Showing NP-Card for megapolipeptin B (NP0332798)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2024-04-20 01:45:01 UTC | |||||||||||||||
| Updated at | 2024-09-16 20:05:47 UTC | |||||||||||||||
| NP-MRD ID | NP0332798 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/2069 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | megapolipeptin B | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0332798 (megapolipeptin B)
Mrv2104 01022304212D
69 68 0 0 0 0 999 V2000
9.1855 6.9533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1855 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3289 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3289 4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 4.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 6.1283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7579 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4724 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4724 6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 7.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7579 7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 5.7158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9013 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6158 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6158 4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3302 4.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9013 4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3302 6.1283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0447 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7592 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 4.8908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 3.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3875 5.0483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0460 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4749 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1894 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9039 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6184 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3328 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0473 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7618 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4762 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1907 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1907 6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9052 7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9052 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1907 8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6197 8.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.6197 9.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9052 9.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9052 10.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.1907 9.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.3341 9.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3341 10.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0486 11.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0486 11.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7631 12.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7631 13.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.4775 11.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.6197 11.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0447 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9013 6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7579 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4711 5.7158 0.0000 O 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 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 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
11 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
17 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 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
27 31 2 0 0 0 0
26 32 2 0 0 0 0
24 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 2 0 0 0 0
54 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 2 0 0 0 0
59 65 2 0 0 0 0
22 66 2 0 0 0 0
16 67 2 0 0 0 0
10 68 2 0 0 0 0
2 69 2 0 0 0 0
M END
3D SDF for NP0332798 (megapolipeptin B)
Mrv2104 01022304212D
69 68 0 0 0 0 999 V2000
9.1855 6.9533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1855 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3289 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3289 4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 4.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 6.1283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7579 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4724 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4724 6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 7.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7579 7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 5.7158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9013 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6158 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6158 4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3302 4.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9013 4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3302 6.1283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0447 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7592 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 4.8908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 3.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3875 5.0483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0460 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4749 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1894 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9039 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6184 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3328 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0473 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7618 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4762 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1907 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1907 6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9052 7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9052 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1907 8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6197 8.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.6197 9.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9052 9.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9052 10.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.1907 9.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.3341 9.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3341 10.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0486 11.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0486 11.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7631 12.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7631 13.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.4775 11.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.6197 11.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0447 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9013 6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7579 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4711 5.7158 0.0000 O 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 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 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
11 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
17 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 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
27 31 2 0 0 0 0
26 32 2 0 0 0 0
24 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 2 0 0 0 0
54 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 2 0 0 0 0
59 65 2 0 0 0 0
22 66 2 0 0 0 0
16 67 2 0 0 0 0
10 68 2 0 0 0 0
2 69 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332798
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)C(=O)C(=O)NC(CC(O)CC\C=C\CC\C=C\CC\C=C\CCCC(C)OC(CC(=O)CCC(O)=O)C(O)=O)CC(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CO)C(O)CC(N)=O
> <INCHI_IDENTIFIER>
InChI=1/C47H77N5O17/c1-28(2)43(63)46(66)49-32(24-39(60)51-41(30(4)54)45(65)52-42(31(5)55)44(64)50-35(27-53)36(58)26-38(48)59)23-33(56)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-29(3)69-37(47(67)68)25-34(57)21-22-40(61)62/h6,8,11,13-14,16,28-33,35-37,41-42,53-56,58H,7,9-10,12,15,17-27H2,1-5H3,(H2,48,59)(H,49,66)(H,50,64)(H,51,60)(H,52,65)(H,61,62)(H,67,68)/b8-6+,13-11+,16-14+
