Structure Database (LMSD)

Common Name
13-methyl-1,2-nonadecanediol
Systematic Name
13-methylnonadecane-1,2-diol
Synonyms
LM ID
LMFA05000075
Formula
C20H42O2
Exact Mass
Calculate m/z
314.31848
Sum Composition
FOH 20:0;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)
RZTUZBQLMLKAGT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H42O2/c1-3-4-5-12-15-19(2)16-13-10-8-6-7-9-11-14-17-20(22)18-21/h19-22H,3-18H2,1-2H3
SMILES (Click to copy)
C(CCC)CCC(C)CCCCCCCCCCC(O)CO

Other Databases

PubChem CID
42607320

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 372.14
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 6.42
Molar Refractivity 98.19

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Updated at
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