Showing NP-Card for Eremofortin F (NP0014393)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:34:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014393 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Eremofortin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Eremofortin F is found in Diaporthe. Eremofortin F was first documented in 2015 (PMID: 26149922). Based on a literature review very few articles have been published on Eremofortin F. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014393 (Eremofortin F)
Mrv1652306242119553D
70 71 0 0 0 0 999 V2000
-5.8255 -0.3196 -2.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6446 -0.2979 -1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7543 0.3613 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5316 -0.8077 -0.5757 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8983 0.3092 0.2646 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9797 -0.2921 1.2882 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8393 -0.6873 2.4749 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4572 0.4605 2.9620 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2017 -1.4409 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3708 -2.0070 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4189 -1.4489 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 -1.5596 -2.4911 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1425 -1.9995 1.6944 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1656 -0.8895 2.0591 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5430 0.3754 1.3783 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3334 0.2333 -0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 1.0768 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0892 1.9868 -0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6877 0.8821 -2.2243 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4788 2.0698 -2.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5809 -0.3489 -2.4325 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7417 -0.5625 -3.8237 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9328 -0.1035 -1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1672 -0.1758 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5204 0.0769 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7896 0.0133 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1183 0.2508 1.7977 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1992 0.5351 0.7950 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4607 -0.5799 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3911 0.8044 1.4946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9807 0.7852 1.6685 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1311 1.2742 3.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7288 0.1179 -3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1310 -0.7494 -3.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6903 1.4468 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7602 -0.0522 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7024 0.0106 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9160 -1.5754 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2636 0.9350 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6715 0.9362 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6211 -1.3848 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2683 -1.1568 3.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4071 0.2627 3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7537 -2.8520 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6316 -2.4230 2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6327 -2.8561 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8269 -1.2127 1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0655 -0.7913 3.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0777 1.2104 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2737 0.7321 -2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 2.8282 -3.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1297 2.4122 -1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 1.7059 -3.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1566 -1.2650 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5597 -1.0857 -4.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7672 0.1454 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3912 -0.4162 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2949 0.3337 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9430 -0.2370 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3996 -0.6209 2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0509 1.1317 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9234 1.4549 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4653 -1.0601 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7429 -1.4130 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5316 -0.2411 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6997 1.7116 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1466 1.6715 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2918 0.5078 3.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 2.1247 3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 1.7390 3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
6 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
9 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
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
15 31 1 0 0 0 0
31 32 1 0 0 0 0
11 4 1 0 0 0 0
31 6 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
3 35 1 0 0 0 0
3 36 1 0 0 0 0
3 37 1 0 0 0 0
4 38 1 1 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
7 41 1 0 0 0 0
7 42 1 0 0 0 0
8 43 1 0 0 0 0
10 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 1 0 0 0
19 50 1 6 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 1 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 6 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 6 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
M END
3D MOL for NP0014393 (Eremofortin F)
RDKit 3D
70 71 0 0 0 0 0 0 0 0999 V2000
