input word = C00050277

Metabolite InformationStructural formula
Name Brodiosaponin A
(-)-Brodiosaponin A
Formula C44H70O20
Mw 918.44604468
CAS RN 189351-04-0
C_ID C00050277 ,
InChIKey MJVNBZSWECNFRZ-RVQFAKPYNA-N
InChICode InChI=1S/C44H70O20/c1-15-13-58-44(38(56)29(15)49)16(2)28-24(64-44)10-21-20-7-6-18-8-19(46)9-27(42(18,4)22(20)11-26(48)43(21,28)5)61-41-37(63-40-35(55)33(53)30(50)17(3)59-40)36(32(52)25(12-45)60-41)62-39-34(54)31(51)23(47)14-57-39/h6,15-17,19-41,45-56H,7-14H2,1-5H3/t15-,16+,17+,19-,20-,21+,22+,23-,24+,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37-,38+,39+,40+,41+,42+,43-,44+/m1/s1
SMILES C1[C@@H](CC2=CC[C@H]3[C@@H]([C@]2([C@@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)CO)C)C[C@H]([C@]1([C@H]3C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@H]([C@@H]([C@@H]1O)O)C)C)C)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeThemidaceaeBrodiaea californica Ref.
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OrganismBrodiaea californica
ReferenceMimaki,J.Nat.Prod.,60,(1997),592