input word = C00039119

Metabolite InformationStructural formula
Name Epibreynin H
(-)-Epibreynin H
Formula C47H68O28S
Mw 1112.36178232
CAS RN 942228-24-2
C_ID C00039119 ,
InChIKey UIPAARDLEGMHCG-BRQOQYOQNA-N
InChICode InChI=1S/C47H68O28S/c1-14-12-65-46(10-22(14)69-40(60)18-6-7-20(49)21(8-18)64-5)45(61)47(62)25(50)9-19-24(13-76(63)38(19)39(47)75-46)71-43-36(32(57)28(53)17(4)68-43)73-44-37(74-42-34(59)31(56)27(52)16(3)67-42)35(29(54)23(11-48)70-44)72-41-33(58)30(55)26(51)15(2)66-41/h6-8,14-17,19,22-39,41-44,48-59,62H,9-13H2,1-5H3/t14-,15+,16+,17-,19-,22+,23-,24+,25+,26+,27+,28-,29-,30-,31-,32+,33-,34-,35+,36-,37-,38+,39-,41+,42+,43+,44+,46+,47-,76-/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(c(c1)OC)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]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePhyllanthaceaeBreynia fruticosa Ref.
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