Structure Database (LMSD)

O O OH O OH HO
Common Name
Sorbitan palmitate
Systematic Name
2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl hexadecanoate
Synonyms
LM ID
LMFA07011019
Formula
C22H42O6
Exact Mass
Calculate m/z
402.29814
Sum Composition
WE 22:1;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]
Hydroxy fatty acids [FA0105]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
IYFATESGLOUGBX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3
SMILES (Click to copy)
O(C(CCCCCCCCCCCCCCC)=O)CC(C1OCC(O)C1O)O

References

Other Databases

HMDB ID
HMDB0029887
CHEBI ID
170910
PubChem CID
4122814

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 1
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 426.90
Topological Polar Surface Area 98.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 5.21
Molar Refractivity 112.06

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Created at
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Updated at
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