Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027513
PROPERTIES
| NPAID | NPA027513 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | MC-NfkAba |
| FORMULA | C52H68N8O14 |
| MOLECULAR WEIGHT (Da) | 1029.1580 |
| ACCURATE MASS (Da) | 1028.4855 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. CAWBG11 |
| InChIKey | USXZNWBTSVNVRL-NHEVINJRSA-N |
| InChI | InChI=1S/C52H68N8O14/c1-10-36-49(68)56-37(21-20-28(2)24-29(3)42(74-9)25-34-16-12-11-13-17-34)30(4)45(64)57-39(51(70)71)22-23-43(63)60(8)33(7)48(67)54-32(6)47(66)58-40(26-41(62)35-18-14-15-19-38(35)53-27-61)50(69)59-44(52(72)73)31(5)46(65)55-36/h11-21,24,27,29-32,36-37,39-40,42,44H,7,10,22-23,25-26H2,1-6,8-9H3,(H,53,61)(H,54,67)(H,55,65)(H,56,68)(H,57,64)(H,58,66)(H,59,69)(H,70,71)(H,72,73)/b21-20+,28-24+/t29-,30-,31-,32+,36-,37-,39+,40-,42-,44+/m0/s1 |
| SMILES | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)C2=CC=CC=C2NC=O)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CC)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Puddick, J.; Prinsep, M.R.; Wood, S.A.; Miles, C.O.; Rise, F.; Cary, S.C.; Hamilton, D.P.; Wilkins, A.L. Structural Characterization of New Microcystins Containing Tryptophan and Oxidized Tryptophan Residues Marine Drugs 2013 11 (8) 3025-3045. | ||
|---|---|---|---|
| DOI | 10.3390/md11083025 | PMID | - |
