Structure Database (LMSD)

Systematic Name
13,16-Epoxy-7,12-dihydroxy-9Z-octadecenoic acid
Synonyms
LM ID
LMFA03000026
Formula
C18H32O5
Exact Mass
Calculate m/z
328.224975
Sum Composition
FA 18:2;O3
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)
XJBRLNHWKVUEAW-SREVYHEPSA-N
InChi (Click to copy)
InChI=1S/C18H32O5/c1-2-15-12-13-17(23-15)16(20)10-7-6-9-14(19)8-4-3-5-11-18(21)22/h6-7,14-17,19-20H,2-5,8-13H2,1H3,(H,21,22)/b7-6-
SMILES (Click to copy)
C(CCCCCC(O)C/C=C\CC(O)C1OC(CC)CC1)(=O)O

Other Databases

PubChem CID
15841979

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 346.27
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.18
Molar Refractivity 91.34

Admin

Created at
8th Dec 2020
Updated at
14th May 2021