Structure Database (LMSD)

Common Name
Tetrapedic acid B
Systematic Name
3R,7R-dihydroxy-docosanoic acid
Synonyms
LM ID
LMFA01050425
Formula
C22H44O4
Exact Mass
Calculate m/z
372.32396
Sum Composition
FA 22:0;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]
Docosanoids [FA04]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Tetrapedia diversipes (#889126)
Insecta (#50557)
Byrsonic acid--the clue to floral mimicry involving oil-producing flowers and oil-collecting bees.,
J Chem Ecol, 2007
Pubmed ID: 17530390

String Representations

InChiKey (Click to copy)
FCJIICMIGKVTBE-NHCUHLMSSA-N
InChi (Click to copy)
InChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(23)17-15-18-21(24)19-22(25)26/h20-21,23-24H,2-19H2,1H3,(H,25,26)/t20-,21-/m1/s1
SMILES (Click to copy)
C(C[C@H](O)CCC[C@H](O)CCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
73242166

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 421.68
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 6.41
Molar Refractivity 109.45

Admin

Created at
-
Updated at
-