0 0
1 46 1 0 0 0 0
1 47 1 0 0 0 0
1 48 1 0 0 0 0
2 49 1 0 0 0 0
2 50 1 0 0 0 0
5 51 1 0 0 0 0
5 52 1 0 0 0 0
6 53 1 0 0 0 0
6 54 1 0 0 0 0
8 55 1 0 0 0 0
8 56 1 0 0 0 0
11 57 1 0 0 0 0
11 58 1 0 0 0 0
12 59 1 6 0 0 0
13 60 1 0 0 0 0
13 61 1 0 0 0 0
13 62 1 0 0 0 0
14 63 1 6 0 0 0
15 64 1 0 0 0 0
15 65 1 0 0 0 0
19 66 1 0 0 0 0
19 67 1 0 0 0 0
19 68 1 0 0 0 0
20 69 1 1 0 0 0
21 70 1 0 0 0 0
21 71 1 0 0 0 0
22 72 1 0 0 0 0
22 73 1 0 0 0 0
23 74 1 6 0 0 0
25 75 1 0 0 0 0
25 76 1 0 0 0 0
25 77 1 0 0 0 0
26 78 1 0 0 0 0
26 79 1 0 0 0 0
26 80 1 0 0 0 0
27 81 1 1 0 0 0
31 82 1 0 0 0 0
31 83 1 0 0 0 0
34 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
38 89 1 0 0 0 0
38 90 1 0 0 0 0
38 91 1 0 0 0 0
42 92 1 6 0 0 0
43 93 1 0 0 0 0
43 94 1 0 0 0 0
43 95 1 0 0 0 0
44 96 1 1 0 0 0
45 97 1 0 0 0 0
45 98 1 0 0 0 0
45 99 1 0 0 0 0
M END
3D MOL for NP0014366 (Fomefficinin)
RDKit 3D
99104 0 0 0 0 0 0 0 0999 V2000
0.2402 1.1900 -4.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0650 1.7806 -3.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2591 1.1345 -2.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 0.5869 -1.0053 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3685 -0.4816 -1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7638 0.0304 -1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1928 0.8528 -0.3329 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2293 0.1417 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5177 0.0490 1.5367 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2658 -0.9490 0.9765 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9446 -0.4515 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7219 0.9354 -0.6656 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8369 1.8276 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4676 1.6130 -0.4787 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3520 2.5732 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8820 2.5713 1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3897 2.9168 2.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2345 2.0319 -0.1887 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4056 3.1144 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1566 1.5795 0.0153 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1642 2.6847 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3801 2.0709 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8810 0.9842 -0.1126 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2466 0.5045 0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7047 1.1286 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2610 0.9946 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4208 -0.9758 0.2810 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7968 -1.2566 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6724 -1.8590 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2450 -2.2039 1.9751 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0783 -2.0949 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2762 -3.4503 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5900 -3.8653 -1.1411 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2262 -4.2828 0.3797 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6302 -1.7734 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4017 -1.1128 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8263 -0.1102 -0.2466 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4838 -0.7662 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4006 -2.0231 0.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9371 -3.2415 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4189 -4.3859 0.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2930 -2.9991 1.4697 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6710 -3.9168 2.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1182 -1.5875 2.0252 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4682 -1.0150 2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1933 0.1073 -4.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6658 1.4849 -5.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7738 1.6823 -4.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7484 2.8685 -3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0989 1.9046 -3.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4116 -1.2256 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0508 -1.0755 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3990 -0.8743 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9017 0.6326 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6271 0.6182 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8792 -0.9104 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0589 -0.5658 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7613 -1.1684 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0073 0.9428 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8305 1.5127 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6576 2.8576 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8668 1.8106 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2851 2.2971 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9758 2.3125 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1819 1.1305 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8149 3.5325 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5940 2.9869 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1078 1.7340 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1102 2.8759 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9172 