Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00000001645 | Gold | 1!CCMSLIB00000001647 |
COMPOUND NPA009644
PROPERTIES
| NPAID | NPA009644 |
|---|---|
| CLUSTER ID | 1505 |
| NODE ID | 1237 |
| NAME | Enterocin |
| FORMULA | C22H20O10 |
| MOLECULAR WEIGHT (Da) | 444.3920 |
| ACCURATE MASS (Da) | 444.1056 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Streptomyces |
| ORIGIN SPECIES | sp. WMMB285 |
| InChIKey | CTBBEXWJRAPJIZ-AEQBLBADSA-N |
| InChI | InChI=1S/C22H20O10/c1-30-11-7-12(31-14(23)8-11)16-20(27)9-13-18(25)21(16,28)17(22(20,29)19(26)32-13)15(24)10-5-3-2-4-6-10/h2-8,13,16-18,25,27-29H,9H2,1H3/t13-,16-,17-,18-,20-,21+,22-/m0/s1 |
| SMILES | COC1=CC(=O)OC([C@@H]2[C@]3(O)[C@@H](O)[C@@H]4C[C@@]2(O)[C@@](O)(C(=O)O4)[C@H]3C(=O)C2=CC=CC=C2)=C1 |
ORIGINAL ISOLATION REFERENCE
| CITATION | Reibarkh, Mikhail; Wyche, Thomas p; Saurí, Josep; Bugni, Tim s; Martin, Gary e; Williamson, R thomas Structure elucidation of uniformly 13C labeled small molecule natural products Magnetic Resonance in Chemistry 2015 53 (12) i. | ||
|---|---|---|---|
| DOI | 10.1002/mrc.4384 | PMID | 26768306 |
SYNTHESES
| CITATION 1 | Cheng Q; Xiang L; Izumikawa M; Meluzzi D; Moore BS Enzymatic total synthesis of enterocin polyketides. Nature Chemical Biology 2007 3 (9) 557-8. DOI: 10.1038/nchembio.2007.22 PMID: 17704772 | ||
|---|---|---|---|
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | COC1=CC(=O)OC(=C1)[C@@H]2[C@@]3(C[C@@H]4[C@H]([C@]2([C@@H]([C@]3(C(=O)O4)O)C(=O)C5=CC=CC=C5)O)O)O | Reibarkh, Mikhail; Wyche, Thomas p; Saurí, Josep; Bugni, Tim s; Martin, Gary e; Williamson, R thomas Structure elucidation of uniformly 13C labeled small molecule natural products Magnetic Resonance in Chemistry 2015 53 (12) i. DOI: 10.1002/mrc.4384 PMID: 26768306 | ||
| 2 | COC1=CC(=O)OC([C@@H]2[C@]3(O)[C@@H](O)[C@@H]4C[C@@]2(O)[C@@](O)(C(=O)O4)[C@H]3C(=O)C2=CC=CC=C2)=C1 | Koser, Lilla; Grassin, Corentin; Merten, Christian; Bach, Thorsten Absolute Configuration of the Polyketide Natural Product (-)-Enterocin. Organic Letters 2022 24 (38) 6903-6907. DOI: 10.1021/acs.orglett.2c02525 PMID: 36130083 | ||
