LIPID MAPS

Structure Database (LMSD)

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Common Name

Rebaudioside K

Systematic Name

Synonyms

LM ID

LMPR01040135

Formula

C₅₀H₈₀O₂₇

Exact Mass

Calculate m/z

1112.488705

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

LASZCLVLJHQWST-DJDMUFINSA-N

InChi (Click to copy)

InChI=1S/C50H80O27/c1-18-12-49-10-6-24-47(3,8-5-9-48(24,4)46(67)76-44-39(34(63)29(58)22(15-53)71-44)74-43-37(66)33(62)28(57)21(14-52)70-43)25(49)7-11-50(18,17-49)77-45-40(75-41-35(64)31(60)26(55)19(2)68-41)38(30(59)23(16-54)72-45)73-42-36(65)32(61)27(56)20(13-51)69-42/h19-45,51-66H,1,5-17H2,2-4H3/t19-,20+,21+,22+,23+,24-,25-,26-,27+,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+,41-,42-,43-,44-,45-,47+,48+,49+,50-/m0/s1

SMILES (Click to copy)

[C@@]123CC([C@](O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O[C@@H]4O[C@H]([C@@H]([C@@H](O)[C@H]4O)O)C)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]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

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

101797532

Calculated Physicochemical Properties

Heavy Atoms 77

Rings 9

Aromatic Rings 0

Rotatable Bonds 15

Van der Waals Molecular Volume 994.37

Topological Polar Surface Area 443.40

Hydrogen Bond Donors 16

Hydrogen Bond Acceptors 27

logP 2.32

Molar Refractivity 265.52

Admin

Created at

22nd Apr 2021

Updated at