1.4835 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9607 1.0547 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6536 0.6500 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 2.1736 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2061 1.3001 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7486 1.8108 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4431 0.1812 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2785 -1.3642 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8154 -1.8814 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3562 -1.3915 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8877 -3.9240 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4412 -2.7742 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2589 -2.0345 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6384 -1.9173 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6274 -0.5622 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4590 -0.8516 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 -0.3149 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 -1.8369 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0303 -2.9332 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0072 -3.3522 3.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5573 -4.5102 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8483 -4.5745 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5890 -1.6173 3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2149 -1.3075 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5116 0.0496 2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8771 -1.5300 3.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 6
4 5 1 0
5 6 1 0
7 6 1 6
7 8 1 0
8 9 1 0
10 9 1 1
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 6
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 1
24 26 1 0
24 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
27 35 1 0
35 36 1 0
36 37 1 0
37 38 1 1
10 39 1 0
39 40 1 0
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40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
20 4 1 0
37 23 1 0
37 4 1 0
14 7 1 0
18 7 1 0
44 10 1 0
1 46 1 0
1 47 1 0
1 48 1 0
2 49 1 0
2 50 1 0
5 51 1 0
5 52 1 0
6 53 1 0
6 54 1 0
8 55 1 0
8 56 1 0
11 57 1 0
11 58 1 0
12 59 1 6
13 60 1 0
13 61 1 0
13 62 1 0
14 63 1 6
15 64 1 0
15 65 1 0
19 66 1 0
19 67 1 0
19 68 1 0
20 69 1 1
21 70 1 0
21 71 1 0
22 72 1 0
22 73 1 0
23 74 1 6
25 75 1 0
25 76 1 0
25 77 1 0
26 78 1 0
26 79 1 0
26 80 1 0
27 81 1 1
31 82 1 0
31 83 1 0
34 84 1 0
35 85 1 0
35 86 1 0
36 87 1 0
36 88 1 0
38 89 1 0
38 90 1 0
38 91 1 0
42 92 1 6
43 93 1 0
43 94 1 0
43 95 1 0
44 96 1 1
45 97 1 0
45 98 1 0
45 99 1 0
M END
3D SDF for NP0014366 (Fomefficinin)
Mrv1652307042107013D
99104 0 0 0 0 999 V2000
0.2402 1.1900 -4.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0650 1.7806 -3.0826 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2591 1.1345 -2.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 0.5869 -1.0053 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3685 -0.4816 -1.2747 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7638 0.0304 -1.4875 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1928 0.8528 -0.3329 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2293 0.1417 0.9768 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5177 0.0490 1.5367 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2658 -0.9490 0.9765 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9446 -0.4515 -0.2256 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7219 0.9354 -0.6656 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8369 1.8276 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4676 1.6130 -0.4787 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.4056 3.1144 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1566 1.5795 0.0153 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1642 2.6847 0.0868 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3801 2.0709 0.8161 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8810 0.9842 -0.1126 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2466 0.5045 0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7047 1.1286 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2610 0.9946 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4208 -0.9758 0.2810 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7968 -1.2566 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6724 -1.8590 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2450 -2.2039 1.9751 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0783 -2.0949 0.4171 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2762 -3.4503 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5900 -3.8653 -1.1411 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2262 -4.2828 0.3797 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6302 -1.7734 -0.7193 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4017 -1.1128 -1.2318 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8263 -0.1102 -0.2466 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4838 -0.7662 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4006 -2.0231 0.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9371 -3.2415 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2930 -2.9991 1.4697 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6710 -3.9168 2.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1182 -1.5875 2.0252 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4682 -1.0150 2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1933 0.1073 -4.