Structure Database (LMSD)

HO O O O O HO HO OH
Common Name
1-O-alpha-D-glucopyranosyl-(2-tetradecanoyloxy)-eicosan-1-ol
Systematic Name
1-O-α-D-glucopyranosyl-(2-tetradecanoyloxy)-eicosan-1-ol
Synonyms
LM ID
LMFA13010003
Formula
C40H78O8
Exact Mass
Calculate m/z
686.56967
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty acyl glycosides [FA13]
Fatty acyl glycosides of mono- and disaccharides [FA1301]
Fatty esters [FA07]
Fatty acid estolides [FA0709]

String Representations

InChiKey (Click to copy)
PMKXORXRGNPVFB-QTDGBWOYSA-N
InChi (Click to copy)
InChI=1S/C40H78O8/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-34(33-46-40-39(45)38(44)37(43)35(32-41)48-40)47-36(42)31-29-27-25-23-20-14-12-10-8-6-4-2/h34-35,37-41,43-45H,3-33H2,1-2H3/t34?,35-,37-,38+,39-,40+/m1/s1
SMILES (Click to copy)
O(C(CCCCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C(=O)CCCCCCCCCCCCC

References

Comments
Submitted by Henry Boumann, Netherlands.

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Roseiflexus castenholzii (#120962)
Chloroflexia (#32061)
Alkane-1,2-diol-based glycosides and fatty glycosides and wax esters in Roseiflexus castenholzii and hot spring microbial mats.,
Arch Microbiol, 2002
Pubmed ID: 12189424

Other Databases

PubChem CID
42607337

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 1
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 755.88
Topological Polar Surface Area 127.75
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 11.36
Molar Refractivity 198.89

Admin

Created at
-
Updated at
14th Aug 2021