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
Status
Active
Exact Mass
Calculate m/z
650.62131
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

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

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Created at
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Updated at
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