input word = C00036075

Metabolite InformationStructural formula
Name Buddlejoside A3
Formula C33H42O17
Mw 710.24219992
CAS RN 140187-11-7
C_ID C00036075 ,
InChIKey YDMFEFFCWOVGRR-RMKNXTFCNA-N
InChICode InChI=1S/C33H42O17/c1-14-26(47-20(37)9-6-16-4-7-17(42-3)8-5-16)25(41)28(45-15(2)36)32(44-14)48-27-18-10-11-43-30(21(18)33(13-35)29(27)50-33)49-31-24(40)23(39)22(38)19(12-34)46-31/h4-11,14,18-19,21-32,34-35,38-41H,12-13H2,1-3H3/b9-6+/t14-,18-,19+,21-,22+,23-,24-,25-,26-,27+,28-,29-,30+,31-,32+,33+/m0/s1
SMILES COc1ccc(/C=C/C(=O)OC2C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C(OC(C)=O)C2O)cc1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeBuddlejaceaeBuddleja japonica Hemsl. Ref.
PlantaeScrophulariaceaeScrophularia nodosa L. Ref.
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OrganismBuddleja japonica Hemsl.
ReferenceHoughton,Phytochem.,64,(2003),485