input word = C00039117

Metabolite InformationStructural formula
Name Epibreynin F
(-)-Epibreynin F
Formula C39H54O23S
Mw 922.27765877
CAS RN 942228-22-0
C_ID C00039117 ,
InChIKey XBNSOYXGOATVNN-XQNGAPFHNA-N
InChICode InChI=1S/C39H54O23S/c1-14-10-55-38(8-19(14)57-32(49)16-3-5-17(42)6-4-16)36(50)39(52)22(43)7-18-21(11-63(53)29(18)31(39)62-38)59-34-28(25(46)23(44)15(2)56-34)61-33-26(47)27(24(45)20(9-40)58-33)60-35-30(48)37(51,12-41)13-54-35/h3-6,14-15,18-31,33-35,40-48,51-52H,7-13H2,1-2H3/t14-,15-,18-,19+,20-,21+,22+,23-,24-,25+,26-,27+,28-,29+,30+,31-,33+,34+,35+,37-,38+,39-,63-/m1/s1
SMILES [C@H]12[C@H](C[C@@H]([C@]3([C@@H]1O[C@]1(C3=O)C[C@@H]([C@@H](CO1)C)OC(=O)c1ccc(cc1)O)O)O)[C@H](C[S@]2=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)O)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePhyllanthaceaeBreynia fruticosa Ref.
zoom in