Showing NP-Card for daklakamitocin E (NP0351838)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2025-11-09 14:04:12 UTC | |||||||||||||||
| Updated at | 2025-11-10 01:00:47 UTC | |||||||||||||||
| NP-MRD ID | NP0351838 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/4908 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | daklakamitocin E | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0351838 (daklakamitocin E)
Mrv2104 05162307162D
56 60 0 0 1 0 999 V2000
-1.7763 -0.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9606 -0.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4366 -1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3991 -1.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1085 -1.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9438 -1.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0876 -1.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7554 -2.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5813 -2.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4233 -2.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2534 -2.0306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8171 -1.3906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1583 -2.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6575 -1.3873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0959 -0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6941 0.0544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8542 0.0928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2637 0.7011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4258 0.6260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3403 -0.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 0.8675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1475 1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2405 1.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9152 0.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9843 1.2763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3069 1.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3761 2.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1226 2.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5604 1.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2786 0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1228 1.8490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5508 1.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 -0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9207 -0.6994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6463 -2.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2144 -3.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6771 -0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1695 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6747 0.8058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1816 1.4672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6377 1.3709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1308 2.0324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9502 1.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4433 2.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8045 2.7901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2976 3.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9713 4.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 4.8707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1520 4.3056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0148 2.8864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3411 3.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5079 2.2250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3273 2.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6559 -0.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1763 0.6307 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
11 10 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 6 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 0 0 0 0
21 22 1 1 0 0 0
21 23 1 0 0 0 0
19 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
26 29 2 0 0 0 0
24 30 1 6 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
18 33 1 6 0 0 0
17 34 1 1 0 0 0
12 34 1 0 0 0 0
15 35 2 0 0 0 0
11 36 1 6 0 0 0
36 37 1 0 0 0 0
4 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
31 40 1 0 0 0 0
41 40 1 6 0 0 0
41 42 1 0 0 0 0
43 42 1 0 0 0 0
43 44 1 6 0 0 0
44 45 1 0 0 0 0
46 43 1 0 0 0 0
46 47 1 1 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 2 0 0 0 0
46 51 1 0 0 0 0
51 52 1 6 0 0 0
51 53 1 0 0 0 0
53 41 1 0 0 0 0
53 54 1 1 0 0 0
39 55 2 0 0 0 0
2 55 1 0 0 0 0
55 56 1 0 0 0 0
M END
3D SDF for NP0351838 (daklakamitocin E)
Mrv2104 05162307162D
56 60 0 0 1 0 999 V2000
