Structure Database (LMSD)

Common Name
2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S,3R-dihydroxynonanoic acid
Systematic Name
2-O-(β-D-galactopyranosyl-(1->6)-β-D-galactopyranosyl) 2S,3R-dihydroxynonanoic acid
Synonyms
LM ID
LMFA13010051
Formula
C21H38O14
Exact Mass
Calculate m/z
514.22616
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
Lichtheimia corymbifera (#42458)
Mucoromycetes (#2212703)
Astonishing diversity of natural surfactants: 1. Glycosides of fatty acids and alcohols.,
Lipids, 2004
Pubmed ID: 15691016

String Representations

InChiKey (Click to copy)
WPSTUWWBZDHAAE-IFBHHZPISA-N
InChi (Click to copy)
InChI=1S/C21H38O14/c1-2-3-4-5-6-9(23)18(19(30)31)35-21-17(29)15(27)13(25)11(34-21)8-32-20-16(28)14(26)12(24)10(7-22)33-20/h9-18,20-29H,2-8H2,1H3,(H,30,31)/t9-,10-,11-,12+,13+,14+,15+,16-,17-,18+,20-,21+/m1/s1
SMILES (Click to copy)
O[C@@H]1[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)O[C@H]1O[C@H](C(=O)O)[C@H](O)CCCCCC

Other Databases

PubChem CID
56936285

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 2
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 467.56
Topological Polar Surface Area 240.20
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 0.42
Molar Refractivity 120.80

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Created at
-
Updated at
11th May 2021