Structure Database (LMSD)

Common Name
cis-4-(2-hexylcyclopropyl)-butanoic acid
Systematic Name
4-((1R,2S)-2-hexylcyclopropyl)butanoic acid
Synonyms
  • (2-hexylcyclopropyl)butanoic acid
LM ID
LMFA01140089
Formula
C13H24O2
Exact Mass
Calculate m/z
212.17763
Sum Composition
FA 13:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Carbocyclic fatty acids [FA0114]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Labrenzia sp. 011 (#2171494)
Alphaproteobacteria (#28211)
Cyclopropane-Containing Fatty Acids from the Marine Bacterium Labrenzia sp. 011 with Antimicrobial and GPR84 Activity.,
Mar Drugs, 2018
Pubmed ID: 30297608

String Representations

InChiKey (Click to copy)
MQWFOICQHNOBOJ-NWDGAFQWSA-N
InChi (Click to copy)
InChI=1S/C13H24O2/c1-2-3-4-5-7-11-10-12(11)8-6-9-13(14)15/h11-12H,2-10H2,1H3,(H,14,15)/t11-,12+/m0/s1
SMILES (Click to copy)
C(CCC[C@@H]1C[C@@H]1CCCCCC)(=O)O

Other Databases

PubChem CID
156581807

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 1
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 236.04
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.85
Molar Refractivity 61.84

Admin

Created at
31st Mar 2020
Updated at
20th Apr 2021