Showing NP-Card for Apetalrine E (NP0353701)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2026-02-24 18:58:18 UTC | |||||||||||||||
| Updated at | 2026-02-24 20:01:31 UTC | |||||||||||||||
| NP-MRD ID | NP0353701 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/8240 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Apetalrine E | |||||||||||||||
| Description | Apetalrine E was first documented in 2021 (PMID: 33666437). | |||||||||||||||
| Structure |  MOL for NP0353701 (Apetalrine E)
Mrv2104 03252316102D
61 68 0 0 1 0 999 V2000
6.5127 2.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9193 1.5195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9747 2.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2740 1.4022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7568 2.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8674 0.9495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6637 0.7337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4198 1.7397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5906 2.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0729 3.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7126 4.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8958 3.2793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9334 0.1335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0106 -0.7578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7958 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3276 0.7298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2109 0.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6254 -0.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0416 -0.1433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0968 0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9988 1.2241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2710 2.0029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4793 0.8485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3960 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7768 -0.2658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6175 -1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9496 -2.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0404 0.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1213 1.2321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2988 2.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9142 2.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0902 2.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6442 2.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7120 3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1120 3.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5580 3.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3820 3.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8280 2.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7602 3.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3142 4.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6923 5.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 5.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9624 4.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5842 3.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0302 3.1189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8543 3.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2324 3.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3002 2.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9943 2.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6061 2.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7461 1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3680 1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4902 4.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0442 5.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7799 5.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1580 4.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5279 0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7141 0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6008 0.3940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4117 -0.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5806 -1.0850 0.0000 C 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
4 3 1 0 0 0 0
4 5 1 1 0 0 0
6 4 1 0 0 0 0
6 7 1 1 0 0 0
6 8 1 0 0 0 0
8 2 1 0 0 0 0
8 9 1 1 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
6 13 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
16 15 1 0 0 0 0
2 16 1 0 0 0 0
16 17 1 1 0 0 0
17 18 1 0 0 0 0
13 19 1 0 0 0 0
19 20 1 1 0 0 0
21 20 1 0 0 0 0
21 22 1 1 0 0 0
23 21 1 1 0 0 0
4 23 1 0 0 0 0
23 24 1 0 0 0 0
19 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
25 28 1 0 0 0 0
29 28 1 0 0 0 0
21 29 1 0 0 0 0
29 30 1 1 0 0 0
30 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
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
39 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
46 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
51 52 1 0 0 0 0
35 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
34 56 1 0 0 0 0
29 57 1 0 0 0 0
57 58 1 0 0 0 0
59 58 1 0 0 0 0
23 59 1 0 0 0 0
59 60 1 1 0 0 0
60 61 1 0 0 0 0
M END
3D SDF for NP0353701 (Apetalrine E)
Mrv2104 03252316102D
61 68 0 0 1 0 999 V2000
