Structure Database (LMSD)

Common Name
9S,10R-epoxy-octadec-12-ynoic acid
Systematic Name
9S,10R-epoxy-12-octadecynoic acid
Synonyms
LM ID
LMFA01070036
Formula
C18H30O3
Exact Mass
Calculate m/z
294.219495
Sum Composition
FA 18:3;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]
Octadecanoids [FA02]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Crepis foetida (#268017)
Magnoliopsida (#3398)
Epoxy acetylenic lipids: their analogues and derivatives.,
Prog Lipid Res, 2014
Pubmed ID: 25193612

String Representations

InChiKey (Click to copy)
WBLXRDBPMRYRBK-SJORKVTESA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/t16-,17+/m1/s1
SMILES (Click to copy)
C([C@@H]1O[C@@H]1CC#CCCCCC)CCCCCCC(O)=O

Other Databases

PubChem CID
137323802

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 326.05
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.12
Molar Refractivity 86.17

Admin

Created at
-
Updated at
13th Apr 2021