Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA022552
PROPERTIES
| NPAID | NPA022552 |
|---|---|
| CLUSTER ID | 353 |
| NODE ID | 318 |
| NAME | Microginin 690 |
| FORMULA | C34H50N4O9S |
| MOLECULAR WEIGHT (Da) | 690.8600 |
| ACCURATE MASS (Da) | 690.3299 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | aeruginosa (UTEX LB2385) |
| InChIKey | XQNUUSDGKKQDOZ-VKRCEVIMSA-N |
| InChI | InChI=1S/C34H50N4O9S/c1-4-5-6-7-8-9-26(35)30(41)32(43)36-27(20-22-10-14-24(39)15-11-22)33(44)38(2)29(18-19-48(3)47)31(42)37-28(34(45)46)21-23-12-16-25(40)17-13-23/h10-17,26-30,39-41H,4-9,18-21,35H2,1-3H3,(H,36,43)(H,37,42)(H,45,46)/t26-,27-,28-,29-,30-,48?/m0/s1 |
| SMILES | CCCCCCC[C@H](N)[C@H](O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N(C)[C@@H](CCS(C)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Stewart AK; Ravindra R; Van Wagoner RM; Wright JLC Metabolomics-Guided Discovery of Microginin Peptides from Cultures of the Cyanobacterium Microcystis aeruginosa. Journal of Natural Products 2018 81 (2) 349-355. | ||
|---|---|---|---|
| DOI | 10.1021/acs.jnatprod.7b00829 | PMID | 29405714 |
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | CCCCCCC[C@@H]([C@@H](C(=O)N(C)[C@@H](CCS(=O)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)O)N | Stewart AK; Ravindra R; Van Wagoner RM; Wright JLC Metabolomics-Guided Discovery of Microginin Peptides from Cultures of the Cyanobacterium Microcystis aeruginosa. Journal of Natural Products 2018 81 (2) 349-355. DOI: 10.1021/acs.jnatprod.7b00829 PMID: 29405714 | ||
| 2 | CCCCCCC[C@H](N)[C@H](O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N(C)[C@@H](CCS(C)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O | Calabro, Kevin; Genta-Jouve, Grégory; Thomas, Olivier P Structure Revision of Microginins 674 and 690 from the Cultured Cyanobacterium Microcystis aeruginosa. Journal of Natural Products 2019 82 (4) 1040-1044. DOI: 10.1021/acs.jnatprod.9b00015 PMID: 30892033 | ||
