Structure Database (LMSD)

Common Name
1,2-heneicosanediol
Systematic Name
heneicosane-1,2-diol
Synonyms
LM ID
LMFA05000079
Formula
C21H44O2
Exact Mass
Calculate m/z
328.33413
Sum Composition
FOH 21:0;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)
ITFHSQPJHPCIPS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22/h21-23H,2-20H2,1H3
SMILES (Click to copy)
C(CCCCC)CCCCCCCCCCCCCC(O)CO

Other Databases

PubChem CID
22456580

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 389.44
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 6.95
Molar Refractivity 102.87

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