input word = C00064583

Metabolite InformationStructural formula
Name Scrophuloside B4
Formula C42H48O18
Mw 840.28406473
CAS RN 861885-74-7
C_ID C00064583
InChIKey FLAHDRJIGYMBNF-RHHCUTRASA-N
InChICode InChI=1S/C42H48O18/c1-21-34(56-28(46)16-12-24-9-13-25(51-3)14-10-24)36(57-29(47)15-11-23-7-5-4-6-8-23)37(54-22(2)45)41(53-21)58-35-26-17-18-52-39(30(26)42(20-44)38(35)60-42)59-40-33(50)32(49)31(48)27(19-43)55-40/h4-18,21,26-27,30-41,43-44,48-50H,19-20H2,1-3H3/b15-11+,16-12+/t21-,26+,27+,30+,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41-,42+/m0/s1
SMILES COc1ccc(C=CC(=O)OC2C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C(OC(C)=O)C2OC(=O)C=Cc2ccccc2)cc1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeScrophulariaceaeScrophularia amplexicaulis Ref.
PlantaeScrophulariaceaeScrophularia ningpoensis Ref.
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