Structure Database (LMSD)

Common Name
11-methyl-1,2-heptadecanediol
Systematic Name
11-methylheptadecane-1,2-diol
Synonyms
LM ID
LMFA05000072
Formula
C18H38O2
Exact Mass
Calculate m/z
286.287181
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)
CMLNPCMUDFVTRF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H38O2/c1-3-4-5-10-13-17(2)14-11-8-6-7-9-12-15-18(20)16-19/h17-20H,3-16H2,1-2H3
SMILES (Click to copy)
C(C)CCCCC(C)CCCCCCCCC(O)CO

Other Databases

PubChem CID
42607318

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 5.64
Molar Refractivity 88.95

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Updated at
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