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6658 1.4849 -5.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7484 2.8685 -3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0989 1.9046 -3.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2851 2.2971 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6652 3.6197 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9758 2.3125 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5213 2.7848 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1819 1.1305 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8149 3.5325 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5940 2.9869 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1078 1.7340 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1102 2.8759 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9172 1.4835 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9607 1.0547 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6536 0.6500 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 2.1736 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2061 1.3001 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7486 1.8108 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4431 0.1812 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2785 -1.3642 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8154 -1.8814 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3562 -1.3915 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8877 -3.9240 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4412 -2.7742 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2589 -2.0345 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6384 -1.9173 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6274 -0.5622 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4590 -0.8516 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 -0.3149 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 -1.8369 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0303 -2.9332 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5573 -4.5102 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8483 -4.5745 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5890 -1.6173 3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2149 -1.3075 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5116 0.0496 2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8771 -1.5300 3.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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10 9 1 1 0 0 0
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12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
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20 21 1 0 0 0 0
21 22 1 0 0 0 0
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23 24 1 0 0 0 0
24 25 1 1 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
27 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 1 0 0 0
10 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
20 4 1 0 0 0 0
37 23 1 0 0 0 0
37 4 1 0 0 0 0
14 7 1 0 0 0 0
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1 47 1 0 0 0 0
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2 50 1 0 0 0 0
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45 98 1 0 0 0 0
45 99 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014366
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C(=O)O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@@]4(C(=O)C([H])([H])[C@]5([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]6(OC(=O)[C@@]([H])(C([H])([H])[H])[C@]6([H])C([H])([H])[H])OC([H])([H])[C@]45C([H])([H])C([H])([H])[C@]23OC([H])([H])C([H])([H])[H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C36H54O9/c1-9-42-35-15-14-34-19-43-36(22(4)21(3)30(41)45-36)18-20(2)23(34)16-26(37)33(34,8)25(35)11-10-24-31(5,6)27(12-13-32(24,35)7)44-29(40)17-28(38)39/h20-25,27H,9-19H2,1-8H3,(H,38,39)/t20-,21+,22+,23-,24+,25+,27-,32+,33-,34+,35-,36+/m1/s1
> <INCHI_KEY>
GUMRQOIMXJKZJI-NRRCBWGXSA-N
> <FORMULA>
C36H54O9
> <MOLECULAR_WEIGHT>
630.819
> <EXACT_MASS>
630.376783319
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
99
> <JCHEM_AVERAGE_POLARIZABILITY>
69.91383361363438
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(1'S,2S,3S,4S,4'R,5'S,8'R,10'S,13'S,14'S,17'R,18'R)-4'-ethoxy-3,4,5',9',9',14',18'-heptamethyl-5,15'-dioxo-21'-oxaspiro[oxolane-2,20'-pentacyclo[12.8.0.0^{1,17}.0^{4,13}.0^{5,10}]docosane]-8'-yloxy]-3-oxopropanoic acid
> <ALOGPS_LOGP>
5.41
> <JCHEM_LOGP>
6.072795242666665
> <ALOGPS_LOGS>
-6.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
19.730579212527953
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.130996713550515
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9475469011415165
> <JCHEM_POLAR_SURFACE_AREA>
125.43
> <JCHEM_REFRACTIVITY>
164.4887
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.95e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(1'S,2S,3S,4S,4'R,5'S,8'R,10'S,13'S,14'S,17'R,18'R)-4'-ethoxy-3,4,5',9',9',14',18'-heptamethyl-5,15'-dioxo-21'-oxaspiro[oxolane-2,20'-pentacyclo[12.8.0.0^{1,17}.0^{4,13}.0^{5,10}]docosane]-8'-yloxy]-3-oxopropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014366 (Fomefficinin)
RDKit 3D
99104 0 0 0 0 0 0 0 0999 V2000