6.5127 2.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9193 1.5195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9747 2.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2740 1.4022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7568 2.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8674 0.9495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6637 0.7337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4198 1.7397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5906 2.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0729 3.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7126 4.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8958 3.2793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9334 0.1335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0106 -0.7578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7958 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3276 0.7298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2109 0.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6254 -0.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0416 -0.1433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0968 0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9988 1.2241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2710 2.0029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4793 0.8485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3960 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7768 -0.2658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6175 -1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9496 -2.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0404 0.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1213 1.2321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2988 2.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9142 2.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0902 2.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6442 2.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7120 3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1120 3.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5580 3.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3820 3.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8280 2.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7602 3.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3142 4.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6923 5.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 5.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9624 4.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5842 3.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0302 3.1189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8543 3.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2324 3.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3002 2.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9943 2.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6061 2.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7461 1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3680 1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4902 4.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0442 5.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7799 5.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1580 4.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5279 0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7141 0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6008 0.3940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4117 -0.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5806 -1.0850 0.0000 C 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
4 3 1 0 0 0 0
4 5 1 1 0 0 0
6 4 1 0 0 0 0
6 7 1 1 0 0 0
6 8 1 0 0 0 0
8 2 1 0 0 0 0
8 9 1 1 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
6 13 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
16 15 1 0 0 0 0
2 16 1 0 0 0 0
16 17 1 1 0 0 0
17 18 1 0 0 0 0
13 19 1 0 0 0 0
19 20 1 1 0 0 0
21 20 1 0 0 0 0
21 22 1 1 0 0 0
23 21 1 1 0 0 0
4 23 1 0 0 0 0
23 24 1 0 0 0 0
19 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
25 28 1 0 0 0 0
29 28 1 0 0 0 0
21 29 1 0 0 0 0
29 30 1 1 0 0 0
30 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
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
39 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
46 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
51 52 1 0 0 0 0
35 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
34 56 1 0 0 0 0
29 57 1 0 0 0 0
57 58 1 0 0 0 0
59 58 1 0 0 0 0
23 59 1 0 0 0 0
59 60 1 1 0 0 0
60 61 1 0 0 0 0
M END
> <DATABASE_ID>
NP0353701
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC(C)=O)[C@](O)(C[C@@H]2OC)[C@H]1C[C@@]2([H])[C@]33C1N(CC)C[C@]2(COC(=O)C1=C(NC(=O)C2=CC=CC=C2NC(=O)C(C)(O)CC)C=CC=C1)CC[C@@H]3OC
> <INCHI_IDENTIFIER>
InChI=1S/C44H57N3O10/c1-7-41(4,52)40(51)46-30-15-11-9-13-25(30)38(49)45-31-16-12-10-14-26(31)39(50)56-23-42-18-17-34(55-6)44-28-19-27-32(54-5)21-43(53,35(28)36(27)57-24(3)48)29(20-33(42)44)37(44)47(8-2)22-42/h9-16,27-29,32-37,52-53H,7-8,17-23H2,1-6H3,(H,45,49)(H,46,51)/t27?,28-,29+,32+,33-,34+,35-,36+,37?,41?,42+,43+,44-/m1/s1
> <INCHI_KEY>
KBUCDHRSNRACGJ-OWHXWOTPSA-N
> <FORMULA>
C44H57N3O10
> <MOLECULAR_WEIGHT>
787.951
> <EXACT_MASS>
787.404395047
$$$$
PDB for NP0353701 (Apetalrine E)HEADER PROTEIN 25-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-MAR-23 0 HETATM 1 H UNK 0 12.157 3.906 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 11.049 2.836 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.286 3.828 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 7.978 2.617 0.000 0.00 0.00 C+0 HETATM 5 H UNK 0 7.013 3.817 0.000 0.00 0.00 H+0 HETATM 6 C UNK 0 9.086 1.772 0.000 0.00 0.00 C+0 HETATM 7 H UNK 0 10.572 1.370 0.000 0.00 0.00 H+0 HETATM 8 C UNK 0 10.117 3.247 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 10.436 4.902 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 11.336 6.232 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 10.664 7.617 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 12.872 6.121 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 9.209 0.249 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 9.353 -1.415 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 