Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027516
PROPERTIES
| NPAID | NPA027516 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | MC‐NfkR |
| FORMULA | C54H73N11O14 |
| MOLECULAR WEIGHT (Da) | 1100.2410 |
| ACCURATE MASS (Da) | 1099.5338 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. CAWBG11 |
| InChIKey | SFEHDORCXZBIOU-CFJCUTGNSA-N |
| InChI | InChI=1S/C54H73N11O14/c1-29(25-30(2)43(79-8)26-35-15-10-9-11-16-35)20-21-37-31(3)46(69)62-40(52(75)76)22-23-44(68)65(7)34(6)49(72)59-33(5)48(71)63-41(27-42(67)36-17-12-13-18-38(36)58-28-66)51(74)64-45(53(77)78)32(4)47(70)61-39(50(73)60-37)19-14-24-57-54(55)56/h9-13,15-18,20-21,25,28,30-33,37,39-41,43,45H,6,14,19,22-24,26-27H2,1-5,7-8H3,(H,58,66)(H,59,72)(H,60,73)(H,61,70)(H,62,69)(H,63,71)(H,64,74)(H,75,76)(H,77,78)(H4,55,56,57)/b21-20+,29-25+/t30-,31-,32-,33+,37-,39-,40+,41-,43-,45+/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](CCCN=C(N)N)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 | - |
