Showing NP-Card for Pretrichodermamide E (NP0015516)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2021-01-06 00:41:30 UTC | |||||||||||||||
| Updated at | 2021-07-15 17:20:11 UTC | |||||||||||||||
| NP-MRD ID | NP0015516 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Pretrichodermamide E | |||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||
| Description | Pretrichodermamide E is found in Penicillium sp. Based on a literature review very few articles have been published on (1R,3S,6S,7R,8S,12S,13S)-3,6,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0¹,¹⁰.0³,⁸]Heptadec-4-ene-11,16-dione. | |||||||||||||||
| Structure | MOL for NP0015516 (Pretrichodermamide E)
Mrv1652306242117203D
58 62 0 0 0 0 999 V2000
7.4801 0.3057 -1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6514 0.7871 -0.6092 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2782 0.5279 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6705 -0.2002 -1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2903 -0.4403 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4951 0.0305 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0456 -0.1576 -0.4209 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7720 -0.7671 1.2906 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3412 -0.9075 1.6423 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1048 -1.3375 0.0558 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5647 -1.6267 0.2180 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2862 -0.3576 0.5372 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5572 -0.3535 1.9175 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5990 -0.3690 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3168 0.7282 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7736 1.9180 0.5450 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4758 3.0761 0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3480 2.1272 0.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8279 3.1189 1.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4985 0.8817 0.1762 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9120 0.6963 -1.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9844 -0.2939 -0.9397 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8785 -0.2865 -1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9485 0.3075 -2.9630 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3615 -0.9945 -1.4205 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0328 -2.3096 -0.8884 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9837 -3.3558 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3541 -2.5517 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8408 -3.7018 -0.4316 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1504 0.7675 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3883 1.2681 1.4924 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4904 1.0072 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 1.7467 1.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6899 1.1850 2.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5185 0.6345 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4777 -0.8036 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1365 0.6750 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2789 -0.5810 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.0088 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6156 0.8943 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9489 -2.0352 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7435 -2.4262 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 -1.2680 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9477 -1.2685 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2703 0.7514 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9195 1.8590 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9692 3.5737 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2999 2.5970 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4711 3.8638 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 1.0792 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9224 -1.2371 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8594 -3.9286 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9169 -4.0215 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9848 -2.8942 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8247 1.8027 2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7147 0.8354 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7444 2.0143 3.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0217 0.4234 3.0116 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
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 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 1 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 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 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
6 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
32 3 1 0 0 0 0
25 7 1 0 0 0 0
22 10 1 0 0 0 0
28 10 1 0 0 0 0
20 12 1 0 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
4 38 1 0 0 0 0
5 39 1 0 0 0 0
7 40 1 1 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 1 0 0 0
17 47 1 0 0 0 0
18 48 1 6 0 0 0
19 49 1 0 0 0 0
20 50 1 1 0 0 0
25 51 1 6 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
31 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
M END
3D MOL for NP0015516 (Pretrichodermamide E)
RDKit 3D
58 62 0 0 0 0 0 0 0 0999 V2000