10.819 0.101 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 11.812 1.362 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 13.460 1.210 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 14.234 -0.153 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.544 -0.268 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 5.781 0.476 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 5.598 2.285 0.000 0.00 0.00 C+0 HETATM 22 H UNK 0 6.106 3.739 0.000 0.00 0.00 H+0 HETATM 23 C UNK 0 6.495 1.584 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.339 -0.266 0.000 0.00 0.00 C+0 HETATM 25 N UNK 0 5.183 -0.496 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 4.886 -2.445 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.506 -3.944 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 3.809 0.517 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 3.960 2.300 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.291 3.991 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 3.573 5.383 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 2.035 5.456 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 1.203 4.161 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 1.329 6.825 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.209 6.898 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 -1.042 5.603 0.000 0.00 0.00 N+0 HETATM 37 C UNK 0 -2.580 5.676 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.412 4.380 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.286 7.044 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.453 8.340 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.159 9.709 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.697 9.782 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.530 8.486 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.824 7.118 0.000 0.00 0.00 C+0 HETATM 45 N UNK 0 -5.656 5.822 0.000 0.00 0.00 N+0 HETATM 46 C UNK 0 -7.195 5.895 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -7.900 7.264 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -8.027 4.599 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -9.323 5.432 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -6.731 3.767 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -8.859 3.304 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.154 1.935 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.915 8.267 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.083 9.563 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 1.456 9.489 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 2.162 8.121 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 2.852 0.799 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 3.200 1.866 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 4.855 0.735 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 4.502 -1.272 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 2.950 -2.025 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 8 16 CONECT 3 2 4 CONECT 4 3 5 6 23 CONECT 5 4 CONECT 6 4 7 8 13 CONECT 7 6 CONECT 8 6 2 9 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 CONECT 13 6 14 15 19 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 2 17 CONECT 17 16 18 CONECT 18 17 CONECT 19 13 20 24 CONECT 20 19 21 CONECT 21 20 22 23 29 CONECT 22 21 CONECT 23 21 4 24 59 CONECT 24 23 19 25 CONECT 25 24 26 28 CONECT 26 25 27 CONECT 27 26 CONECT 28 25 29 CONECT 29 28 21 30 57 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 56 CONECT 35 34 36 53 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 44 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 39 45 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 50 51 CONECT 49 48 CONECT 50 48 CONECT 51 48 52 CONECT 52 51 CONECT 53 35 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 34 CONECT 57 29 58 CONECT 58 57 59 CONECT 59 58 23 60 CONECT 60 59 61 CONECT 61 60 MASTER 0 0 0 0 0 0 0 0 61 0 136 0 END SMILES for NP0353701 (Apetalrine E)[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC(C)=O)[C@](O)(C[C@@H]2OC)[C@H]1C[C@@]2([H])[C@]33C1N(CC)C[C@]2(COC(=O)C1=C(NC(=O)C2=CC=CC=C2NC(=O)C(C)(O)CC)C=CC=C1)CC[C@@H]3OC INCHI for NP0353701 (Apetalrine E)InChI=1S/C44H57N3O10/c1-7-41(4,52)40(51)46-30-15-11-9-13-25(30)38(49)45-31-16-12-10-14-26(31)39(50)56-23-42-18-17-34(55-6)44-28-19-27-32(54-5)21-43(53,35(28)36(27)57-24(3)48)29(20-33(42)44)37(44)47(8-2)22-42/h9-16,27-29,32-37,52-53H,7-8,17-23H2,1-6H3,(H,45,49)(H,46,51)/t27?,28-,29+,32+,33-,34+,35-,36+,37?,41?,42+,43+,44-/m1/s1 3D Structure for NP0353701 (Apetalrine E) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C44H57N3O10 | |||||||||||||||
| Average Mass | 787.9510 Da | |||||||||||||||
| Monoisotopic Mass | 787.40440 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | [H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC(C)=O)[C@](O)(C[C@@H]2OC)[C@H]1C[C@@]2([H])[C@]33C1N(CC)C[C@]2(COC(=O)C1=C(NC(=O)C2=CC=CC=C2NC(=O)C(C)(O)CC)C=CC=C1)CC[C@@H]3OC | |||||||||||||||
| InChI Identifier | InChI=1S/C44H57N3O10/c1-7-41(4,52)40(51)46-30-15-11-9-13-25(30)38(49)45-31-16-12-10-14-26(31)39(50)56-23-42-18-17-34(55-6)44-28-19-27-32(54-5)21-43(53,35(28)36(27)57-24(3)48)29(20-33(42)44)37(44)47(8-2)22-42/h9-16,27-29,32-37,52-53H,7-8,17-23H2,1-6H3,(H,45,49)(H,46,51)/t27?,28-,29+,32+,33-,34+,35-,36+,37?,41?,42+,43+,44-/m1/s1 | |||||||||||||||
| InChI Key | KBUCDHRSNRACGJ-OWHXWOTPSA-N | |||||||||||||||
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| Classification | Not classified | |||||||||||||||
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| State | Not Available | |||||||||||||||
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| External Links | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
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