Structure Database (LMSD)

OH OH O OH
Common Name
12,13-dihydroxy stearic acid
Systematic Name
12,13-dihydroxy-octadecanoic acid
Synonyms
LM ID
LMFA02000146
Formula
C18H36O4
Exact Mass
Calculate m/z
316.26136
Sum Composition
FA 18:0;O2
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)
PEUSBAXOWSDDBR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H36O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)
SMILES (Click to copy)
C(CCCC)C(O)C(O)CCCCCCCCCCC(=O)O

References

Other Databases

CHEBI ID
186713
PubChem CID
5282931

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 352.48
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.85
Molar Refractivity 90.99

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Created at
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Updated at
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