Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA018083
PROPERTIES
| NPAID | NPA018083 |
|---|---|
| CLUSTER ID | 34 |
| NODE ID | 33 |
| NAME | Apo-heterobactin S2 |
| FORMULA | C28H35N7O12S |
| MOLECULAR WEIGHT (Da) | 693.6920 |
| ACCURATE MASS (Da) | 693.2064 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Rhodococcus |
| ORIGIN SPECIES | erythropolis PR4 |
| InChIKey | PWKIBNJRODWPRK-SJORKVTESA-N |
| InChI | InChI=1S/C28H35N7O12S/c1-48(46,47)19-10-9-15(22(39)23(19)40)24(41)33-16(26(43)31-13-20(37)32-17-7-4-12-35(45)27(17)44)6-3-11-30-28(29)34-25(42)14-5-2-8-18(36)21(14)38/h2,5,8-10,16-17,36,38-40,45H,3-4,6-7,11-13H2,1H3,(H,31,43)(H,32,37)(H,33,41)(H3,29,30,34,42)/t16-,17+/m1/s1 |
| SMILES | CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)N[C@H](CCCN=C(N)NC(=O)C2=C(C(=CC=C2)O)O)C(=O)NCC(=O)N[C@H]3CCCN(C3=O)O)O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Bosello, Mattia; Zeyadi, Mustafa; Kraas, Femke I.; Linne, Uwe; Xie, Xiulan; Marahiel, Mohamed A. Structural characterization of the heterobactin siderophores from rhodococcus erythropolis PR4 and elucidation of their biosynthetic machinery Journal of Natural Products 2013 76 (12) 2282-2290. | ||
|---|---|---|---|
| DOI | 10.1021/np4006579 | PMID | 24274668 |