0.2402 1.1900 -4.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0650 1.7806 -3.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2591 1.1345 -2.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 0.5869 -1.0053 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3685 -0.4816 -1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7638 0.0304 -1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1928 0.8528 -0.3329 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2293 0.1417 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5177 0.0490 1.5367 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2658 -0.9490 0.9765 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9446 -0.4515 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7219 0.9354 -0.6656 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8369 1.8276 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4676 1.6130 -0.4787 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3520 2.5732 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8820 2.5713 1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3897 2.9168 2.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2345 2.0319 -0.1887 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4056 3.1144 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1566 1.5795 0.0153 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1642 2.6847 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3801 2.0709 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8810 0.9842 -0.1126 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2466 0.5045 0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7047 1.1286 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2610 0.9946 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4208 -0.9758 0.2810 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7968 -1.2566 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6724 -1.8590 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2450 -2.2039 1.9751 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0783 -2.0949 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2762 -3.4503 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5900 -3.8653 -1.1411 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2262 -4.2828 0.3797 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6302 -1.7734 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4017 -1.1128 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8263 -0.1102 -0.2466 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4838 -0.7662 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4006 -2.0231 0.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9371 -3.2415 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4189 -4.3859 0.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2930 -2.9991 1.4697 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6710 -3.9168 2.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1182 -1.5875 2.0252 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4682 -1.0150 2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1933 0.1073 -4.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6658 1.4849 -5.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7738 1.6823 -4.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7484 2.8685 -3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0989 1.9046 -3.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9017 0.6326 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6271 0.6182 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8792 -0.9104 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7613 -1.1684 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0073 0.9428 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8305 1.5127 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6576 2.8576 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8668 1.8106 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2851 2.2971 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6652 3.6197 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9758 2.3125 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1477 3.9147 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 3.6894 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5213 2.7848 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1819 1.1305 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8149 3.5325 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5940 2.9869 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1078 1.7340 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1102 2.8759 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9172 1.4835 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9607 1.0547 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6536 0.6500 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 2.1736 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2061 1.3001 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7486 1.8108 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4431 0.1812 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2785 -1.3642 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8154 -1.8814 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3562 -1.3915 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8877 -3.9240 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4412 -2.7742 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2589 -2.0345 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6384 -1.9173 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6274 -0.5622 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4590 -0.8516 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 -0.3149 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 -1.8369 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0303 -2.9332 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0072 -3.3522 3.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5573 -4.5102 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8483 -4.5745 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5890 -1.6173 3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2149 -1.3075 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5116 0.0496 2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8771 -1.5300 3.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 6