-1.7763 -0.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9606 -0.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4366 -1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3991 -1.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1085 -1.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9438 -1.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0876 -1.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7554 -2.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5813 -2.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4233 -2.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2534 -2.0306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8171 -1.3906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1583 -2.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6575 -1.3873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0959 -0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6941 0.0544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8542 0.0928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2637 0.7011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4258 0.6260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3403 -0.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 0.8675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1475 1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2405 1.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9152 0.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9843 1.2763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3069 1.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3761 2.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1226 2.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5604 1.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2786 0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1228 1.8490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5508 1.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 -0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9207 -0.6994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6463 -2.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2144 -3.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6771 -0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1695 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6747 0.8058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1816 1.4672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6377 1.3709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1308 2.0324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9502 1.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4433 2.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8045 2.7901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2976 3.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9713 4.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 4.8707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1520 4.3056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0148 2.8864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3411 3.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5079 2.2250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3273 2.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6559 -0.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1763 0.6307 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
11 10 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 6 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 0 0 0 0
21 22 1 1 0 0 0
21 23 1 0 0 0 0
19 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
26 29 2 0 0 0 0
24 30 1 6 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
18 33 1 6 0 0 0
17 34 1 1 0 0 0
12 34 1 0 0 0 0
15 35 2 0 0 0 0
11 36 1 6 0 0 0
36 37 1 0 0 0 0
4 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
31 40 1 0 0 0 0
41 40 1 6 0 0 0
41 42 1 0 0 0 0
43 42 1 0 0 0 0
43 44 1 6 0 0 0
44 45 1 0 0 0 0
46 43 1 0 0 0 0
46 47 1 1 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 2 0 0 0 0
46 51 1 0 0 0 0
51 52 1 6 0 0 0
51 53 1 0 0 0 0
53 41 1 0 0 0 0
53 54 1 1 0 0 0
39 55 2 0 0 0 0
2 55 1 0 0 0 0
55 56 1 0 0 0 0
M END
> <DATABASE_ID>
NP0351838
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12O[C@@]1(C)[C@H](CC(=O)N([C@@H]1O[C@H](CO)[C@@H](OC(N)=O)[C@H](O)[C@H]1O)C1=C(Br)C(O)=CC(CC(C)=CC=C[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@H]2C)=C1)OC(=O)NC
> <INCHI_IDENTIFIER>
InChI=1S/C35H47BrN4O15/c1-15-7-6-8-22(50-5)35(49)13-20(52-33(48)39-35)16(2)29-34(3,55-29)23(53-32(47)38-4)12-24(43)40(18-10-17(9-15)11-19(42)25(18)36)30-27(45)26(44)28(54-31(37)46)21(14-41)51-30/h6-8,10-11,16,20-23,26-30,41-42,44-45,49H,9,12-14H2,1-5H3,(H2,37,46)(H,38,47)(H,39,48)/b8-6-,15-7+/t16-,20+,21-,22-,23?,26-,27-,28-,29+,30-,34+,35+/m1/s1
> <INCHI_KEY>
HBGYFQKCYAPCTI-OVRHDHSBSA-N
> <FORMULA>
C35H47BrN4O15
> <MOLECULAR_WEIGHT>
843.678
> <EXACT_MASS>
842.22213
$$$$
PDB for NP0351838 (daklakamitocin E)HEADER PROTEIN 16-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 16-MAY-23 0 HETATM 1 O UNK 0 -3.316 -1.691 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -1.793 -1.460 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.815 -2.676 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.745 -2.468 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.069 -3.338 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 3.628 -3.547 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.897 -2.031 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.143 -3.882 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.685 -4.039 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.257 -4.015 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.806 -3.790 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 10.859 -2.596 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 11.495 -3.998 0.000 0.00 0.00 O+0 HETATM 14 N UNK 0 12.427 -2.590 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 