Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00000566458 | Bronze | MoNA:745166&Nodularin |
| CCMSLIB00000566543 | Bronze | MoNA:748328&Nodularin |
| CCMSLIB00000566646 | Bronze | MoNA:746983&Nodularin |
| CCMSLIB00000566764 | Bronze | MoNA:748135&Nodularin |
| CCMSLIB00000566784 | Bronze | MoNA:746314&Nodularin |
| CCMSLIB00000566830 | Bronze | MoNA:747748&Nodularin |
| CCMSLIB00000566944 | Bronze | MoNA:763288&Nodularin |
| CCMSLIB00000567007 | Bronze | MoNA:746193&Nodularin |
| CCMSLIB00000567023 | Bronze | MoNA:746847&Nodularin |
| CCMSLIB00000567153 | Bronze | MoNA:745166&Nodularin |
| CCMSLIB00000567989 | Bronze | MoNA:776487&(2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic&acid |
| CCMSLIB00000574126 | Bronze | MoNA:746314&Nodularin |
| CCMSLIB00000574381 | Bronze | MoNA:776487&Nodularin |
| CCMSLIB00000574383 | Bronze | MoNA:747748&Nodularin |
| CCMSLIB00005731645 | Gold | 3 |
| CCMSLIB00005736730 | Gold | 3 |
| CCMSLIB00005735886 | Gold | 3 |
| CCMSLIB00005734232 | Gold | 3 |
| CCMSLIB00005733325 | Gold | 3 |
| CCMSLIB00005734540 | Gold | 3 |
| CCMSLIB00005735052 | Gold | 3 |
| CCMSLIB00005735299 | Gold | 3 |
| CCMSLIB00005733918 | Gold | 3 |
| CCMSLIB00005733049 | Gold | 3 |
| CCMSLIB00000001776 | Gold | 1!CCMSLIB00000001777 |
| CCMSLIB00011428490 | Gold | 3 |
| CCMSLIB00011437820 | Gold | 3 |
COMPOUND NPA005387
PROPERTIES
| NPAID | NPA005387 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 48 |
| NAME | Nodularin |
| FORMULA | C41H60N8O10 |
| MOLECULAR WEIGHT (Da) | 824.9770 |
| ACCURATE MASS (Da) | 824.4432 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Nodularia |
| ORIGIN SPECIES | spumigena |
| InChIKey | IXBQSRWSVIBXNC-HSKGSTCASA-N |
| InChI | InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/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)OC)/C)CCCN=C(N)N)C)C(=O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Rinehart, Kenneth L; Harada, Kenichi; Namikoshi, Michio; Chen, Choryu; Harvis, Carl A; Munro, Murray HG; Blunt, John W; Mulligan, Paul E; Beasley, Val R; others Nodularin, microcystin, and the configuration of Adda Journal of the American Chemical Society 1988 110 (25) 8557-8558. | ||
|---|---|---|---|
| DOI | 10.1021/ja00233a049 | PMID | - |
