Showing NP-Card for Akunolide B (S)-MTPA ester at C-9 (NP0332016)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2023-10-24 04:00:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-04-19 10:11:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0332016 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Akunolide B (S)-MTPA ester at C-9 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0332016 (Akunolide B (S)-MTPA ester at C-9)
Mrv2104 10242304002D
65 68 0 0 1 0 999 V2000
5.7327 0.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5428 0.2566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0829 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6033 0.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8038 -0.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 -1.1466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3530 -1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0829 -2.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6230 -3.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3530 -3.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8931 -4.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6230 -5.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1631 -5.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8931 -6.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4332 -7.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0028 -1.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4627 -0.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 -0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1124 -0.2111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9226 -0.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3023 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5944 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5965 -1.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7622 0.2566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9521 0.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4120 0.7243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1420 -0.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 0.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0618 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3318 1.9716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2083 2.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0184 2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1420 2.1275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4120 2.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2221 3.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 1.5039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4922 1.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2221 0.8802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0323 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 1.1921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1124 1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9226 2.1275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1926 2.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 3.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9226 4.3103 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7021 4.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3258 4.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1430 4.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4131 5.3599 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8730 3.8008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3635 4.8503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1926 5.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 5.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9226 6.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7327 6.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2728 6.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0028 5.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 3.3748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4627 1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2728 1.6598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5428 2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 1.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3825 0.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2229 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
6 3 1 0 0 0 0
6 7 1 1 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 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
13 14 1 0 0 0 0
14 15 2 0 0 0 0
6 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
19 18 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
24 21 1 0 0 0 0
24 25 1 0 0 0 0
26 25 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
30 29 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 0 0 0 0
33 30 1 0 0 0 0
33 34 1 6 0 0 0
34 35 1 0 0 0 0
33 36 1 0 0 0 0
36 26 1 0 0 0 0
36 37 1 1 0 0 0
24 38 1 6 0 0 0
24 39 1 0 0 0 0
40 39 1 0 0 0 0
40 41 1 0 0 0 0
42 41 1 0 0 0 0
42 43 1 6 0 0 0
43 44 1 0 0 0 0
45 44 1 6 0 0 0
45 46 1 1 0 0 0
46 47 1 0 0 0 0
45 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
48 51 1 0 0 0 0
45 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
52 57 1 0 0 0 0
44 58 2 0 0 0 0
42 59 1 0 0 0 0
60 59 1 0 0 0 0
60 61 1 6 0 0 0
60 62 1 0 0 0 0
2 62 1 0 0 0 0
40 63 1 6 0 0 0
40 64 1 0 0 0 0
19 64 1 0 0 0 0
17 65 2 0 0 0 0
M END
3D SDF for NP0332016 (Akunolide B (S)-MTPA ester at C-9)
Mrv2104 10242304002D
65 68 0 0 1 0 999 V2000
5.7327 0.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5428 0.2566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0829 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6033 0.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8038 -0.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 -1.1466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3530 -1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0829 -2.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6230 -3.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3530 -3.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8931 -4.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6230 -5.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1631 -5.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8931 -6.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4332 -7.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0028 -1.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4627 -0.