-5.8255 -0.3196 -2.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6446 -0.2979 -1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7543 0.3613 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5316 -0.8077 -0.5757 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8983 0.3092 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9797 -0.2921 1.2882 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8393 -0.6873 2.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4572 0.4605 2.9620 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2017 -1.4409 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3708 -2.0070 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4189 -1.4489 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 -1.5596 -2.4911 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1425 -1.9995 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1656 -0.8895 2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5430 0.3754 1.3783 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3334 0.2333 -0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 1.0768 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0892 1.9868 -0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6877 0.8821 -2.2243 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4788 2.0698 -2.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5809 -0.3489 -2.4325 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7417 -0.5625 -3.8237 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9328 -0.1035 -1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1672 -0.1758 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5204 0.0769 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7896 0.0133 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1183 0.2508 1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1992 0.5351 0.7950 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4607 -0.5799 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3911 0.8044 1.4946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9807 0.7852 1.6685 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1311 1.2742 3.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7288 0.1179 -3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1310 -0.7494 -3.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6903 1.4468 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7602 -0.0522 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7024 0.0106 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9160 -1.5754 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2636 0.9350 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6715 0.9362 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6211 -1.3848 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2683 -1.1568 3.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4071 0.2627 3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7537 -2.8520 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6316 -2.4230 2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6327 -2.8561 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8269 -1.2127 1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0655 -0.7913 3.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0777 1.2104 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2737 0.7321 -2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 2.8282 -3.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1297 2.4122 -1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 1.7059 -3.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1566 -1.2650 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5597 -1.0857 -4.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7672 0.1454 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3912 -0.4162 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2949 0.3337 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9430 -0.2370 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3996 -0.6209 2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0509 1.1317 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9234 1.4549 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4653 -1.0601 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7429 -1.4130 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5316 -0.2411 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6997 1.7116 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1466 1.6715 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2918 0.5078 3.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 2.1247 3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 1.7390 3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 1
7 8 1 0
6 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
9 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
21 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
15 31 1 0
31 32 1 0
11 4 1 0
31 6 1 0
1 33 1 0
1 34 1 0
3 35 1 0
3 36 1 0
3 37 1 0
4 38 1 1
5 39 1 0
5 40 1 0
7 41 1 0
7 42 1 0
8 43 1 0
10 44 1 0
13 45 1 0
13 46 1 0
14 47 1 0
14 48 1 0
15 49 1 1
19 50 1 6
20 51 1 0
20 52 1 0
20 53 1 0
21 54 1 1
22 55 1 0
23 56 1 0
24 57 1 0
25 58 1 0
26 59 1 0
27 60 1 0
27 61 1 0
28 62 1 6
29 63 1 0
29 64 1 0
29 65 1 0
30 66 1 0
31 67 1 6
32 68 1 0
32 69 1 0
32 70 1 0
M END
3D SDF for NP0014393 (Eremofortin F)
Mrv1652306242119553D
70 71 0 0 0 0 999 V2000
