input word = C00059356

Metabolite InformationStructural formula
Name Licorice saponin D3
Formula C50H76O21
Mw 1012.48790949
CAS RN 118536-87-1
C_ID C00059356
InChIKey USBWWSIEUOUQTH-UHFFFAOYSA-N
InChICode InChI=1S/C50H76O21/c1-20-28(52)29(53)34(58)41(65-20)70-38-33(57)31(55)36(40(61)62)69-43(38)71-37-32(56)30(54)35(39(59)60)68-42(37)67-26-13-14-48(7)24(45(26,3)4)12-15-50(9)25(48)11-10-22-23-18-46(5,44(63)64)19-27(66-21(2)51)47(23,6)16-17-49(22,50)8/h10,20,23-38,41-43,52-58H,11-19H2,1-9H3,(H,59,60)(H,61,62)(H,63,64)/t20-,23-,24-,25+,26-,27+,28-,29+,30-,31-,32-,33-,34+,35-,36-,37+,38+,41-,42+,43-,46-,47+,48-,49+,50+/m0/s1
SMILES CC(=O)OC1CC(C)(C(=O)O)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC12C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeGlycyrrhiza uralensis Ref.
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