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
Status
Active
Exact Mass
Calculate m/z
294.13147
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Reference
Astonishing diversity of natural surfactants:
1. Glycosides of fatty acids and alcohols
Valery M. Dembitsky, LIPIDS
Volume 39, Number 10, 933-953 (2004)

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

Other Databases

CHEBI ID
PubChem CID

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