Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028548
PROPERTIES
| NPAID | NPA028548 |
|---|---|
| CLUSTER ID | 3745 |
| NODE ID | 2811 |
| NAME | 7-oxo-SD8 |
| FORMULA | C46H40ClNO18 |
| MOLECULAR WEIGHT (Da) | 930.2680 |
| ACCURATE MASS (Da) | 929.1934 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Streptomyces |
| ORIGIN SPECIES | coelicolor M1152ex1::12IΔC7 |
| InChIKey | TZISEEMOFSALAS-ZCHAMOBGSA-N |
| InChI | InChI=1S/C46H40ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,50,52,55-56,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4+,7-5+,10-8+,11-9+/t21-,27-,28-,30?,38-,43?,44?,45?,46?/m1/s1 |
| SMILES | CC(=O)O[C@@H]1[C@@H](C)O[C@@H](C2=C(O)C3=C(C=C2)C(=O)C24OC2(C3=O)C(O)CC2(O)CC(C)=CC(=O)C24O)C[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)NC1=C(O)C2=C(OC1=O)C(Cl)=C(O)C=C2 |
ORIGINAL ISOLATION REFERENCE
| CITATION | Schäfer M; Le TB; Hearnshaw SJ; Maxwell A; Challis GL; Wilkinson B; Buttner MJ SimC7 Is a Novel NAD(P)H-Dependent Ketoreductase Essential for the Antibiotic Activity of the DNA Gyrase Inhibitor Simocyclinone. Journal of Molecular Biology 2015 427 (12) 2192-2204. | ||
|---|---|---|---|
| DOI | 10.1016/j.jmb.2015.03.019 | PMID | 25861759 |