7.4801 0.3057 -1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6514 0.7871 -0.6092 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2782 0.5279 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6705 -0.2002 -1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2903 -0.4403 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4951 0.0305 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0456 -0.1576 -0.4209 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7720 -0.7671 1.2906 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3412 -0.9075 1.6423 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1048 -1.3375 0.0558 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5647 -1.6267 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2862 -0.3576 0.5372 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5572 -0.3535 1.9175 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5990 -0.3690 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3168 0.7282 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7736 1.9180 0.5450 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4758 3.0761 0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3480 2.1272 0.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8279 3.1189 1.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4985 0.8817 0.1762 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9120 0.6963 -1.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9844 -0.2939 -0.9397 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8785 -0.2865 -1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9485 0.3075 -2.9630 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3615 -0.9945 -1.4205 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0328 -2.3096 -0.8884 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9837 -3.3558 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3541 -2.5517 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8408 -3.7018 -0.4316 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1504 0.7675 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3883 1.2681 1.4924 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4904 1.0072 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 1.7467 1.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6899 1.1850 2.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5185 0.6345 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4777 -0.8036 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1365 0.6750 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2789 -0.5810 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.0088 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6156 0.8943 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9489 -2.0352 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7435 -2.4262 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 -1.2680 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9477 -1.2685 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2703 0.7514 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9195 1.8590 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9692 3.5737 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2999 2.5970 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4711 3.8638 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 1.0792 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9224 -1.2371 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8594 -3.9286 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9169 -4.0215 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9848 -2.8942 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8247 1.8027 2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7147 0.8354 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7444 2.0143 3.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0217 0.4234 3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
10 9 1 1
10 11 1 0
11 12 1 0
12 13 1 1
12 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 2 0
6 30 1 0
30 31 1 0
30 32 2 0
32 33 1 0
33 34 1 0
32 3 1 0
25 7 1 0
22 10 1 0
28 10 1 0
20 12 1 0
1 35 1 0
1 36 1 0
1 37 1 0
4 38 1 0
5 39 1 0
7 40 1 1
11 41 1 0
11 42 1 0
13 43 1 0
14 44 1 0
15 45 1 0
16 46 1 1
17 47 1 0
18 48 1 6
19 49 1 0
20 50 1 1
25 51 1 6
27 52 1 0
27 53 1 0
27 54 1 0
31 55 1 0
34 56 1 0
34 57 1 0
34 58 1 0
M END
3D SDF for NP0015516 (Pretrichodermamide E)
Mrv1652306242117203D
58 62 0 0 0 0 999 V2000
7.4801 0.3057 -1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6514 0.7871 -0.6092 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2782 0.5279 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6705 -0.2002 -1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2903 -0.4403 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4951 0.0305 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0456 -0.1576 -0.4209 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7720 -0.7671 1.2906 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3412 -0.9075 1.6423 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1048 -1.3375 0.0558 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5647 -1.6267 0.2180 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2862 -0.3576 0.5372 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5572 -0.3535 1.9175 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5990 -0.3690 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3168 0.7282 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7736 1.9180 0.5450 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4758 3.0761 0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3480 2.1272 0.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8279 3.1189 1.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4985 0.8817 0.1762 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9120 0.6963 -1.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9844 -0.2939 -0.9397 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8785 -0.2865 -1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9485 0.3075 -2.9630 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3615 -0.9945 -1.4205 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0328 -2.3096 -0.8884 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9837 -3.3558 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3541 -2.5517 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8408 -3.7018 -0.4316 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1504 0.7675 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3883 1.2681 1.4924 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4904 1.0072 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 1.7467 1.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6899 1.1850 2.