Structure Database (LMSD)

Common Name
Ethyl 3-O-beta-D-glucopyranosyl-butanoate
Systematic Name
Ethyl 3-O-β-D-glucopyranosyl-butanoate
Synonyms
LM ID
LMFA13010042
Formula
C12H22O8
Exact Mass
Calculate m/z
294.13147
Status
Active
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
Vasconcellea cundinamarcensis (#35926)
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)
HEBPYQNXDMDRKR-SXNZSZCHSA-N
InChi (Click to copy)
InChI=1S/C12H22O8/c1-3-18-8(14)4-6(2)19-12-11(17)10(16)9(15)7(5-13)20-12/h6-7,9-13,15-17H,3-5H2,1-2H3/t6?,7-,9-,10+,11-,12-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C(CC(=O)OCC)C

Other Databases

CHEBI ID
137839
PubChem CID
137333734

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 271.48
Topological Polar Surface Area 127.75
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 0.43
Molar Refractivity 69.62

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Created at
-
Updated at
14th Jun 2021