Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA024842
PROPERTIES
| NPAID | NPA024842 |
|---|---|
| CLUSTER ID | 729 |
| NODE ID | 636 |
| NAME | Cis-7-tetradecenoyl-D-asparagine |
| FORMULA | C18H32N2O4 |
| MOLECULAR WEIGHT (Da) | 340.4640 |
| ACCURATE MASS (Da) | 340.2362 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Escherichia |
| ORIGIN SPECIES | coli IHE3034 |
| InChIKey | DEZZKUXHZGMLCK-OAHLLOKOSA-N |
| InChI | InChI=1S/C18H32N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)20-15(18(23)24)14-16(19)21/h7-8,15H,2-6,9-14H2,1H3,(H2,19,21)(H,20,22)(H,23,24)/t15-/m1/s1 |
| SMILES | CCCCCCC=CCCCCCC(=O)N[C@H](CC(=O)N)C(=O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Vizcaino MI; Engel P; Trautman E; Crawford JM Comparative metabolomics and structural characterizations illuminate colibactin pathway-dependent small molecules. Journal of the American Chemical Society 2014 136 (26) 9244-9247. | ||
|---|---|---|---|
| DOI | 10.1021/ja503450q | PMID | 24932672 |
