LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Rebaudioside O

Systematic Name

Synonyms

LM ID

LMPR01040139

Formula

C₆₂H₁₀₀O₃₇

Exact Mass

Calculate m/z

1436.594355

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Main

Classification

String Representations

InChiKey (Click to copy)

KTOQMKFUTRIEQB-GXSUQLSCSA-N

InChi (Click to copy)

InChI=1S/C62H100O37/c1-20-12-61-10-6-28-59(3,29(61)7-11-62(20,19-61)99-57-50(97-54-44(83)40(79)34(73)25(16-66)90-54)48(36(75)27(18-68)92-57)95-53-43(82)39(78)33(72)24(15-65)89-53)8-5-9-60(28,4)58(85)98-56-49(47(35(74)26(17-67)91-56)94-52-42(81)38(77)32(71)23(14-64)88-52)96-55-45(84)46(30(69)21(2)86-55)93-51-41(80)37(76)31(70)22(13-63)87-51/h21-57,63-84H,1,5-19H2,2-4H3/t21-,22+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,59+,60+,61+,62-/m0/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)[C@@H](CO)O4)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]5O[C@H]([C@@H]([C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)[C@H]5O)O)C)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[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

92023639

Calculated Physicochemical Properties

Heavy Atoms 99

Rings 11

Aromatic Rings 0

Rotatable Bonds 21

Van der Waals Molecular Volume 1265.15

Topological Polar Surface Area 605.84

Hydrogen Bond Donors 22

Hydrogen Bond Acceptors 37

logP 1.41

Molar Refractivity 336.89

Admin

Created at

22nd Apr 2021

Updated at