Structure Database (LMSD)

Common Name
10S-HpOME
Systematic Name
10S-hydroperoxy-8E-octadecenoic acid
Synonyms
LM ID
LMFA02000059
Status
Active
Exact Mass
Calculate m/z
314.24571
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
HTIQDCPWTUODDW-VMEIHUARSA-N
InChi (Click to copy)
InChI=1S/C18H34O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/b15-12+/t17-/m0/s1
SMILES (Click to copy)
C(CCCCCC/C=C/[C@@H](OO)CCCCCCCC)(=O)O

References

Reference
Stereoselective oxidation of regioisomeric octadecenoic acids by fatty acid dioxygenases
Ernst H. Oliw, Anneli Wennman, Inga Hoffmann, Ulrike Garscha, Mats Hamberg, and Fredrik Jerneren
J. Lipid Res. 2011 52:(11) 1995-2004

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pseudomonas aeruginosa (#287)
Gammaproteobacteria (#1236)
Biochemical characterization of the oxygenation of unsaturated fatty acids by the dioxygenase and hydroperoxide isomerase of Pseudomonas aeruginosa 42A2.,
J Biol Chem, 2010
Pubmed ID: 20075076
synthetic construct (#32630)
Stereoselective oxidation of regioisomeric octadecenoic acids by fatty acid dioxygenases.,
J Lipid Res, 2011
Pubmed ID: 21852690

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 349.84
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.03
Molar Refractivity 90.35

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Created at
-
Updated at
19th Jul 2021