LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Rebaudioside F

Systematic Name

Synonyms

LM ID

LMPR01040140

Formula

C₄₃H₆₈O₂₂

Exact Mass

Calculate m/z

936.42023

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

HYLAUKAHEAUVFE-AVBZULRRSA-N

InChi (Click to copy)

InChI=1S/C43H68O22/c1-17-11-42-9-5-22-40(2,7-4-8-41(22,3)39(57)64-37-32(56)29(53)26(50)20(13-45)60-37)23(42)6-10-43(17,16-42)65-38-34(63-35-30(54)24(48)18(47)15-58-35)33(27(51)21(14-46)61-38)62-36-31(55)28(52)25(49)19(12-44)59-36/h18-38,44-56H,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+,40-,41-,42-,43+/m1/s1

SMILES (Click to copy)

[C@@]123CC([C@](O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O)CO)(CC[C@@]1([H])[C@]1(C)CCC[C@@](C)(C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=O)[C@@]1([H])CC2)C3)=C

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

Other Databases

PubChem CID

72941817

Calculated Physicochemical Properties

Heavy Atoms 65

Rings 8

Aromatic Rings 0

Rotatable Bonds 12

Van der Waals Molecular Volume 841.68

Topological Polar Surface Area 362.18

Hydrogen Bond Donors 13

Hydrogen Bond Acceptors 22

logP 2.39

Molar Refractivity 225.22

Admin

Created at

22nd Apr 2021

Updated at