Structure Database (LMSD)

Common Name
8R,9R-epoxy-13Z,15Z-eicosadien-4,6-diynoic acid
Systematic Name
8R,9R-epoxy-eicosa-13Z,15Z-dien-4,6-diynoic acid
Synonyms
LM ID
LMFA01070049
Formula
C18H22O3
Exact Mass
Calculate m/z
286.156895
Sum Composition
FA 18:7;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Epoxy fatty acids [FA0107]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lycogala epidendrum (#300236)
Eumycetozoa (#142796)
Epoxy acetylenic lipids: their analogues and derivatives.,
Prog Lipid Res, 2014
Pubmed ID: 25193612

String Representations

InChiKey (Click to copy)
SWRMRPSAQGCYAR-RQUJOCSXSA-N
InChi (Click to copy)
InChI=1S/C18H22O3/c1-2-3-4-5-6-7-10-13-16-17(21-16)14-11-8-9-12-15-18(19)20/h3-6,16-17H,2,7,10,12-13,15H2,1H3,(H,19,20)/b4-3-,6-5-/t16-,17-/m1/s1
SMILES (Click to copy)
C(#CC#C[C@@H]1[C@@H](CCC/C=C\C=C/CC)O1)CCC(O)=O

Other Databases

CHEBI ID
187227
PubChem CID
137323813

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 315.49
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.89
Molar Refractivity 84.53

Admin

Created at
-
Updated at
-