Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027243
PROPERTIES
| NPAID | NPA027243 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [Dhb5]Nodularin-R |
| FORMULA | C40H58N8O10 |
| MOLECULAR WEIGHT (Da) | 810.9500 |
| ACCURATE MASS (Da) | 810.4276 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Nodularia |
| ORIGIN SPECIES | spumigena |
| InChIKey | GWNYQTAZKANWTF-IIRUAQGUSA-N |
| InChI | InChI=1S/C40H58N8O10/c1-7-27-36(52)48-33(39(56)57)25(5)35(51)46-29(14-11-19-43-40(41)42)37(53)45-28(24(4)34(50)47-30(38(54)55)17-18-32(49)44-27)16-15-22(2)20-23(3)31(58-6)21-26-12-9-8-10-13-26/h7-10,12-13,15-16,20,23-25,28-31,33H,11,14,17-19,21H2,1-6H3,(H,44,49)(H,45,53)(H,46,51)(H,47,50)(H,48,52)(H,54,55)(H,56,57)(H4,41,42,43)/b16-15+,22-20+,27-7?/t23-,24-,25-,28-,29-,30+,31-,33+/m0/s1 |
| SMILES | CC=C1NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@H](C(=O)O)NC1=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Mazur-Marzec H; Meriluoto J; Pliński M; Szafranek J Characterization of nodularin variants in Nodularia spumigena from the Baltic Sea using liquid chromatography/mass spectrometry/mass spectrometry. Rapid Communications in Mass Spectrometry 2006 20 (13) 2023-2032. | ||
|---|---|---|---|
| DOI | 10.1002/rcm.2558 | PMID | 16755614 |
