input word = C00063855

Metabolite InformationStructural formula
Name 13-[(2-O-(6-O-beta-D-Glucopyranosyl)-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]kaur-16-en-18-oic acid beta-D-glucopyranosyl ester
Formula C44H70O23
Mw 966.43078855
CAS RN 141847-44-1
C_ID C00063855
InChIKey BQHYXTYNWYCUPT-QMEMPQSWSA-N
InChICode InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(58)29(53)25(49)19(13-46)62-38)23(43)6-10-44(17,16-43)67-39-35(31(55)26(50)20(14-47)63-39)65-37-33(57)30(54)27(51)21(64-37)15-60-36-32(56)28(52)24(48)18(12-45)61-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38+,39+,41-,42-,43-,44+/m1/s1
SMILES C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C3
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeStevia rebaudiana Ref.
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