Structure Database (LMSD)

Common Name
1-O-alpha-D-glucopyranosyl-(2-hexadecanoyloxy)-eicosan-1-ol
Systematic Name
1-O-α-D-glucopyranosyl-(2-hexadecanoyloxy)-eicosan-1-ol
Synonyms
LM ID
LMFA13010004
Formula
C42H82O8
Exact Mass
Calculate m/z
714.60097
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

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)
UYWVHVKHISMCFK-XQVFLINASA-N
InChi (Click to copy)
InChI=1S/C42H82O8/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-36(35-48-42-41(47)40(46)39(45)37(34-43)50-42)49-38(44)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h36-37,39-43,45-47H,3-35H2,1-2H3/t36?,37-,39-,40+,41-,42+/m1/s1
SMILES (Click to copy)
O(C(CCCCCCCCCCCCCCCCCC)CO[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C(=O)CCCCCCCCCCCCCCC

Other Databases

PubChem CID
42607338

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 1
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 790.48
Topological Polar Surface Area 127.75
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 12.14
Molar Refractivity 208.13

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Created at
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Updated at
31st Aug 2021