input word = C00039116

Metabolite InformationStructural formula
Name Epibreynin E
(+)-Epibreynin E
Formula C34H46O19S
Mw 790.23540002
CAS RN 942228-20-8
C_ID C00039116 ,
InChIKey WUZPPQVIOBHGNW-HKGWEFKQNA-N
InChICode InChI=1S/C34H46O19S/c1-12-10-47-33(8-17(12)49-29(43)14-3-5-15(36)6-4-14)32(44)34(45)20(37)7-16-19(11-54(46)27(16)28(34)53-33)51-31-26(24(41)21(38)13(2)48-31)52-30-25(42)23(40)22(39)18(9-35)50-30/h3-6,12-13,16-28,30-31,35-42,45H,7-11H2,1-2H3/t12-,13-,16-,17+,18-,19+,20+,21-,22-,23+,24+,25-,26-,27+,28-,30+,31+,33+,34-,54+/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)O)O)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePhyllanthaceaeBreynia fruticosa Ref.
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