4 5 1 0
5 6 1 0
7 6 1 6
7 8 1 0
8 9 1 0
10 9 1 1
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 6
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 1
24 26 1 0
24 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
27 35 1 0
35 36 1 0
36 37 1 0
37 38 1 1
10 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
20 4 1 0
37 23 1 0
37 4 1 0
14 7 1 0
18 7 1 0
44 10 1 0
1 46 1 0
1 47 1 0
1 48 1 0
2 49 1 0
2 50 1 0
5 51 1 0
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11 57 1 0
11 58 1 0
12 59 1 6
13 60 1 0
13 61 1 0
13 62 1 0
14 63 1 6
15 64 1 0
15 65 1 0
19 66 1 0
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25 75 1 0
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26 80 1 0
27 81 1 1
31 82 1 0
31 83 1 0
34 84 1 0
35 85 1 0
35 86 1 0
36 87 1 0
36 88 1 0
38 89 1 0
38 90 1 0
38 91 1 0
42 92 1 6
43 93 1 0
43 94 1 0
43 95 1 0
44 96 1 1
45 97 1 0
45 98 1 0
45 99 1 0
M END
PDB for NP0014366 (Fomefficinin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 0.240 1.190 -4.217 0.00 0.00 C+0 HETATM 2 C UNK 0 1.065 1.781 -3.083 0.00 0.00 C+0 HETATM 3 O UNK 0 1.259 1.135 -2.012 0.00 0.00 O+0 HETATM 4 C UNK 0 0.655 0.587 -1.005 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.369 -0.482 -1.275 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.764 0.030 -1.488 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.193 0.853 -0.333 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.229 0.142 0.977 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.518 0.049 1.537 0.00 0.00 O+0 HETATM 10 C UNK 0 -4.266 -0.949 0.977 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.945 -0.452 -0.226 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.722 0.935 -0.666 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.837 1.828 -0.089 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.468 1.613 -0.479 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.352 2.573 0.704 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.882 2.571 1.068 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.390 2.917 2.101 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.234 2.032 -0.189 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.406 3.114 -1.199 0.00 0.00 C+0 HETATM 20 C UNK 0 0.157 1.579 0.015 0.00 0.00 C+0 HETATM 21 C UNK 0 1.164 2.685 0.087 0.00 0.00 C+0 HETATM 22 C UNK 0 2.380 2.071 0.816 0.00 0.00 C+0 HETATM 23 C UNK 0 2.881 0.984 -0.113 0.00 0.00 C+0 HETATM 24 C UNK 0 4.247 0.504 0.183 0.00 0.00 C+0 HETATM 25 C UNK 0 4.705 1.129 1.495 0.00 0.00 C+0 HETATM 26 C UNK 0 5.261 0.995 -0.863 0.00 0.00 C+0 HETATM 27 C UNK 0 4.421 -0.976 0.281 0.00 0.00 C+0 HETATM 28 O UNK 0 5.797 -1.257 -0.011 0.00 0.00 O+0 HETATM 29 C UNK 0 6.672 -1.859 0.837 0.00 0.00 C+0 HETATM 30 O UNK 0 6.245 -2.204 1.975 0.00 0.00 O+0 HETATM 31 C UNK 0 8.078 -2.095 0.417 0.00 0.00 C+0 HETATM 32 C UNK 0 8.276 -3.450 -0.160 0.00 0.00 C+0 HETATM 33 O UNK 0 7.590 -3.865 -1.141 0.00 0.00 O+0 HETATM 34 O UNK 0 9.226 -4.283 0.380 0.00 0.00 O+0 HETATM 35 C UNK 0 3.630 -1.773 -0.719 0.00 0.00 C+0 HETATM 36 C UNK 0 2.402 -1.113 -1.232 0.00 0.00 C+0 HETATM 37 C UNK 0 1.826 -0.110 -0.247 0.00 0.00 C+0 HETATM 38 C UNK 0 1.484 -0.766 1.004 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.401 -2.023 0.639 0.00 0.00 O+0 HETATM 40 C UNK 0 -3.937 -3.241 0.934 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.419 -4.386 0.795 0.00 0.00 O+0 HETATM 42 C UNK 0 -5.293 -2.999 1.470 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.671 -3.917 2.582 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.118 -1.587 2.025 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.468 -1.015 2.239 0.00 0.00 C+0 HETATM 46 H UNK 0 0.193 0.107 -4.226 0.00 0.00 H+0 HETATM 47 H UNK 0 0.666 1.485 -5.224 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.774 1.682 -4.238 0.00 0.00 H+0 HETATM 49 H UNK 0 0.748 2.869 -3.098 0.00 0.00 H+0 HETATM 50 H UNK 0 2.099 1.905 -3.575 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.412 -1.226 -0.453 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.051 -1.075 -2.158 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.399 -0.874 -1.651 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.902 0.633 -2.407 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.627 0.618 1.782 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.879 -0.910 0.924 0.00 0.00 H+0 HETATM 57 H UNK 0 -6.059 -0.566 -0.055 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.761 -1.168 -1.083 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.007 0.943 -1.770 0.00 0.00 H+0 HETATM 60 H UNK 0 -6.830 1.513 -0.522 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.658 2.858 -0.518 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.867 1.811 0.995 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.285 2.297 -1.369 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.665 3.620 0.410 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.976 2.313 1.550 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.148 3.915 -0.902 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.429 3.689 -1.189 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.521 