Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA006156
PROPERTIES
| NPAID | NPA006156 |
|---|---|
| CLUSTER ID | 2914 |
| NODE ID | 2238 |
| NAME | Precolibactin C |
| FORMULA | C39H53N7O7S2 |
| MOLECULAR WEIGHT (Da) | 796.0290 |
| ACCURATE MASS (Da) | 795.3448 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Escherichia |
| ORIGIN SPECIES | coli |
| InChIKey | KPISWKUSQUAIIS-AZGAKELHSA-N |
| InChI | InChI=1S/C39H53N7O7S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-31(48)42-26(20-30(40)47)35(50)41-24(2)15-16-29-34-25(39(17-18-39)45-36(34)51)19-33(49)46(29)21-32-43-27(22-54-32)37-44-28(23-55-37)38(52)53/h19,22-24,26H,3-18,20-21H2,1-2H3,(H2,40,47)(H,41,50)(H,42,48)(H,45,51)(H,52,53)/t24-,26+/m0/s1 |
| SMILES | CCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](C)CCC1=C2C(=CC(=O)N1CC3=NC(=CS3)C4=NC(=CS4)C(=O)O)C5(CC5)NC2=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Li, Zhong-Rui; Li, Yongxin; Lai, Jennifer Y. H.; Tang, Jianqiang; Wang, Bin; Lu, Liang; Zhu, Guoqiang; Wu, Xiyang; Xu, Ying; Qian, Pei-Yuan Critical Intermediates Reveal New Biosynthetic Events in the Enigmatic Colibactin Pathway ChemBioChem 2015 16 (12) 1715-1719. | ||
|---|---|---|---|
| DOI | 10.1002/cbic.201500239 | PMID | 26052818 |
