Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00005435750 | Gold | Yersiniabactin |
| CCMSLIB00005435756 | Gold | 3 |
| CCMSLIB00006716172 | Gold | 3 |
COMPOUND NPA015861
PROPERTIES
| NPAID | NPA015861 |
|---|---|
| CLUSTER ID | 2921 |
| NODE ID | 2250 |
| NAME | Yersiniabactin |
| FORMULA | C21H27N3O4S3 |
| MOLECULAR WEIGHT (Da) | 481.6650 |
| ACCURATE MASS (Da) | 481.1164 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Yersinia |
| ORIGIN SPECIES | enterocolitica H1852 |
| InChIKey | JHYVWAMMAMCUIR-UHFFFAOYSA-N |
| InChI | InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28) |
| SMILES | CC1(CSC(=N1)C(C)(C)C(C2CSC(N2)C3CSC(=N3)C4=CC=CC=C4O)O)C(=O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Drechsel, Hartmut; Stephan, Holger; Lotz, Ralf; Haag, Hubert; Zähner, Hans; Hantke, Klaus; Jung, Günther Structure elucidation of yersiniabactin, a siderophore from highly virulentYersinia strains Liebigs Annalen der Chemie 1995 1995 (10) 1727-1733. | ||
|---|---|---|---|
| DOI | 10.1002/jlac.1995199510243 | PMID | - |
