Structure Database (LMSD)
Common Name
steviolbioside
Systematic Name
13-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-kaur-16-en-18-oic acid
Synonyms
3D model of steviolbioside
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
J Nat Prod, 2013
Pubmed ID:
23713723
DOI:
10.1021/np400203b
String Representations
InChiKey (Click to copy)
OMHUCGDTACNQEX-OSHKXICASA-N
InChi (Click to copy)
InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/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)=O)[C@@]1([H])CC2)C3)=C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
6
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
596.99
Topological Polar Surface Area
219.97
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
13
logP
3.52
Molar Refractivity
160.78
Admin
Created at
22nd Apr 2021
Updated at
22nd Apr 2021