input word = C00034976

Metabolite InformationStructural formula
Name Scropolioside B
Formula C41H46O17
Mw 810.27350005
CAS RN 116084-90-3
C_ID C00034976 ,
InChIKey PCHWYSGBVKSPAM-YHLNEPMPNA-N
InChICode InChI=1S/C41H46O17/c1-21-33(54-27(45)15-13-23-9-5-3-6-10-23)35(55-28(46)16-14-24-11-7-4-8-12-24)36(52-22(2)44)40(51-21)56-34-25-17-18-50-38(29(25)41(20-43)37(34)58-41)57-39-32(49)31(48)30(47)26(19-42)53-39/h3-18,21,25-26,29-40,42-43,47-49H,19-20H2,1-2H3/b15-13+,16-14+/t21-,25-,26+,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+/m0/s1
SMILES O1C=C[C@H]2[C@H]([C@@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@@]1([C@H]([C@H]2O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)OC(=O)/C=C/c2ccccc2)OC(=O)/C=C/c2ccccc2)OC(=O)C)O1)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeScrophulariaceaeScrophularia deserti Ref.
PlantaeScrophulariaceaeScrophularia lepidota Ref.
PlantaeScrophulariaceaeScrophularia ningpoensis Ref.
PlantaeScrophulariaceaeScrophularia scopolii Ref.
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