2.785 -2.238 0.00 0.00 H+0 HETATM 69 H UNK 0 0.182 1.131 1.058 0.00 0.00 H+0 HETATM 70 H UNK 0 0.815 3.533 0.687 0.00 0.00 H+0 HETATM 71 H UNK 0 1.594 2.987 -0.888 0.00 0.00 H+0 HETATM 72 H UNK 0 2.108 1.734 1.810 0.00 0.00 H+0 HETATM 73 H UNK 0 3.110 2.876 0.895 0.00 0.00 H+0 HETATM 74 H UNK 0 2.917 1.484 -1.121 0.00 0.00 H+0 HETATM 75 H UNK 0 3.961 1.055 2.298 0.00 0.00 H+0 HETATM 76 H UNK 0 5.654 0.650 1.866 0.00 0.00 H+0 HETATM 77 H UNK 0 5.000 2.174 1.245 0.00 0.00 H+0 HETATM 78 H UNK 0 6.206 1.300 -0.406 0.00 0.00 H+0 HETATM 79 H UNK 0 4.749 1.811 -1.433 0.00 0.00 H+0 HETATM 80 H UNK 0 5.443 0.181 -1.626 0.00 0.00 H+0 HETATM 81 H UNK 0 4.279 -1.364 1.323 0.00 0.00 H+0 HETATM 82 H UNK 0 8.815 -1.881 1.196 0.00 0.00 H+0 HETATM 83 H UNK 0 8.356 -1.391 -0.428 0.00 0.00 H+0 HETATM 84 H UNK 0 9.888 -3.924 1.038 0.00 0.00 H+0 HETATM 85 H UNK 0 3.441 -2.774 -0.228 0.00 0.00 H+0 HETATM 86 H UNK 0 4.259 -2.034 -1.625 0.00 0.00 H+0 HETATM 87 H UNK 0 1.638 -1.917 -1.407 0.00 0.00 H+0 HETATM 88 H UNK 0 2.627 -0.562 -2.175 0.00 0.00 H+0 HETATM 89 H UNK 0 0.459 -0.852 1.336 0.00 0.00 H+0 HETATM 90 H UNK 0 2.035 -0.315 1.888 0.00 0.00 H+0 HETATM 91 H UNK 0 1.861 -1.837 1.012 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.030 -2.933 0.645 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.007 -3.352 3.479 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.557 -4.510 2.242 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.848 -4.574 2.923 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.589 -1.617 3.001 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.215 -1.308 1.442 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.512 0.050 2.471 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.877 -1.530 3.162 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 1 3 49 50 CONECT 3 2 4 CONECT 4 3 5 20 37 CONECT 5 4 6 51 52 CONECT 6 5 7 53 54 CONECT 7 6 8 14 18 CONECT 8 7 9 55 56 CONECT 9 8 10 CONECT 10 9 11 39 44 CONECT 11 10 12 57 58 CONECT 12 11 13 14 59 CONECT 13 12 60 61 62 CONECT 14 12 15 7 63 CONECT 15 14 16 64 65 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 20 7 CONECT 19 18 66 67 68 CONECT 20 18 21 4 69 CONECT 21 20 22 70 71 CONECT 22 21 23 72 73 CONECT 23 22 24 37 74 CONECT 24 23 25 26 27 CONECT 25 24 75 76 77 CONECT 26 24 78 79 80 CONECT 27 24 28 35 81 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 82 83 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 84 CONECT 35 27 36 85 86 CONECT 36 35 37 87 88 CONECT 37 36 38 23 4 CONECT 38 37 89 90 91 CONECT 39 10 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 44 92 CONECT 43 42 93 94 95 CONECT 44 42 45 10 96 CONECT 45 44 97 98 99 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 2 CONECT 50 2 CONECT 51 5 CONECT 52 5 CONECT 53 6 CONECT 54 6 CONECT 55 8 CONECT 56 8 CONECT 57 11 CONECT 58 11 CONECT 59 12 CONECT 60 13 CONECT 61 13 CONECT 62 13 CONECT 63 14 CONECT 64 15 CONECT 65 15 CONECT 66 19 CONECT 67 19 CONECT 68 19 CONECT 69 20 CONECT 70 21 CONECT 71 21 CONECT 72 22 CONECT 73 22 CONECT 74 23 CONECT 75 25 CONECT 76 25 CONECT 77 25 CONECT 78 26 CONECT 79 26 CONECT 80 26 CONECT 81 27 CONECT 82 31 CONECT 83 31 CONECT 84 34 CONECT 85 35 CONECT 86 35 CONECT 87 36 CONECT 88 36 CONECT 89 38 CONECT 90 38 CONECT 91 38 CONECT 92 42 CONECT 93 43 CONECT 94 43 CONECT 95 43 CONECT 96 44 CONECT 97 45 CONECT 98 45 CONECT 99 45 MASTER 0 0 0 0 0 0 0 0 99 0 208 0 END SMILES for NP0014366 (Fomefficinin)[H]OC(=O)C([H])([H])C(=O)O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@@]4(C(=O)C([H])([H])[C@]5([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]6(OC(=O)[C@@]([H])(C([H])([H])[H])[C@]6([H])C([H])([H])[H])OC([H])([H])[C@]45C([H])([H])C([H])([H])[C@]23OC([H])([H])C([H])([H])[H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H] INCHI for NP0014366 (Fomefficinin)InChI=1S/C36H54O9/c1-9-42-35-15-14-34-19-43-36(22(4)21(3)30(41)45-36)18-20(2)23(34)16-26(37)33(34,8)25(35)11-10-24-31(5,6)27(12-13-32(24,35)7)44-29(40)17-28(38)39/h20-25,27H,9-19H2,1-8H3,(H,38,39)/t20-,21+,22+,23-,24+,25+,27-,32+,33-,34+,35-,36+/m1/s1 3D Structure for NP0014366 (Fomefficinin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C36H54O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 630.8190 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 630.37678 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(1'S,2S,3S,4S,4'R,5'S,8'R,10'S,13'S,14'S,17'R,18'R)-4'-ethoxy-3,4,5',9',9',14',18'-heptamethyl-5,15'-dioxo-21'-oxaspiro[oxolane-2,20'-pentacyclo[12.8.0.0^{1,17}.0^{4,13}.0^{5,10}]docosane]-8'-yloxy]-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(1'S,2S,3S,4S,4'R,5'S,8'R,10'S,13'S,14'S,17'R,18'R)-4'-ethoxy-3,4,5',9',9',14',18'-heptamethyl-5,15'-dioxo-21'-oxaspiro[oxolane-2,20'-pentacyclo[12.8.0.0^{1,17}.0^{4,13}.0^{5,10}]docosane]-8'-yloxy]-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCO[C@]12CC[C@]34CO[C@@]5(C[C@@H](C)[C@H]3CC(=O)[C@@]4(C)[C@@H]1CC[C@H]1C(C)(C)[C@@H](CC[C@]21C)OC(=O)CC(O)=O)OC(=O)[C@@H](C)[C@@H]5C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C36H54O9/c1-9-42-35-15-14-34-19-43-36(22(4)21(3)30(41)45-36)18-20(2)23(34)16-26(37)33(34,8)25(35)11-10-24-31(5,6)27(12-13-32(24,35)7)44-29(40)17-28(38)39/h20-25,27H,9-19H2,1-8H3,(H,38,39)/t20-,21+,22+,23-,24+,25+,27-,32+,33-,34+,35-,36+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GUMRQOIMXJKZJI-NRRCBWGXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA011683 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 139586341 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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