Structure Database (LMSD)

OH O OH
Common Name
DL-13-hydroxy stearic acid
Systematic Name
13-hydroxy-octadecanoic acid
Synonyms
LM ID
LMFA02000131
Formula
C18H36O3
Exact Mass
Calculate m/z
300.266445
Sum Composition
FA 18:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
MRWKWISFCDSNQN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H36O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)
SMILES (Click to copy)
C(CCCCCCCCCC(O)CCCCC)CC(=O)O

References

Other Databases

HMDB ID
HMDB0061662
CHEBI ID
136406
PubChem CID
5282911

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 343.69
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.59
Molar Refractivity 89.08

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Created at
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Updated at
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