Structure Database (LMSD)

Systematic Name
12,17;13,17-Diepoxy-16-hydroxy-9Z-octadecenoic acid
Synonyms
LM ID
LMFA03000025
Formula
C18H30O5
Exact Mass
Calculate m/z
326.209325
Sum Composition
FA 18:3;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)
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

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