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5185 0.6345 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4777 -0.8036 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1365 0.6750 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2789 -0.5810 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.0088 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6156 0.8943 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9489 -2.0352 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7435 -2.4262 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 -1.2680 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9477 -1.2685 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2703 0.7514 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9195 1.8590 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9692 3.5737 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2999 2.5970 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4711 3.8638 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 1.0792 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9224 -1.2371 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8594 -3.9286 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9169 -4.0215 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9848 -2.8942 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8247 1.8027 2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7147 0.8354 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7444 2.0143 3.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0217 0.4234 3.0116 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
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 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 1 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 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 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
6 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
32 3 1 0 0 0 0
25 7 1 0 0 0 0
22 10 1 0 0 0 0
28 10 1 0 0 0 0
20 12 1 0 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
4 38 1 0 0 0 0
5 39 1 0 0 0 0
7 40 1 1 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 1 0 0 0
17 47 1 0 0 0 0
18 48 1 6 0 0 0
19 49 1 0 0 0 0
20 50 1 1 0 0 0
25 51 1 6 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
31 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015516
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C([H])=C1[C@]1([H])SS[C@]23N(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])=C([H])[C@@]4(O[H])C2([H])[H])C(=O)[C@]1([H])N(C3=O)C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O9S2/c1-22-12-16(9-4-5-11(30-2)15(31-3)13(9)25)33-34-21(19(22)28)8-20(29)7-6-10(24)14(26)17(20)32-23(21)18(12)27/h4-7,10,12,14,16-17,24-26,29H,8H2,1-3H3/t10-,12+,14+,16-,17-,20+,21+/m0/s1
> <INCHI_KEY>
PURMOBRKHQNGMM-YIKPZMDPSA-N
> <FORMULA>
C21H24N2O9S2
> <MOLECULAR_WEIGHT>
512.55
> <EXACT_MASS>
512.092322709
> <ALOGPS_LOGP>
0.62
> <ALOGPS_LOGS>
-2.13
> <ALOGPS_SOLUBILITY>
3.83e+00 g/l
$$$$
3D-SDF for NP0015516 (Pretrichodermamide E)
RDKit 3D
58 62 0 0 0 0 0 0 0 0999 V2000
7.4801 0.3057 -1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6514 0.7871 -0.6092 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2782 0.5279 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6705 -0.2002 -1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2903 -0.4403 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4951 0.0305 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0456 -0.1576 -0.4209 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7720 -0.7671 1.2906 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3412 -0.9075 1.6423 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1048 -1.3375 0.0558 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5647 -1.6267 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2862 -0.3576 0.5372 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5572 -0.3535 1.9175 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5990 -0.3690 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3168 0.7282 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7736 1.9180 0.5450 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4758 3.0761 0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3480 2.1272 0.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8279 3.1189 1.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4985 0.8817 0.1762 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9120 0.6963 -1.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9844 -0.2939 -0.9397 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8785 -0.2865 -1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9485 0.3075 -2.9630 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3615 -0.9945 -1.4205 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0328 -2.3096 -0.8884 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9837 -3.3558 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3541 -2.5517 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8408 -3.7018 -0.4316 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1504 0.7675 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3883 1.2681 1.4924 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4904 1.0072 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 1.7467 1.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6899 1.1850 2.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5185 0.6345 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4777 -0.8036 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1365 0.6750 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2789 -0.5810 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.0088 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6156 0.8943 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9489 -2.0352 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7435 -2.4262 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 -1.2680 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9477 -1.2685 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2703 0.7514 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9195 1.8590 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9692 3.5737 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2999 2.5970 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4711 3.8638 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 1.0792 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9224 -1.2371 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8594 -3.9286 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9169 -4.0215 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9848 -2.8942 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8247 1.8027 2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7147 0.8354 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7444 2.0143 3.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0217 0.4234 3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
10 9 1 1
10 11 1 0
11 12 1 0
12 13 1 1
