Structure Database (LMSD)

Common Name
1-O-alpha-D-glucopyranosyl-1,2-eicosandiol
Systematic Name
1-O-α-D-glucopyranosyl-1,2-eicosandiol
Synonyms
LM ID
LMFA13010005
Formula
C26H52O7
Exact Mass
Calculate m/z
476.371305
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

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

String Representations

InChiKey (Click to copy)
NNSQMUPTXPAGLB-UJAKZALTSA-N
InChi (Click to copy)
InChI=1S/C26H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(28)20-32-26-25(31)24(30)23(29)22(19-27)33-26/h21-31H,2-20H2,1H3/t21?,22-,23-,24+,25-,26+/m1/s1
SMILES (Click to copy)
OC(CCCCCCCCCCCCCCCCCC)CO[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

PubChem CID
42607339

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 1
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 507.53
Topological Polar Surface Area 121.68
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 6.10
Molar Refractivity 133.94

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Created at
-
Updated at
13th Sep 2021