Structure Database (LMSD)

Systematic Name
13,16-Epoxy-12-hydroxy-9Z-octadecenoic acid
Synonyms
LM ID
LMFA03000024
Status
Active
Exact Mass
Calculate m/z
312.23006
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)
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

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

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