Structure Database (LMSD)

Common Name
15-methyl-1,2-heneicosanediol
Systematic Name
15-methylheneicosane-1,2-diol
Synonyms
LM ID
LMFA05000080
Formula
C22H46O2
Exact Mass
Calculate m/z
342.34978
Sum Composition
FOH 22:0;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)
HVCZYABNQXPMMX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H46O2/c1-3-4-5-14-17-21(2)18-15-12-10-8-6-7-9-11-13-16-19-22(24)20-23/h21-24H,3-20H2,1-2H3
SMILES (Click to copy)
C(CCCCC)C(C)CCCCCCCCCCCCC(O)CO

Other Databases

CHEBI ID
138423
PubChem CID
42607323

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 406.74
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.20
Molar Refractivity 107.42

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Updated at
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