12 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 2 0
6 30 1 0
30 31 1 0
30 32 2 0
32 33 1 0
33 34 1 0
32 3 1 0
25 7 1 0
22 10 1 0
28 10 1 0
20 12 1 0
1 35 1 0
1 36 1 0
1 37 1 0
4 38 1 0
5 39 1 0
7 40 1 1
11 41 1 0
11 42 1 0
13 43 1 0
14 44 1 0
15 45 1 0
16 46 1 1
17 47 1 0
18 48 1 6
19 49 1 0
20 50 1 1
25 51 1 6
27 52 1 0
27 53 1 0
27 54 1 0
31 55 1 0
34 56 1 0
34 57 1 0
34 58 1 0
M END
PDB for NP0015516 (Pretrichodermamide E)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 7.480 0.306 -1.649 0.00 0.00 C+0 HETATM 2 O UNK 0 6.651 0.787 -0.609 0.00 0.00 O+0 HETATM 3 C UNK 0 5.278 0.528 -0.607 0.00 0.00 C+0 HETATM 4 C UNK 0 4.670 -0.200 -1.605 0.00 0.00 C+0 HETATM 5 C UNK 0 3.290 -0.440 -1.569 0.00 0.00 C+0 HETATM 6 C UNK 0 2.495 0.031 -0.556 0.00 0.00 C+0 HETATM 7 C UNK 0 1.046 -0.158 -0.421 0.00 0.00 C+0 HETATM 8 S UNK 0 0.772 -0.767 1.291 0.00 0.00 S+0 HETATM 9 S UNK 0 -1.341 -0.908 1.642 0.00 0.00 S+0 HETATM 10 C UNK 0 -2.105 -1.337 0.056 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.565 -1.627 0.218 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.286 -0.358 0.537 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.557 -0.354 1.918 0.00 0.00 O+0 HETATM 14 C UNK 0 -5.599 -0.369 -0.142 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.317 0.728 -0.138 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.774 1.918 0.545 0.00 0.00 C+0 HETATM 17 O UNK 0 -6.476 3.076 0.135 0.00 0.00 O+0 HETATM 18 C UNK 0 -4.348 2.127 0.163 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.828 3.119 1.027 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.498 0.882 0.176 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.912 0.696 -1.065 0.00 0.00 O+0 HETATM 22 N UNK 0 -1.984 -0.294 -0.940 0.00 0.00 N+0 HETATM 23 C UNK 0 -0.879 -0.287 -1.838 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.949 0.308 -2.963 0.00 0.00 O+0 HETATM 25 C UNK 0 0.362 -0.995 -1.421 0.00 0.00 C+0 HETATM 26 N UNK 0 -0.033 -2.310 -0.888 0.00 0.00 N+0 HETATM 27 C UNK 0 0.984 -3.356 -0.854 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.354 -2.552 -0.428 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.841 -3.702 -0.432 0.00 0.00 O+0 HETATM 30 C UNK 0 3.150 0.768 0.442 0.00 0.00 C+0 HETATM 31 O UNK 0 2.388 1.268 1.492 0.00 0.00 O+0 HETATM 32 C UNK 0 4.490 1.007 0.418 0.00 0.00 C+0 HETATM 33 O UNK 0 5.140 1.747 1.420 0.00 0.00 O+0 HETATM 34 C UNK 0 5.690 1.185 2.574 0.00 0.00 C+0 HETATM 35 H UNK 0 8.518 0.635 -1.499 0.00 0.00 H+0 HETATM 36 H UNK 0 7.478 -0.804 -1.669 0.00 0.00 H+0 HETATM 37 H UNK 0 7.136 0.675 -2.643 0.00 0.00 H+0 HETATM 38 H UNK 0 5.279 -0.581 -2.414 0.00 0.00 H+0 HETATM 39 H UNK 0 2.866 -1.009 -2.361 0.00 0.00 H+0 HETATM 40 H UNK 0 0.616 0.894 -0.388 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.949 -2.035 -0.739 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.744 -2.426 0.994 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.878 -1.268 2.173 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.948 -1.268 -0.626 0.00 0.00 H+0 HETATM 45 H UNK 0 -7.270 0.751 -0.621 0.00 0.00 H+0 HETATM 46 H UNK 0 -5.920 1.859 1.645 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.969 3.574 -0.559 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.300 2.597 -0.854 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.471 3.864 1.125 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.677 1.079 0.890 0.00 0.00 H+0 HETATM 51 H UNK 0 0.922 -1.237 -2.346 0.00 0.00 H+0 HETATM 52 H UNK 0 0.859 -3.929 0.102 0.00 0.00 H+0 HETATM 53 H UNK 0 0.917 -4.021 -1.748 0.00 0.00 H+0 HETATM 54 H UNK 0 1.985 -2.894 -0.791 0.00 0.00 H+0 HETATM 55 H UNK 0 2.825 1.803 2.228 0.00 0.00 H+0 HETATM 56 H UNK 0 6.715 0.835 2.423 0.00 0.00 H+0 HETATM 57 H UNK 0 5.744 2.014 3.338 0.00 0.00 H+0 HETATM 58 H UNK 0 5.022 0.423 3.012 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 1 3 CONECT 3 2 4 32 CONECT 4 3 5 38 CONECT 5 4 6 39 CONECT 6 5 7 30 CONECT 7 6 8 25 40 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 22 28 CONECT 11 10 12 41 42 CONECT 12 11 13 14 20 CONECT 13 12 43 CONECT 14 12 15 44 CONECT 15 14 16 45 CONECT 16 15 17 18 46 CONECT 17 16 47 CONECT 18 16 19 20 48 CONECT 19 18 49 CONECT 20 18 21 12 50 CONECT 21 20 22 CONECT 22 21 23 10 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 7 51 CONECT 26 25 27 28 CONECT 27 26 52 53 54 CONECT 28 26 29 10 CONECT 29 28 CONECT 30 6 31 32 CONECT 31 30 55 CONECT 32 30 33 3 CONECT 33 32 34 CONECT 34 33 56 57 58 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 4 CONECT 39 5 CONECT 40 7 CONECT 41 11 CONECT 42 11 CONECT 43 13 CONECT 44 14 CONECT 45 15 CONECT 46 16 CONECT 47 17 CONECT 48 18 CONECT 49 19 CONECT 50 20 CONECT 51 25 CONECT 52 27 CONECT 53 27 CONECT 54 27 CONECT 55 31 CONECT 56 34 CONECT 57 34 CONECT 58 34 MASTER 0 0 0 0 0 0 0 0 58 0 124 0 END SMILES for NP0015516 (Pretrichodermamide E)[H]OC1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C([H])=C1[C@]1([H])SS[C@]23N(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])=C([H])[C@@]4(O[H])C2([H])[H])C(=O)[C@]1([H])N(C3=O)C([H])([H])[H] INCHI for NP0015516 (Pretrichodermamide E)InChI=1S/C21H24N2O9S2/c1-22-12-16(9-4-5-11(30-2)15(31-3)13(9)25)33-34-21(19(22)28)8-20(29)7-6-10(24)14(26)17(20)32-23(21)18(12)27/h4-7,10,12,14,16-17,24-26,29H,8H2,1-3H3/t10-,12+,14+,16-,17-,20+,21+/m0/s1 3D Structure for NP0015516 (Pretrichodermamide E) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C21H24N2O9S2 | |||||||||||||||
| Average Mass | 512.5500 Da | |||||||||||||||
| Monoisotopic Mass | 512.09232 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | COC1=C(OC)C(O)=C(C=C1)[C@@H]1SS[C@]23C[C@]4(O)C=C[C@H](O)[C@@H](O)[C@@H]4ON2C(=O)[C@@H]1N(C)C3=O | |||||||||||||||
| InChI Identifier | InChI=1S/C21H24N2O9S2/c1-22-12-16(9-4-5-11(30-2)15(31-3)13(9)25)33-34-21(19(22)28)8-20(29)7-6-10(24)14(26)17(20)32-23(21)18(12)27/h4-7,10,12,14,16-17,24-26,29H,8H2,1-3H3/t10-,12+,14+,16-,17-,20+,21+/m0/s1 | |||||||||||||||
| InChI Key | PURMOBRKHQNGMM-YIKPZMDPSA-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 | NPA023084 | |||||||||||||||
| HMDB ID | Not Available | |||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||
| Chemspider ID | 58197051 | |||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||
| BiGG ID | Not Available | |||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||
| METLIN ID | Not Available | |||||||||||||||
| PubChem Compound | 139590376 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | ||||||||||||||||
