Structure Database (LMSD)

OH O
Common Name
Cyclopropanenonanoic acid
Systematic Name
9-cyclopropylnonanoic acid
Synonyms
LM ID
LMFA01140056
Formula
C12H22O2
Exact Mass
Calculate m/z
198.16198
Sum Composition
FA 12:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
YVSYMQVXJYGAJL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H22O2/c13-12(14)8-6-4-2-1-3-5-7-11-9-10-11/h11H,1-10H2,(H,13,14)
SMILES (Click to copy)
C(CCCCCCCCC1CC1)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Identification of cyclopropaneoctanoic acid 2-hexyl in human adipose tissue and serum.,
Lipids, 2013
Pubmed ID: 23754307
Juglans regia (#51240)
Magnoliopsida (#3398)
Identification of cyclopropyl fatty acids in walnut (Juglans regia L.) oil.,
Biomed Pap Med Fac Univ Palacky Olomouc Czech Repub, 2008
Pubmed ID: 18795073

Other Databases

PubChem CID
15579939
PlantFA ID
10761

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 1
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 218.74
Topological Polar Surface Area 37.3
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.6
Molar Refractivity 57.3

Admin

Created at
-
Updated at
30th May 2022