Structure Database (LMSD)

Systematic Name
12,17;13,17-Diepoxy-16-hydroxy-9Z-octadecenoic acid
Synonyms
LM ID
LMFA03000025
Status
Active
Exact Mass
Calculate m/z
326.209325
Formula
C18H30O5
Abbrev
FA 18:3;O3
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
AXRADOFMFPTYAS-VURMDHGXSA-N
InChi (Click to copy)
InChI=1S/C18H30O5/c1-18-16(19)13-12-15(23-18)14(22-18)10-8-6-4-2-3-5-7-9-11-17(20)21/h6,8,14-16,19H,2-5,7,9-13H2,1H3,(H,20,21)/b8-6-
SMILES (Click to copy)
C(CCCCCCC/C=C\CC1C2OC(C)(O1)C(O)CC2)(=O)O

References

Taxonomy Information

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

Other Databases

PubChem CID
101070489

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 333.91
Topological Polar Surface Area 80.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.55
Molar Refractivity 89.15

Admin

Created at
8th Dec 2020
Updated at
8th Dec 2020