Structure Database (LMSD)

Common Name
5S,6S-epoxy-7-undecynoic acid
Systematic Name
5S,6S-epoxy-undec-7-ynoic acid
Synonyms
LM ID
LMFA01070039
Formula
C11H16O3
Exact Mass
Calculate m/z
196.109945
Sum Composition
FA 11:3;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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Epoxy acetylenic lipids: their analogues and derivatives.,
Prog Lipid Res, 2014
Pubmed ID: 25193612

String Representations

InChiKey (Click to copy)
QHOHOFWVHHZVOP-UWVGGRQHSA-N
InChi (Click to copy)
InChI=1S/C11H16O3/c1-2-3-4-6-9-10(14-9)7-5-8-11(12)13/h9-10H,2-3,5,7-8H2,1H3,(H,12,13)/t9-,10-/m0/s1
SMILES (Click to copy)
C([C@@H]1O[C@H]1C#CCCC)CCC(O)=O

Other Databases

CHEBI ID
177987
PubChem CID
137323805

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 1
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 204.95
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.38
Molar Refractivity 53.86

Admin

Created at
-
Updated at
4th May 2021