Structure Database (LMSD)

Common Name
12-oxo-13-hydroxy-9Z-oleic acid
Systematic Name
12-oxo-13-hydroxy-9Z-octadecenoic acid
Synonyms
  • 12-oxo-13-HOME
LM ID
LMFA02000017
Formula
C18H32O4
Exact Mass
Calculate m/z
312.23006
Sum Composition
FA 18:2;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Glycine max (#3847)
Magnoliopsida (#3398)
The enzymic conversions of 13-hydroperoxy-cis-9-trans-11-octadecadienoic acid into 13-hydroxy-12-oxo-cis-9-octadecenoic acid.,
Biochem J, 1968
Pubmed ID: 4303824

String Representations

InChiKey (Click to copy)
FRHVCDKYCGTKJM-FLIBITNWSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16,19H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-
SMILES (Click to copy)
C(CCCCCCC/C=C\CC(=O)C(O)CCCCC)(=O)O

Other Databases

PubChem CID
16061052

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 347.20
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.54
Molar Refractivity 89.38

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Created at
-
Updated at
14th May 2021