input word = C00063984

Metabolite InformationStructural formula
Name Saponin 3
Formula C52H86O21
Mw 1046.56615981
CAS RN 1639058-41-5
C_ID C00063984
InChIKey DAQRWQTXURYXIW-XKOPQHLKSA-N
InChICode InChI=1S/C52H86O21/c1-23-32(57)36(61)39(64)44(68-23)72-40-35(60)25(18-53)69-45(41(40)73-43-37(62)33(58)24(55)19-65-43)70-26-20-66-42(38(63)34(26)59)71-31-10-11-48(5)27(46(31,2)3)8-12-49(6)28(48)9-13-52-29-16-47(4,21-54)14-15-51(29,22-67-52)30(56)17-50(49,52)7/h23-45,53-64H,8-22H2,1-7H3/t23-,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,38+,39+,40-,41+,42-,43-,44-,45-,47-,48-,49+,50-,51+,52-/m0/s1
SMILES CC1OC(OC2C(O)C(CO)OC(OC3COC(OC4CCC5(C)C(CCC6(C)C5CCC57OCC8(CCC(C)(CO)CC85)C(O)CC67C)C4(C)C)C(O)C3O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAnthericaceaeChlorophytum comosum Ref.
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