Structure Database (LMSD)

Common Name
2S,3R-didecanoyl-docosane-2,3-diol
Systematic Name
2S,3R-didecanoyl-docosane-2,3-diol
Synonyms
LM ID
LMFA07020001
Formula
C42H82O4
Exact Mass
Calculate m/z
650.62131
Sum Composition
WD 42:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax diesters [FA0702]

String Representations

InChiKey (Click to copy)
HUAWYSBBXLTGLE-IOLBBIBUSA-N
InChi (Click to copy)
InChI=1S/C42H82O4/c1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-30-33-36-40(46-42(44)38-35-32-28-16-13-10-7-3)39(4)45-41(43)37-34-31-27-15-12-9-6-2/h39-40H,5-38H2,1-4H3/t39-,40+/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCC[C@](OC(CCCCCCCCC)=O)([H])[C@](OC(CCCCCCCCC)=O)([H])C

Other Databases

KEGG ID
C13822
CHEBI ID
34312
PubChem CID
5388883

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 765.04
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 14.73
Molar Refractivity 200.46

Admin

Created at
-
Updated at
25th Jul 2022