Structure Database (LMSD)

Common Name
(+)-trans-olibanic acid
Systematic Name
2S,3S-methylene-undecanoic acid
Synonyms
  • (1S,2S)-2-octylcyclopropane-1-carboxylic acid
LM ID
LMFA01140106
Formula
C12H22O2
Exact Mass
Calculate m/z
198.16198
Sum Composition
FA 12:1
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
Boswellia sacra (#173701)
Magnoliopsida (#3398)
The (+)-cis- and (+)-trans-Olibanic Acids: Key Odorants of Frankincense.,
Angew Chem Int Ed Engl, 2016
Pubmed ID: 27699963

String Representations

InChiKey (Click to copy)
FLZRNGWKTVAXBN-QWRGUYRKSA-N
InChi (Click to copy)
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-10-9-11(10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/t10-,11-/m0/s1
SMILES (Click to copy)
C([C@H]1C[C@@H]1CCCCCCCC)(=O)O

Other Databases

PubChem CID
1713016

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 1
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 218.74
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.46
Molar Refractivity 57.23

Admin

Created at
16th Dec 2022
Updated at
16th Dec 2022