input word = C00064095

Metabolite InformationStructural formula
Name Rebaudioside S
Formula C44H70O22
Mw 950.43587392
CAS RN 1931085-11-8
C_ID C00064095
InChIKey NRSXCPNXINOJRJ-WCFHDFSKSA-N
InChICode InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-34(30(54)26(50)20(14-46)61-38)63-36-32(56)28(52)24(48)18(2)59-36)23(43)7-11-44(17,16-43)66-39-35(31(55)27(51)21(15-47)62-39)64-37-33(57)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3/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-/m0/s1
SMILES C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5OC5OC(C)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C3
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeStevia rebaudiana Ref.
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