Structure Database (LMSD)

Common Name
Rebaudioside E
Systematic Name
Synonyms
LM ID
LMPR01040124
Formula
C44H70O23
Exact Mass
Calculate m/z
966.430795
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Stevia rebaudiana (#55670)
Magnoliopsida (#3398)
Steviol glycosides: chemical diversity, metabolism, and function.,
J Nat Prod, 2013
Pubmed ID: 23713723

String Representations

InChiKey (Click to copy)
RLLCWNUIHGPAJY-SFUUMPFESA-N
InChi (Click to copy)
InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/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 (Click to copy)
[C@@]123CC([C@](O[C@H]4[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)(CC[C@@]1([H])[C@]1(C)CCC[C@@](C)(C(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=O)[C@@]1([H])CC2)C3)=C

Other Databases

CHEBI ID
145018
PubChem CID
72710721

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 8
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 867.77
Topological Polar Surface Area 382.41
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 23
logP 2.04
Molar Refractivity 231.74

Admin

Created at
22nd Apr 2021
Updated at
22nd Apr 2021