Structure Database (LMSD)

O O O HO
Common Name
Stearoyllactic acid
Systematic Name
2-(octadecanoyloxy)propanoic acid
Synonyms
LM ID
LMFA07011021
Formula
C21H40O4
Exact Mass
Calculate m/z
356.29266
Sum Composition
WE 21:1;O2
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]

String Representations

InChiKey (Click to copy)
QMGGUIASDZZMHS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24/h19H,3-18H2,1-2H3,(H,23,24)
SMILES (Click to copy)
O=C(C(OC(=O)CCCCCCCCCCCCCCCCC)C)O

References

Other Databases

HMDB ID
HMDB0033372
CHEBI ID
169845
PubChem CID
86677

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 401.74
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.55
Molar Refractivity 103.25

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Created at
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Updated at
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