13.246 -1.266 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 12.496 0.102 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 10.928 0.173 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.826 1.309 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 8.261 1.168 0.000 0.00 0.00 C+0 HETATM 20 H UNK 0 8.102 -0.363 0.000 0.00 0.00 H+0 HETATM 21 C UNK 0 6.789 1.619 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 5.875 2.859 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 7.916 2.669 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 5.442 0.848 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 5.571 2.382 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 4.306 3.261 0.000 0.00 0.00 C+0 HETATM 27 N UNK 0 4.435 4.796 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 5.829 5.452 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 2.913 2.606 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 4.253 1.824 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 2.723 2.045 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 2.096 3.451 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 10.361 2.753 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.160 -1.194 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 14.785 -1.305 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 10.540 -5.145 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 9.734 -6.457 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 1.264 -0.995 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 0.316 0.247 0.000 0.00 0.00 C+0 HETATM 40 N UNK 0 1.259 1.504 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 0.339 2.739 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.190 2.559 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.111 3.794 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.640 3.614 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.561 4.849 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.502 5.208 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.422 6.443 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.813 7.857 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 -2.734 9.092 0.000 0.00 0.00 N+0 HETATM 50 O UNK 0 -0.284 8.037 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 0.028 5.388 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 0.637 6.802 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 0.948 4.153 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 2.478 4.333 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.224 -0.018 0.000 0.00 0.00 C+0 HETATM 56 Br UNK 0 -2.196 1.177 0.000 0.00 0.00 Br+0 CONECT 1 2 CONECT 2 1 3 55 CONECT 3 2 4 CONECT 4 3 5 38 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 36 CONECT 12 11 13 14 34 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 35 CONECT 16 15 17 CONECT 17 16 18 34 CONECT 18 17 19 33 CONECT 19 18 20 21 23 CONECT 20 19 CONECT 21 19 22 23 24 CONECT 22 21 CONECT 23 21 19 CONECT 24 21 25 30 CONECT 25 24 26 CONECT 26 25 27 29 CONECT 27 26 28 CONECT 28 27 CONECT 29 26 CONECT 30 24 31 CONECT 31 30 32 40 CONECT 32 31 CONECT 33 18 CONECT 34 17 12 CONECT 35 15 CONECT 36 11 37 CONECT 37 36 CONECT 38 4 39 CONECT 39 38 40 55 CONECT 40 39 31 41 CONECT 41 40 42 53 CONECT 42 41 43 CONECT 43 42 44 46 CONECT 44 43 45 CONECT 45 44 CONECT 46 43 47 51 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 CONECT 51 46 52 53 CONECT 52 51 CONECT 53 51 41 54 CONECT 54 53 CONECT 55 39 2 56 CONECT 56 55 MASTER 0 0 0 0 0 0 0 0 56 0 120 0 END SMILES for NP0351838 (daklakamitocin E)[H][C@@]12O[C@@]1(C)[C@H](CC(=O)N([C@@H]1O[C@H](CO)[C@@H](OC(N)=O)[C@H](O)[C@H]1O)C1=C(Br)C(O)=CC(CC(C)=CC=C[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@H]2C)=C1)OC(=O)NC INCHI for NP0351838 (daklakamitocin E)InChI=1S/C35H47BrN4O15/c1-15-7-6-8-22(50-5)35(49)13-20(52-33(48)39-35)16(2)29-34(3,55-29)23(53-32(47)38-4)12-24(43)40(18-10-17(9-15)11-19(42)25(18)36)30-27(45)26(44)28(54-31(37)46)21(14-41)51-30/h6-8,10-11,16,20-23,26-30,41-42,44-45,49H,9,12-14H2,1-5H3,(H2,37,46)(H,38,47)(H,39,48)/b8-6-,15-7+/t16-,20+,21-,22-,23?,26-,27-,28-,29+,30-,34+,35+/m1/s1 3D Structure for NP0351838 (daklakamitocin E) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C35H47BrN4O15 | |||||||||||||||
| Average Mass | 843.6780 Da | |||||||||||||||
| Monoisotopic Mass | 842.22213 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | [H][C@@]12O[C@@]1(C)[C@H](CC(=O)N([C@@H]1O[C@H](CO)[C@@H](OC(N)=O)[C@H](O)[C@H]1O)C1=C(Br)C(O)=CC(CC(C)=CC=C[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@H]2C)=C1)OC(=O)NC | |||||||||||||||
| InChI Identifier | InChI=1S/C35H47BrN4O15/c1-15-7-6-8-22(50-5)35(49)13-20(52-33(48)39-35)16(2)29-34(3,55-29)23(53-32(47)38-4)12-24(43)40(18-10-17(9-15)11-19(42)25(18)36)30-27(45)26(44)28(54-31(37)46)21(14-41)51-30/h6-8,10-11,16,20-23,26-30,41-42,44-45,49H,9,12-14H2,1-5H3,(H2,37,46)(H,38,47)(H,39,48)/b8-6-,15-7+/t16-,20+,21-,22-,23?,26-,27-,28-,29+,30-,34+,35+/m1/s1 | |||||||||||||||
| InChI Key | HBGYFQKCYAPCTI-OVRHDHSBSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| ||||||||||||||||
| 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 |
| |||||||||||||||
| Predicted Properties |
| |||||||||||||||
| External Links | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | ||||||||||||||||
