Structure Database (LMSD)

Common Name
iso-1,2-octadecanediol
Systematic Name
2-methylheptadecane-1,2-diol
Synonyms
LM ID
LMFA05000070
Formula
C18H38O2
Exact Mass
Calculate m/z
286.28718
Sum Composition
FOH 18:0;O
Status
Curated
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)
UVWGPURJCQCTFD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2,20)17-19/h19-20H,3-17H2,1-2H3
SMILES (Click to copy)
C(C)CCCCCCCCCCCCCC(O)(C)CO

Other Databases

PubChem CID
42607317

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 337.54
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 5.78
Molar Refractivity 89.02

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Updated at
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