Structure Database (LMSD)

Systematic Name
13,16-Epoxy-7,12-dihydroxy-9Z-octadecenoic acid
Synonyms
LM ID
LMFA03000026
Status
Active
Exact Mass
Calculate m/z
328.224975
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)
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

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 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