Structure Database (LMSD)

Common Name
3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl) ethyl 3-hydroxyoctanoate
Systematic Name
3-O-(β-D-glucopyranosyl-(1->6)-β-D-glucopyranosyl) ethyl 3-hydroxyoctanoate
Synonyms
LM ID
LMFA13010044
Formula
C22H40O13
Exact Mass
Calculate m/z
512.246895
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty acyl glycosides [FA13]
Fatty acyl glycosides of mono- and disaccharides [FA1301]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Physalis peruviana (#126903)
Magnoliopsida (#3398)
Astonishing diversity of natural surfactants: 1. Glycosides of fatty acids and alcohols.,
Lipids, 2004
Pubmed ID: 15691016

String Representations

InChiKey (Click to copy)
QAIPLYVRKVVKMO-LVKFBHBHSA-N
InChi (Click to copy)
InChI=1S/C22H40O13/c1-3-5-6-7-11(8-14(24)31-4-2)33-22-20(30)18(28)16(26)13(35-22)10-32-21-19(29)17(27)15(25)12(9-23)34-21/h11-13,15-23,25-30H,3-10H2,1-2H3/t11?,12-,13-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)O1)C(CC(=O)OCC)CCCCC

Other Databases

PubChem CID
25087719

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 2
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 476.07
Topological Polar Surface Area 208.97
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 1.53
Molar Refractivity 123.77

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Created at
-
Updated at
14th May 2021