Structure Database (LMSD)

Common Name
13-methyl-1,2-eicosanediol
Systematic Name
13-methyleicosane-1,2-diol
Synonyms
LM ID
LMFA05000077
Formula
C21H44O2
Exact Mass
Calculate m/z
328.33413
Sum Composition
FOH 21:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

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)
HLXVHSPYYLVOJR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H44O2/c1-3-4-5-10-13-16-20(2)17-14-11-8-6-7-9-12-15-18-21(23)19-22/h20-23H,3-19H2,1-2H3
SMILES (Click to copy)
C(CCCC)CCC(C)CCCCCCCCCCC(O)CO

Other Databases

PubChem CID
42607321

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 389.44
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 6.81
Molar Refractivity 102.80

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