Structure Database (LMSD)

Common Name
3-O-(alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranosyl) butyl 3S-hydroxybutanoate
Systematic Name
3-O-(α-L-arabinopyranosyl-(1->6)-β-D-glucopyranosyl) butyl 3S-hydroxybutanoate
Synonyms
LM ID
LMFA03120060
Formula
C19H34O12
Exact Mass
Calculate m/z
454.20503
Sum Composition
FA 19:2;O10
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Clavulones [FA0312]

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)
MLIAQAVEASULJH-CIRMENPFSA-N
InChi (Click to copy)
InChI=1S/C19H34O12/c1-3-4-5-27-12(21)6-9(2)30-19-17(26)15(24)14(23)11(31-19)8-29-18-16(25)13(22)10(20)7-28-18/h9-11,13-20,22-26H,3-8H2,1-2H3/t9-,10-,11+,13-,14+,15-,16+,17+,18-,19+/m0/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)O1)[C@H](CC(=O)OCCCC)C

Other Databases

PubChem CID
56935886

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 2
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 415.38
Topological Polar Surface Area 188.74
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 1.11
Molar Refractivity 108.01

Admin

Created at
-
Updated at
13th Sep 2021