Structure Database (LMSD)

Systematic Name
13,16-Epoxy-12-hydroxy-9Z-octadecenoic acid
Synonyms
LM ID
LMFA03000024
Formula
C18H32O4
Exact Mass
Calculate m/z
312.23006
Sum Composition
FA 18:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Other Eicosanoids [FA0300]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Clavibacter (#1573)
Actinomycetes (#1760)
Biotransformation of linoleic acid by Clavibacter sp. ALA2: heterocyclic and heterobicyclic fatty acids.,
Lipids, 2000
Pubmed ID: 11104009

String Representations

InChiKey (Click to copy)
BLZRUYMMXDVEJR-CLFYSBASSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-15-13-14-17(22-15)16(19)11-9-7-5-3-4-6-8-10-12-18(20)21/h7,9,15-17,19H,2-6,8,10-14H2,1H3,(H,20,21)/b9-7-
SMILES (Click to copy)
C(CCCCCCC/C=C\CC(O)C1OC(CC)CC1)(=O)O

Other Databases

PubChem CID
15841981

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 337.48
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.93
Molar Refractivity 89.44

Admin

Created at
2nd Dec 2020
Updated at
14th May 2021