input word = C00039115

Metabolite InformationStructural formula
Name Epibreynin D
(-)-Epibreynin D
Formula C40H56O23S
Mw 936.29330883
CAS RN 942228-19-5
C_ID C00039115 ,
InChIKey AXXVIFVEPZSWNX-BNSPPBRINA-N
InChICode InChI=1S/C40H56O23S/c1-13-11-55-39(9-19(13)58-34(51)16-4-6-17(42)7-5-16)38(52)40(53)22(43)8-18-21(12-64(54)32(18)33(40)63-39)60-37-31(27(48)24(45)15(3)57-37)62-36-29(50)30(25(46)20(10-41)59-36)61-35-28(49)26(47)23(44)14(2)56-35/h4-7,13-15,18-33,35-37,41-50,53H,8-12H2,1-3H3/t13-,14+,15-,18-,19+,20-,21+,22+,23+,24-,25-,26-,27+,28-,29-,30+,31-,32+,33-,35+,36+,37+,39+,40-,64-/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]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePhyllanthaceaeBreynia fruticosa Ref.
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