-5.8255 -0.3196 -2.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6446 -0.2979 -1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7543 0.3613 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5316 -0.8077 -0.5757 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8983 0.3092 0.2646 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9797 -0.2921 1.2882 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8393 -0.6873 2.4749 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4572 0.4605 2.9620 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2017 -1.4409 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3708 -2.0070 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4189 -1.4489 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 -1.5596 -2.4911 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1425 -1.9995 1.6944 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1656 -0.8895 2.0591 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5430 0.3754 1.3783 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3334 0.2333 -0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 1.0768 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0892 1.9868 -0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6877 0.8821 -2.2243 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4788 2.0698 -2.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5809 -0.3489 -2.4325 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7417 -0.5625 -3.8237 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9328 -0.1035 -1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1672 -0.1758 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5204 0.0769 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7896 0.0133 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1183 0.2508 1.7977 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1992 0.5351 0.7950 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4607 -0.5799 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3911 0.8044 1.4946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9807 0.7852 1.6685 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1311 1.2742 3.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7288 0.1179 -3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1310 -0.7494 -3.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6903 1.4468 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7602 -0.0522 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7024 0.0106 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9160 -1.5754 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2636 0.9350 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6715 0.9362 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6211 -1.3848 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2683 -1.1568 3.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4071 0.2627 3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7537 -2.8520 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6316 -2.4230 2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6327 -2.8561 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8269 -1.2127 1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0655 -0.7913 3.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0777 1.2104 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2737 0.7321 -2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 2.8282 -3.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1297 2.4122 -1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 1.7059 -3.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1566 -1.2650 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5597 -1.0857 -4.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7672 0.1454 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3912 -0.4162 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2949 0.3337 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9430 -0.2370 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3996 -0.6209 2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0509 1.1317 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9234 1.4549 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4653 -1.0601 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7429 -1.4130 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5316 -0.2411 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6997 1.7116 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1466 1.6715 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2918 0.5078 3.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 2.1247 3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 1.7390 3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
6 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
9 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
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
15 31 1 0 0 0 0
31 32 1 0 0 0 0
11 4 1 0 0 0 0
31 6 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
3 35 1 0 0 0 0
3 36 1 0 0 0 0
3 37 1 0 0 0 0
4 38 1 1 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
7 41 1 0 0 0 0
7 42 1 0 0 0 0
8 43 1 0 0 0 0
10 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 1 0 0 0
19 50 1 6 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 1 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 6 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 6 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014393
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]12C(=C([H])C(=O)[C@]([H])(C(=C([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[H])[C@]2([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C26H38O6/c1-16(2)21-14-26(15-27)19(5)24(12-11-20(26)13-23(21)30)32-25(31)18(4)22(29)10-8-6-7-9-17(3)28/h6-8,10,13,17-19,21-22,24,27-29H,1,9,11-12,14-15H2,2-5H3/b7-6+,10-8+/t17-,18-,19-,21-,22-,24+,26-/m0/s1
> <INCHI_KEY>
LSVIDWGNANJIBB-BFBLSFCDSA-N
> <FORMULA>
C26H38O6
> <MOLECULAR_WEIGHT>
446.584
> <EXACT_MASS>
446.266838944
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
70
> <JCHEM_AVERAGE_POLARIZABILITY>
49.79457679828586
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R,7S,8aS)-8a-(hydroxymethyl)-1-methyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl (2S,3S,4E,6E,9S)-3,9-dihydroxy-2-methyldeca-4,6-dienoate
> <ALOGPS_LOGP>
2.94
> <JCHEM_LOGP>
2.899477054333332
> <ALOGPS_LOGS>
-3.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.09421494474434
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.243233557684267
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6110778956421221
> <JCHEM_POLAR_SURFACE_AREA>
104.06
> <JCHEM_REFRACTIVITY>
127.3647
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.89e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7S,8aS)-8a-(hydroxymethyl)-1-methyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalen-2-yl (2S,3S,4E,6E,9S)-3,9-dihydroxy-2-methyldeca-4,6-dienoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014393 (Eremofortin F)
RDKit 3D
70 71 0 0 0 0 0 0 0 0999 V2000
