Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
WARNING - This compound is excluded from the NP Atlas. The information displayed is for reference only.
Reason: Structure flagged during revision as not known
Citation: Ding, Jiaming; Smith, Amos B Total Synthesis of the Reported Structure of Neaumycin B. Journal of the American Chemical Society 2023 145 (33) 18240-18246. DOI: 10.1021/jacs.3c06573
COMPOUND NPA030685
PROPERTIES
| NPAID | NPA030685 |
|---|---|
| CLUSTER ID | None |
| NODE ID | None |
| NAME | Neaumycin B |
| FORMULA | C50H82O12 |
| MOLECULAR WEIGHT (Da) | 875.1940 |
| ACCURATE MASS (Da) | 874.5806 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Micromonospora |
| ORIGIN SPECIES | sp. |
| InChIKey | CEKMNIVGALMMNA-DDGQKWBOSA-N |
| InChI | InChI=1S/C50H82O12/c1-11-18-34(5)47-49(60-47)48(58-10)36(7)42-21-17-26-50(61-42)30-45-35(6)44(62-50)29-40(53)31(2)19-15-13-12-14-16-20-43(57-9)41(54)28-39(52)32(3)22-24-37(56-8)27-38(51)33(4)23-25-46(55)59-45/h12-16,19,22-25,31-45,47-49,51-54H,11,17-18,20-21,26-30H2,1-10H3/b13-12+,16-14+,19-15+,24-22+,25-23+/t31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41-,42-,43-,44-,45-,47+,48-,49-,50+/m1/s1 |
| SMILES | CCC[C@@H](C)[C@@H]1O[C@H]1[C@H](OC)[C@@H](C)[C@H]1CCC[C@]2(C[C@H]3OC(=O)/C=C/[C@@H](C)[C@H](O)C[C@@H](OC)/C=C/[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](OC)C/C=C/C=C/C=C/[C@@H](C)[C@@H](O)C[C@@H](O2)[C@H]3C)O1 |
ORIGINAL ISOLATION REFERENCE
| CITATION | Kim, MC; Machado, H; Jang, KH; Trzoss, L; Jensen, PR; Fenical, W Integration of Genomic Data with NMR Analysis Enables Assignment of the Full Stereostructure of Neaumycin B, a Potent Inhibitor of Glioblastoma from a Marine-Derived Micromonospora. Journal of the American Chemical Society 2018 140 (34) 10775-10784. | ||
|---|---|---|---|
| DOI | 10.1021/jacs.8b04848 | PMID | 30085661 |