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 -0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1124 -0.2111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9226 -0.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3023 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5944 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5965 -1.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7622 0.2566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9521 0.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4120 0.7243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1420 -0.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 0.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0618 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3318 1.9716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2083 2.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0184 2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1420 2.1275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4120 2.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2221 3.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 1.5039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4922 1.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2221 0.8802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0323 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 1.1921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1124 1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9226 2.1275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1926 2.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 3.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9226 4.3103 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7021 4.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3258 4.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1430 4.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4131 5.3599 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8730 3.8008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3635 4.8503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1926 5.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 5.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9226 6.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7327 6.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2728 6.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0028 5.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 3.3748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4627 1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2728 1.6598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5428 2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 1.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3825 0.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2229 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
6 3 1 0 0 0 0
6 7 1 1 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 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
13 14 1 0 0 0 0
14 15 2 0 0 0 0
6 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
19 18 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
24 21 1 0 0 0 0
24 25 1 0 0 0 0
26 25 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
30 29 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 0 0 0 0
33 30 1 0 0 0 0
33 34 1 6 0 0 0
34 35 1 0 0 0 0
33 36 1 0 0 0 0
36 26 1 0 0 0 0
36 37 1 1 0 0 0
24 38 1 6 0 0 0
24 39 1 0 0 0 0
40 39 1 0 0 0 0
40 41 1 0 0 0 0
42 41 1 0 0 0 0
42 43 1 6 0 0 0
43 44 1 0 0 0 0
45 44 1 6 0 0 0
45 46 1 1 0 0 0
46 47 1 0 0 0 0
45 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
48 51 1 0 0 0 0
45 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
52 57 1 0 0 0 0
44 58 2 0 0 0 0
42 59 1 0 0 0 0
60 59 1 0 0 0 0
60 61 1 6 0 0 0
60 62 1 0 0 0 0
2 62 1 0 0 0 0
40 63 1 6 0 0 0
40 64 1 0 0 0 0
19 64 1 0 0 0 0
17 65 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332016
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12C[C@]([H])(O[C@]3([H])OC[C@@H](OC)[C@H](OC)[C@H]3O)C(C)(C)[C@]([H])(CC(=O)O[C@H](\C=C\C=C\CCCC=C)C(C)(C)[C@H](O)C[C@@H](C)C[C@H](C1)OC(=O)[C@@](OC)(C1=CC=CC=C1)C(F)(F)F)O2
> <INCHI_IDENTIFIER>
InChI=1S/C46H67F3O12/c1-10-11-12-13-14-15-19-22-35-43(3,4)34(50)24-29(2)23-31(59-42(53)45(56-9,46(47,48)49)30-20-17-16-18-21-30)25-32-26-36(44(5,6)37(58-32)27-38(51)60-35)61-41-39(52)40(55-8)33(54-7)28-57-41/h10,14-22,29,31-37,39-41,50,52H,1,11-13,23-28H2,2-9H3/b15-14+,22-19+/t29-,31+,32+,33+,34+,35+,36-,37-,39+,40-,41-,45-/m0/s1
> <INCHI_KEY>
LIKDNMNUQAQUTG-HKSXHFJLSA-N
> <FORMULA>
C46H67F3O12
> <MOLECULAR_WEIGHT>
869.025
> <EXACT_MASS>
868.458462086
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
128
> <JCHEM_AVERAGE_POLARIZABILITY>
91.0689921131109
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,5R,7R,9R,11R,13R,15S)-7-hydroxy-15-{[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy}-6,6,9,16,16-pentamethyl-5-[(1E,3E)-nona-1,3,8-trien-1-yl]-3-oxo-4,17-dioxabicyclo[11.3.1]heptadecan-11-yl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
> <JCHEM_LOGP>
7.922412354999999
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.623871898321825
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.36332976576365
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9643697292818763
> <JCHEM_POLAR_SURFACE_AREA>
148.44
> <JCHEM_REFRACTIVITY>
222.09919999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,7R,9R,11R,13R,15S)-7-hydroxy-15-{[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy}-6,6,9,16,16-pentamethyl-5-[(1E,3E)-nona-1,3,8-trien-1-yl]-3-oxo-4,17-dioxabicyclo[11.3.1]heptadecan-11-yl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0332016 (Akunolide B (S)-MTPA ester at C-9)HEADER PROTEIN 24-OCT-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-OCT-23 0 HETATM 1 O UNK 0 10.701 0.188 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 12.213 0.479 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.221 -0.685 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 14.193 0.510 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 14.567 -1.434 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.717 -2.140 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 13.726 -3.304 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 13.221 -4.760 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 14.230 -5.924 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 13.726 -7.379 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 14.734 -8.543 