Structure Database (LMSD)

O O OH O OH HO
Common Name
Sorbitan oleate
Systematic Name
2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl (9E)-octadec-9-enoate
Synonyms
LM ID
LMFA07011018
Formula
C24H44O6
Exact Mass
Calculate m/z
428.31379
Sum Composition
WE 24:2;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
NWGKJDSIEKMTRX-MDZDMXLPSA-N
InChi (Click to copy)
InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9+
SMILES (Click to copy)
O(C(CCCCCCC/C=C/CCCCCCCC)=O)CC(C1OCC(O)C1O)O

References

Other Databases

HMDB ID
HMDB0029886
CHEBI ID
172670
PubChem CID
5385498

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 1
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 458.86
Topological Polar Surface Area 98.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 5.76
Molar Refractivity 121.20

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Created at
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Updated at
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