Structure Database (LMSD)

Systematic Name
12,17;13,17-Diepoxy-9Z-octadecenoic acid
Synonyms
LM ID
LMFA03000023
Formula
C18H30O4
Exact Mass
Calculate m/z
310.21441
Sum Composition
FA 18:3;O2
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)
QTQVTFPENXCJKW-VURMDHGXSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-18-14-10-12-16(22-18)15(21-18)11-8-6-4-2-3-5-7-9-13-17(19)20/h6,8,15-16H,2-5,7,9-14H2,1H3,(H,19,20)/b8-6-
SMILES (Click to copy)
C(CCCCCCC/C=C\CC1C2OC(C)(O1)CCC2)(=O)O

Other Databases

PubChem CID
101070487

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 325.12
Topological Polar Surface Area 59.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 5.29
Molar Refractivity 87.25

Admin

Created at
1st Dec 2020
Updated at
1st Dec 2020