-5.8255 -0.3196 -2.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6446 -0.2979 -1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7543 0.3613 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5316 -0.8077 -0.5757 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8983 0.3092 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9797 -0.2921 1.2882 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8393 -0.6873 2.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4572 0.4605 2.9620 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2017 -1.4409 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3708 -2.0070 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4189 -1.4489 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 -1.5596 -2.4911 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1425 -1.9995 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1656 -0.8895 2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5430 0.3754 1.3783 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3334 0.2333 -0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 1.0768 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0892 1.9868 -0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6877 0.8821 -2.2243 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4788 2.0698 -2.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5809 -0.3489 -2.4325 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7417 -0.5625 -3.8237 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9328 -0.1035 -1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1672 -0.1758 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5204 0.0769 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7896 0.0133 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1183 0.2508 1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1992 0.5351 0.7950 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4607 -0.5799 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3911 0.8044 1.4946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9807 0.7852 1.6685 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1311 1.2742 3.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7288 0.1179 -3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1310 -0.7494 -3.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6903 1.4468 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7602 -0.0522 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7024 0.0106 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9160 -1.5754 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2636 0.9350 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6715 0.9362 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6211 -1.3848 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2683 -1.1568 3.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4071 0.2627 3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7537 -2.8520 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6316 -2.4230 2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6327 -2.8561 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8269 -1.2127 1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0655 -0.7913 3.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0777 1.2104 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2737 0.7321 -2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 2.8282 -3.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1297 2.4122 -1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 1.7059 -3.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1566 -1.2650 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5597 -1.0857 -4.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7672 0.1454 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3912 -0.4162 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2949 0.3337 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9430 -0.2370 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3996 -0.6209 2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0509 1.1317 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9234 1.4549 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4653 -1.0601 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7429 -1.4130 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5316 -0.2411 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6997 1.7116 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1466 1.6715 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2918 0.5078 3.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 2.1247 3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 1.7390 3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 1
7 8 1 0
6 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
9 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
21 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
15 31 1 0
31 32 1 0
11 4 1 0
31 6 1 0
1 33 1 0
1 34 1 0
3 35 1 0
3 36 1 0
3 37 1 0
4 38 1 1
5 39 1 0
5 40 1 0
7 41 1 0
7 42 1 0
8 43 1 0
10 44 1 0
13 45 1 0
13 46 1 0
14 47 1 0
14 48 1 0
15 49 1 1
19 50 1 6
20 51 1 0
20 52 1 0
20 53 1 0
21 54 1 1
22 55 1 0
23 56 1 0
24 57 1 0
25 58 1 0
26 59 1 0
27 60 1 0
27 61 1 0
28 62 1 6
29 63 1 0
29 64 1 0
29 65 1 0
30 66 1 0
31 67 1 6
32 68 1 0
32 69 1 0
32 70 1 0
M END
PDB for NP0014393 (Eremofortin F)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -5.825 -0.320 -2.664 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.645 -0.298 -1.377 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.754 0.361 -0.564 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.532 -0.808 -0.576 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.898 0.309 0.265 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.980 -0.292 1.288 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.839 -0.687 2.475 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.457 0.461 2.962 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.202 -1.441 0.779 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.371 -2.007 -0.397 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.419 -1.449 -1.265 0.00 0.00 C+0 HETATM 12 O UNK 0 -3.287 -1.560 -2.491 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.143 -2.000 1.694 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.166 -0.890 2.059 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.543 0.375 1.378 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.333 0.233 -0.014 0.00 0.00 O+0 HETATM 17 C UNK 0 0.510 1.077 -0.758 0.00 0.00 C+0 HETATM 18 O UNK 0 1.089 1.987 -0.112 0.00 0.00 O+0 HETATM 19 C UNK 0 0.688 0.882 -2.224 0.00 0.00 C+0 HETATM 20 C UNK 0 1.479 2.070 -2.769 0.00 0.00 C+0 HETATM 21 C UNK 0 1.581 -0.349 -2.433 0.00 0.00 C+0 HETATM 22 O UNK 0 1.742 -0.563 -3.824 0.00 0.00 O+0 HETATM 23 C UNK 0 2.933 -0.104 -1.856 0.00 0.00 C+0 HETATM 24 C UNK 0 3.167 -0.176 -0.567 0.00 0.00 C+0 HETATM 25 C UNK 0 4.520 0.077 -0.062 0.00 0.00 C+0 HETATM 26 C UNK 0 4.790 0.013 1.215 0.00 0.00 C+0 HETATM 27 C UNK 0 6.118 0.251 1.798 0.00 0.00 C+0 HETATM 28 C UNK 0 7.199 0.535 0.795 0.00 0.00 C+0 HETATM 29 C UNK 0 7.461 -0.580 -0.174 0.00 0.00 C+0 HETATM 30 O UNK 0 8.391 0.804 1.495 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.981 0.785 1.669 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.131 1.274 3.084 0.00 0.00 C+0 HETATM 33 H UNK 0 -6.729 0.118 -3.092 0.00 0.00 H+0 HETATM 34 H UNK 0 -5.131 -0.749 -3.348 0.00 0.00 H+0 HETATM 35 H UNK 0 -6.690 1.447 -0.626 0.00 0.00 H+0 HETATM 36 H UNK 0 -6.760 -0.052 0.461 0.00 0.00 H+0 HETATM 37 H UNK 0 -7.702 0.011 -1.056 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.916 -1.575 0.180 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.264 0.935 -0.425 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.672 0.936 0.728 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.621 -1.385 2.143 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.268 -1.157 3.298 0.00 0.00 H+0 HETATM 43 H UNK 0 -5.407 0.263 3.242 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.754 -2.852 -0.716 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.632 -2.423 2.612 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.633 -2.856 1.209 0.00 0.00 H+0 HETATM 47 H UNK 0 0.827 -1.213 1.700 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.066 -0.791 3.163 0.00 0.00 H+0 HETATM 49 H UNK 0 0.078 1.210 1.767 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.274 0.732 -2.706 0.00 0.00 H+0 HETATM 51 H UNK 0 0.721 2.828 -3.076 0.00 0.00 H+0 HETATM 52 H UNK 0 2.130 2.412 -1.946 0.00 0.00 H+0 HETATM 53 H UNK 0 2.090 1.706 -3.614 0.00 0.00 H+0 HETATM 54 H UNK 0 1.157 -1.265 -2.003 0.00 0.00 H+0 HETATM 55 H UNK 0 2.560 -1.086 -4.003 0.00 0.00 H+0 HETATM 56 H UNK 0 3.767 0.145 -2.507 0.00 0.00 H+0 HETATM 57 H UNK 0 2.391 -0.416 0.133 0.00 0.00 H+0 HETATM 58 H UNK 0 5.295 0.334 -0.763 0.00 0.00 H+0 HETATM 59 H UNK 0 3.943 -0.237 1.869 0.00 0.00 H+0 HETATM 60 H UNK 0 6.400 -0.621 2.458 0.00 0.00 H+0 HETATM 61 H UNK 0 6.051 1.132 2.508 0.00 0.00 H+0 HETATM 62 H UNK 0 6.923 1.455 0.199 0.00 0.00 H+0 HETATM 63 H UNK 0 8.465 -1.060 0.053 0.00 0.00 H+0 HETATM 64 H UNK 0 6.743 -1.413 -0.132 0.00 0.00 H+0 HETATM 65 H UNK 0 7.532 -0.241 -1.233 0.00 0.00 H+0 HETATM 66 H UNK 0 8.700 1.712 1.292 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.147 1.672 1.024 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.292 0.508 3.837 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.847 2.125 3.116 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.132 1.739 3.353 0.00 0.00 H+0 CONECT 1 2 33 34 CONECT 2 1 3 4 CONECT 3 2 35 36 37 CONECT 4 2 5 11 38 CONECT 5 4 6 39 40 CONECT 6 5 7 9 31 CONECT 7 6 8 41 42 CONECT 8 7 43 CONECT 9 6 10 13 CONECT 10 9 11 44 CONECT 11 10 12 4 CONECT 12 11 CONECT 13 9 14 45 46 CONECT 14 13 15 47 48 CONECT 15 14 16 31 49 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 50 CONECT 20 19 51 52 53 CONECT 21 19 22 23 54 CONECT 22 21 55 CONECT 23 21 24 56 CONECT 24 23 25 57 CONECT 25 24 26 58 CONECT 26 25 27 59 CONECT 27 26 28 60 61 CONECT 28 27 29 30 62 CONECT 29 28 63 64 65 CONECT 30 28 66 CONECT 31 15 32 6 67 CONECT 32 31 68 69 70 CONECT 33 1 CONECT 34 1 CONECT 35 3 CONECT 36 3 CONECT 37 3 CONECT 38 4 CONECT 39 5 CONECT 40 5 CONECT 41 7 CONECT 42 7 CONECT 43 8 CONECT 44 10 CONECT 45 13 CONECT 46 13 CONECT 47 14 CONECT 48 14 CONECT 49 15 CONECT 50 19 CONECT 51 20 CONECT 52 20 CONECT 53 20 CONECT 54 21 CONECT 55 22 CONECT 56 23 CONECT 57 24 CONECT 58 25 CONECT 59 26 CONECT 60 27 CONECT 61 27 CONECT 62 28 CONECT 63 29 CONECT 64 29 CONECT 65 29 CONECT 66 30 CONECT 67 31 CONECT 68 32 CONECT 69 32 CONECT 70 32 MASTER 0 0 0 0 0 0 0 0 70 0 142 0 END SMILES for NP0014393 (Eremofortin F)[H]OC([H])([H])[C@@]12C(=C([H])C(=O)[C@]([H])(C(=C([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[H])[C@]2([H])C([H])([H])[H] INCHI for NP0014393 (Eremofortin F)InChI=1S/C26H38O6/c1-16(2)21-14-26(15-27)19(5)24(12-11-20(26)13-23(21)30)32-25(31)18(4)22(29)10-8-6-7-9-17(3)28/h6-8,10,13,17-19,21-22,24,27-29H,1,9,11-12,14-15H2,2-5H3/b7-6+,10-8+/t17-,18-,19-,21-,22-,24+,26-/m0/s1 3D Structure for NP0014393 (Eremofortin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C26H38O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 446.5840 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 446.26684 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,7S,8aS)-8a-(hydroxymethyl)-1-methyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl (2S,3S,4E,6E,9S)-3,9-dihydroxy-2-methyldeca-4,6-dienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,7S,8aS)-8a-(hydroxymethyl)-1-methyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalen-2-yl (2S,3S,4E,6E,9S)-3,9-dihydroxy-2-methyldeca-4,6-dienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(O)C\C=C\C=C\C(O)C(C)C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@]2(CO)[C@H]1C)C(C)=C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C26H38O6/c1-16(2)21-14-26(15-27)19(5)24(12-11-20(26)13-23(21)30)32-25(31)18(4)22(29)10-8-6-7-9-17(3)28/h6-8,10,13,17-19,21-22,24,27-29H,1,9,11-12,14-15H2,2-5H3/b7-6+,10-8+/t17?,18?,19-,21-,22?,24+,26-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LSVIDWGNANJIBB-BFBLSFCDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA009492 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445165 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585727 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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