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 14.230 -9.998 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 15.238 -11.162 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 14.734 -12.618 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 15.742 -13.782 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 11.205 -2.431 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 10.197 -1.267 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 8.685 -1.558 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.677 -0.394 0.000 0.00 0.00 C+0 HETATM 20 H UNK 0 9.189 -0.103 0.000 0.00 0.00 H+0 HETATM 21 C UNK 0 6.164 -0.685 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 4.843 -1.476 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.714 -2.124 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 5.156 0.479 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 3.644 0.188 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 2.636 1.352 0.000 0.00 0.00 C+0 HETATM 27 H UNK 0 2.132 -0.103 0.000 0.00 0.00 H+0 HETATM 28 O UNK 0 1.123 1.061 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 0.115 2.225 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.619 3.680 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.389 4.844 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.901 4.553 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 2.132 3.971 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 2.636 5.427 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 4.148 5.718 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 3.140 2.807 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 4.652 3.098 0.000 0.00 0.00 O+0 HETATM 38 H UNK 0 4.148 1.643 0.000 0.00 0.00 H+0 HETATM 39 C UNK 0 5.660 1.934 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 7.172 2.225 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 7.677 3.680 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 9.189 3.971 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 9.693 5.427 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 8.685 6.591 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 9.189 8.046 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 10.644 7.542 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 11.808 8.550 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 7.734 8.550 0.000 0.00 0.00 C+0 HETATM 49 F UNK 0 8.238 10.005 0.000 0.00 0.00 F+0 HETATM 50 F UNK 0 7.230 7.095 0.000 0.00 0.00 F+0 HETATM 51 F UNK 0 6.278 9.054 0.000 0.00 0.00 F+0 HETATM 52 C UNK 0 9.693 9.501 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 8.685 10.665 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 9.189 12.120 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 10.701 12.411 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 11.709 11.247 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 11.205 9.792 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 7.172 6.300 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 10.197 2.807 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 11.709 3.098 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 12.213 4.553 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 12.717 1.934 0.000 0.00 0.00 C+0 HETATM 63 H UNK 0 8.685 2.516 0.000 0.00 0.00 H+0 HETATM 64 O UNK 0 8.181 1.061 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 9.749 0.206 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 62 CONECT 3 2 4 5 6 CONECT 4 3 CONECT 5 3 CONECT 6 3 7 16 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 CONECT 16 6 17 CONECT 17 16 18 65 CONECT 18 17 19 CONECT 19 18 20 21 64 CONECT 20 19 CONECT 21 19 22 23 24 CONECT 22 21 CONECT 23 21 CONECT 24 21 25 38 39 CONECT 25 24 26 CONECT 26 25 27 28 36 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 CONECT 30 29 31 33 CONECT 31 30 32 CONECT 32 31 CONECT 33 30 34 36 CONECT 34 33 35 CONECT 35 34 CONECT 36 33 26 37 CONECT 37 36 CONECT 38 24 CONECT 39 24 40 CONECT 40 39 41 63 64 CONECT 41 40 42 CONECT 42 41 43 59 CONECT 43 42 44 CONECT 44 43 45 58 CONECT 45 44 46 48 52 CONECT 46 45 47 CONECT 47 46 CONECT 48 45 49 50 51 CONECT 49 48 CONECT 50 48 CONECT 51 48 CONECT 52 45 53 57 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 52 CONECT 58 44 CONECT 59 42 60 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 2 CONECT 63 40 CONECT 64 40 19 CONECT 65 17 MASTER 0 0 0 0 0 0 0 0 65 0 136 0 END SMILES for NP0332016 (Akunolide B (S)-MTPA ester at C-9)[H][C@]12C[C@]([H])(O[C@]3([H])OC[C@@H](OC)[C@H](OC)[C@H]3O)C(C)(C)[C@]([H])(CC(=O)O[C@H](\C=C\C=C\CCCC=C)C(C)(C)[C@H](O)C[C@@H](C)C[C@H](C1)OC(=O)[C@@](OC)(C1=CC=CC=C1)C(F)(F)F)O2 INCHI for NP0332016 (Akunolide B (S)-MTPA ester at C-9)InChI=1S/C46H67F3O12/c1-10-11-12-13-14-15-19-22-35-43(3,4)34(50)24-29(2)23-31(59-42(53)45(56-9,46(47,48)49)30-20-17-16-18-21-30)25-32-26-36(44(5,6)37(58-32)27-38(51)60-35)61-41-39(52)40(55-8)33(54-7)28-57-41/h10,14-22,29,31-37,39-41,50,52H,1,11-13,23-28H2,2-9H3/b15-14+,22-19+/t29-,31+,32+,33+,34+,35+,36-,37-,39+,40-,41-,45-/m0/s1 3D Structure for NP0332016 (Akunolide B (S)-MTPA ester at C-9) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C46H67F3O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 869.0250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 868.45846 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,5R,7R,9R,11R,13R,15S)-7-hydroxy-15-{[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy}-6,6,9,16,16-pentamethyl-5-[(1E,3E)-nona-1,3,8-trien-1-yl]-3-oxo-4,17-dioxabicyclo[11.3.1]heptadecan-11-yl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,5R,7R,9R,11R,13R,15S)-7-hydroxy-15-{[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy}-6,6,9,16,16-pentamethyl-5-[(1E,3E)-nona-1,3,8-trien-1-yl]-3-oxo-4,17-dioxabicyclo[11.3.1]heptadecan-11-yl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]12C[C@]([H])(O[C@]3([H])OC[C@@H](OC)[C@H](OC)[C@H]3O)C(C)(C)[C@]([H])(CC(=O)O[C@H](\C=C\C=C\CCCC=C)C(C)(C)[C@H](O)C[C@@H](C)C[C@H](C1)OC(=O)[C@@](OC)(C1=CC=CC=C1)C(F)(F)F)O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H67F3O12/c1-10-11-12-13-14-15-19-22-35-43(3,4)34(50)24-29(2)23-31(59-42(53)45(56-9,46(47,48)49)30-20-17-16-18-21-30)25-32-26-36(44(5,6)37(58-32)27-38(51)60-35)61-41-39(52)40(55-8)33(54-7)28-57-41/h10,14-22,29,31-37,39-41,50,52H,1,11-13,23-28H2,2-9H3/b15-14+,22-19+/t29-,31+,32+,33+,34+,35+,36-,37-,39+,40-,41-,45-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LIKDNMNUQAQUTG-HKSXHFJLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
