Structure Database (LMSD)

Common Name
iso-1,2-heptadecanediol
Systematic Name
2-methylhexadecane-1,2-diol
Synonyms
LM ID
LMFA05000069
Formula
C17H36O2
Exact Mass
Calculate m/z
272.27153
Sum Composition
FOH 17:0;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)
BGKYMSPWHCZNLU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2,19)16-18/h18-19H,3-16H2,1-2H3
SMILES (Click to copy)
CCCCCCCCCCCCCCC(O)(C)CO

Other Databases

PubChem CID
42607316

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 320.24
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 5.39
Molar Refractivity 84.41

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