Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA020328
PROPERTIES
| NPAID | NPA020328 |
|---|---|
| CLUSTER ID | 6440 |
| NODE ID | 4453 |
| NAME | Kedarcidin |
| FORMULA | C53H60ClN3O16 |
| MOLECULAR WEIGHT (Da) | 1030.5210 |
| ACCURATE MASS (Da) | 1029.3662 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Streptoalloteichus |
| ORIGIN SPECIES | sp. (ATCC 53650) |
| InChIKey | GFTRTMUGNRZABD-DIKUUKFSSA-N |
| InChI | InChI=1S/C53H60ClN3O16/c1-25(2)67-38-18-29-17-35(58)33(21-32(29)45(64-8)46(38)65-9)50(61)56-34-20-31-15-16-37(49(54)55-31)70-39-19-30-14-13-28(40(24-66-51(34)62)71-42-22-36(59)44(57(6)7)26(3)68-42)11-10-12-41-53(30,73-41)48(39)72-43-23-52(5,63)47(60)27(4)69-43/h11,15-19,21,25-27,34,36,39-44,47-48,58-60,63H,20,22-24H2,1-9H3,(H,56,61)/b28-11+/t26?,27?,34?,36?,39?,40?,41?,42?,43?,44?,47?,48-,52?,53+/m0/s1 |
| SMILES | COC1=C(OC)C2=CC(C(=O)NC3CC4=NC(Cl)=C(C=C4)OC4C=C5C#C/C(=C\C#CC6O[C@]56[C@H]4OC4CC(C)(O)C(O)C(C)O4)C(OC4CC(O)C(N(C)C)C(C)O4)COC3=O)=C(O)C=C2C=C1OC(C)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Leet, JE; Schroeder, DR; Hofstead, SJ; Golik, J; Colson, KL; Huang, S; Klohr, SE; Doyle, TW; Matson, JA Kedarcidin, a new chromoprotein antitumor antibiotic: structure elucidation of kedarcidin chromophore Journal of the American Chemical Society 1992 114 (20) 7946-7948. | ||
|---|---|---|---|
| DOI | 10.1021/ja00046a071 | PMID | - |
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | CC1C(C(CC(O1)OC\2COC(=O)C(CC3=NC(=C(C=C3)OC4C=C5C#C/C2=C\C#CC6C5(C4OC7CC(C(C(O7)C)O)(C)O)O6)Cl)NC(=O)C8=C(C=C9C=C(C(=C(C9=C8)OC)OC)OC(C)C)O)O)N(C)C | Leet, JE; Schroeder, DR; Hofstead, SJ; Golik, J; Colson, KL; Huang, S; Klohr, SE; Doyle, TW; Matson, JA Kedarcidin, a new chromoprotein antitumor antibiotic: structure elucidation of kedarcidin chromophore Journal of the American Chemical Society 1992 114 (20) 7946-7948. DOI: 10.1021/ja00046a071 | ||
| 2 | COC1=C(OC)C2=CC(C(=O)NC3CC4=NC(Cl)=C(C=C4)OC4C=C5C#C/C(=C\C#CC6O[C@]56[C@H]4OC4CC(C)(O)C(O)C(C)O4)C(OC4CC(O)C(N(C)C)C(C)O4)COC3=O)=C(O)C=C2C=C1OC(C)C | Ren, Feng; Hogan, Philip C; Anderson, Alan J; Myers, Andrew G Kedarcidin chromophore: synthesis of its proposed structure and evidence for a stereochemical revision. Journal of the American Chemical Society 2007 129 (17) 5381-3. DOI: 10.1021/ja071205b PMID: 17417855 | ||
