Structure Database (LMSD)

Common Name
Butyl 3-O-beta-D-glucopyranosyl-butanoate
Systematic Name
Butyl 3-O-β-D-glucopyranosyl-butanoate
Synonyms
LM ID
LMFA13010043
Formula
C14H26O8
Exact Mass
Calculate m/z
322.16277
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
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)
YUPCLHHTUNDMAN-IVZJBRGWSA-N
InChi (Click to copy)
InChI=1S/C14H26O8/c1-3-4-5-20-10(16)6-8(2)21-14-13(19)12(18)11(17)9(7-15)22-14/h8-9,11-15,17-19H,3-7H2,1-2H3/t8?,9-,11-,12+,13-,14-/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)OCCCC)C

Other Databases

PubChem CID
56936277

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 306.08
Topological Polar Surface Area 127.75
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 1.21
Molar Refractivity 78.85

Admin

Created at
-
Updated at
13th Sep 2021