Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA010875
PROPERTIES
| NPAID | NPA010875 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | (DMAdda3)Nodularin |
| FORMULA | C40H58N8O10 |
| MOLECULAR WEIGHT (Da) | 810.9500 |
| ACCURATE MASS (Da) | 810.4276 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Nodularia |
| ORIGIN SPECIES | spumigena |
| InChIKey | PUTRVMDQKQUTHJ-LGCCCXFXSA-N |
| InChI | InChI=1S/C40H58N8O10/c1-7-30-37(54)47-33(39(57)58)25(5)35(52)45-28(14-11-19-43-40(41)42)36(53)44-27(24(4)34(51)46-29(38(55)56)17-18-32(50)48(30)6)16-15-22(2)20-23(3)31(49)21-26-12-9-8-10-13-26/h7-10,12-13,15-16,20,23-25,27-29,31,33,49H,11,14,17-19,21H2,1-6H3,(H,44,53)(H,45,52)(H,46,51)(H,47,54)(H,55,56)(H,57,58)(H4,41,42,43)/b16-15+,22-20+,30-7-/t23-,24-,25-,27-,28-,29+,31-,33+/m0/s1 |
| SMILES | C/C=C\1/C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)O)/C)CCCN=C(N)N)C)C(=O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Namikoshi; Choi; Sakai; Sun; Rinehart; Carmichael; Evans; Cruz; Munro; Blunt New nodularins: A general method for structure assignment Journal of Organic Chemistry 1994 59 (9) 2349-2357. | ||
|---|---|---|---|
| DOI | 10.1021/jo00088a014 | PMID | - |