> <INCHI_KEY>
CMEYWLNNTWMAAL-ONAJXFQVNA-N
> <FORMULA>
C47H77N5O17
> <MOLECULAR_WEIGHT>
984.151
> <EXACT_MASS>
983.531446039
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
146
> <JCHEM_AVERAGE_POLARIZABILITY>
105.90235048918068
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[(6E,10E,14E)-21-{[1-({1-[(4-carbamoyl-1,3-dihydroxybutan-2-yl)carbamoyl]-2-hydroxypropyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-18-hydroxy-20-(3-methyl-2-oxobutanamido)henicosa-6,10,14-trien-2-yl]oxy}-4-oxoheptanedioic acid
> <JCHEM_LOGP>
-0.1390999256666685
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.347092894333742
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6226543204005606
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9371141640492135
> <JCHEM_POLAR_SURFACE_AREA>
378.6099999999999
> <JCHEM_REFRACTIVITY>
252.1554000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-{[(6E,10E,14E)-21-{[1-({1-[(4-carbamoyl-1,3-dihydroxybutan-2-yl)carbamoyl]-2-hydroxypropyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-18-hydroxy-20-(3-methyl-2-oxobutanamido)henicosa-6,10,14-trien-2-yl]oxy}-4-oxoheptanedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0332798 (megapolipeptin B)HEADER PROTEIN 02-JAN-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 02-JAN-23 0 HETATM 1 N UNK 0 17.146 12.979 0.000 0.00 0.00 N+0 HETATM 2 C UNK 0 17.146 11.439 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 18.480 10.669 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 19.814 11.439 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 19.814 12.979 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 21.147 10.669 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 21.147 9.129 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 19.814 8.359 0.000 0.00 0.00 O+0 HETATM 9 N UNK 0 22.481 11.439 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 23.815 10.669 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 25.148 11.439 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 25.148 12.979 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 26.482 13.749 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 23.815 13.749 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 26.482 10.669 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 27.816 11.439 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 29.149 10.669 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 29.149 9.129 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 30.483 8.359 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 27.816 8.359 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 30.483 11.439 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 31.817 10.669 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 33.150 11.439 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 34.484 10.669 0.000 0.00 0.00 C+0 HETATM 25 N UNK 0 34.484 9.129 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 35.818 8.359 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 35.818 6.819 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 37.152 6.049 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 38.485 6.819 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 37.152 4.509 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 34.484 6.049 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 37.152 9.129 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 35.818 11.439 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 37.152 10.669 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 38.057 9.424 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 38.485 11.439 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 39.819 10.669 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 41.153 11.439 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 42.486 10.669 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 43.820 11.439 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 45.154 10.669 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 46.487 11.439 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 47.821 10.669 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 49.155 11.439 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 50.488 10.669 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 51.822 11.439 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 53.156 10.669 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 54.489 11.439 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 54.489 12.979 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 55.823 13.749 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 55.823 15.289 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 54.489 16.059 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 57.157 16.059 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 57.157 17.599 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 55.823 18.369 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 55.823 19.909 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 54.489 17.599 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 58.490 18.369 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 58.490 19.909 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 59.824 20.679 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 59.824 22.219 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 61.158 22.989 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 61.158 24.529 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 62.491 22.219 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 57.157 20.679 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 31.817 9.129 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 27.816 12.979 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 23.815 9.129 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 15.813 10.669 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 69 CONECT 3 2 4 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 9 CONECT 7 6 8 CONECT 8 7 CONECT 9 6 10 CONECT 10 9 11 68 CONECT 11 10 12 15 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 CONECT 15 11 16 CONECT 16 15 17 67 CONECT 17 16 18 21 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 CONECT 21 17 22 CONECT 22 21 23 66 CONECT 23 22 24 CONECT 24 23 25 33 CONECT 25 24 26 CONECT 26 25 27 32 CONECT 27 26 28 31 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 CONECT 31 27 CONECT 32 26 CONECT 33 24 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 58 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 CONECT 58 54 59 CONECT 59 58 60 65 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 CONECT 65 59 CONECT 66 22 CONECT 67 16 CONECT 68 10 CONECT 69 2 MASTER 0 0 0 0 0 0 0 0 69 0 136 0 END SMILES for NP0332798 (megapolipeptin B)CC(C)C(=O)C(=O)NC(CC(O)CC\C=C\CC\C=C\CC\C=C\CCCC(C)OC(CC(=O)CCC(O)=O)C(O)=O)CC(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CO)C(O)CC(N)=O INCHI for NP0332798 (megapolipeptin B)InChI=1/C47H77N5O17/c1-28(2)43(63)46(66)49-32(24-39(60)51-41(30(4)54)45(65)52-42(31(5)55)44(64)50-35(27-53)36(58)26-38(48)59)23-33(56)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-29(3)69-37(47(67)68)25-34(57)21-22-40(61)62/h6,8,11,13-14,16,28-33,35-37,41-42,53-56,58H,7,9-10,12,15,17-27H2,1-5H3,(H2,48,59)(H,49,66)(H,50,64)(H,51,60)(H,52,65)(H,61,62)(H,67,68)/b8-6+,13-11+,16-14+ 3D Structure for NP0332798 (megapolipeptin B) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C47H77N5O17 | |||||||||||||||
| Average Mass | 984.1510 Da | |||||||||||||||
| Monoisotopic Mass | 983.53145 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CC(C)C(=O)C(=O)NC(CC(O)CC\C=C\CC\C=C\CC\C=C\CCCC(C)OC(CC(=O)CCC(O)=O)C(O)=O)CC(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CO)C(O)CC(N)=O | |||||||||||||||
| InChI Identifier | InChI=1/C47H77N5O17/c1-28(2)43(63)46(66)49-32(24-39(60)51-41(30(4)54)45(65)52-42(31(5)55)44(64)50-35(27-53)36(58)26-38(48)59)23-33(56)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-29(3)69-37(47(67)68)25-34(57)21-22-40(61)62/h6,8,11,13-14,16,28-33,35-37,41-42,53-56,58H,7,9-10,12,15,17-27H2,1-5H3,(H2,48,59)(H,49,66)(H,50,64)(H,51,60)(H,52,65)(H,61,62)(H,67,68)/b8-6+,13-11+,16-14+ | |||||||||||||||
| InChI Key | CMEYWLNNTWMAAL-ONAJXFQVNA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
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| 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 | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | Not Available | |||||||||||||||
