input word = C00016768

Metabolite InformationStructural formula
Name Cinerubin R
Formula C42H51NO15
Mw 809.32586997
CAS RN 147657-35-0
C_ID C00016768 ,
InChIKey HIMMZWQWBNOPJH-UHFFFAOYNA-N
InChICode InChI=1S/C42H51NO15/c1-8-42(51)17-28(32-21(36(42)41(50)52-7)15-22-33(38(32)48)39(49)35-26(46)10-9-25(45)34(35)37(22)47)57-31-16-23(43(5)6)40(20(4)55-31)58-30-14-12-27(19(3)54-30)56-29-13-11-24(44)18(2)53-29/h9-11,13,15,18-20,23,27-31,36,40,45-46,48,51H,8,12,14,16-17H2,1-7H3/t18-,19-,20+,23-,27+,28+,29+,30+,31-,36+,40+,42+/m0/s1
SMILES C1=C[C@H](O[C@H](C1=O)C)O[C@H]1[C@@H](O[C@@H](CC1)O[C@@H]1[C@H](O[C@H](C[C@@H]1N(C)C)O[C@@H]1C[C@]([C@H](c2c1c(c1c(c2)C(=O)c2c(C1=O)c(ccc2O)O)O)C(=O)OC)(O)CC)C)C
Start Substs in Alk. Biosynthesis (Prediction) L-Tyr L-Lys Secologanin
Organism
Kingdom Family Species Reference
BacteriaStreptomycetaceaeStreptomyces eurythermus H1715MY2 Ref.
zoom in