Compounds
ID | Spectrum Quality | Annotated Name |
---|
COMPOUND NPA014583
PROPERTIES
NPAID | NPA014583 |
---|---|
CLUSTER ID | 92 |
NODE ID | 87 |
NAME | Epothilone G1 |
FORMULA | C26H39NO7 |
MOLECULAR WEIGHT (Da) | 477.5980 |
ACCURATE MASS (Da) | 477.2727 |
ORIGIN ORGANISM TYPE | Bacterium |
ORIGIN GENUS | Sorangium |
ORIGIN SPECIES | cellulosum |
InChIKey | VKTJUSLRQGGFQY-KKQRBIROSA-N |
InChI | InChI=1S/C26H39NO7/c1-14-8-7-9-19-21(33-19)11-20(15(2)10-18-13-32-17(4)27-18)34-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1 |
SMILES | C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=COC(=N3)C)/C |
ORIGINAL ISOLATION REFERENCE
CITATION | Hardt; Steinmetz; Gerth; Sasse; Reichenbach; Hoefle New natural epothilones from Sorangium cellulosum, strains So ce90/B2 and So ce90/D13: Isolation, structure elucidation, and SAR studies Journal of Natural Products 2001 64 (7) 847-856. | ||
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DOI | 10.1021/np000629f | PMID | 11473410 |