Structure Database (LMSD)

Common Name
S-Cucujolide II
Systematic Name
3Z-Dodecen-11S-olide
Synonyms
  • Ferrulactone II
LM ID
LMFA07040034
Formula
C12H20O2
Exact Mass
Calculate m/z
196.14633
Sum Composition
FA 12:2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Carbocyclic fatty acids [FA0114]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cryptolestes ferrugineus (#58000)
Insecta (#50557)
Isolation and identification of two macrolide pheromones from the frass ofCryptolestes ferrugineus (Coleoptera: Cucujidae).,
J Chem Ecol, 1983
Pubmed ID: 24407454

String Representations

InChiKey (Click to copy)
IIBFPGGSICFOHJ-JYKYSHPRSA-N
InChi (Click to copy)
InChI=1S/C12H20O2/c1-11-9-7-5-3-2-4-6-8-10-12(13)14-11/h6,8,11H,2-5,7,9-10H2,1H3/b8-6-/t11-/m0/s1
SMILES (Click to copy)
C1(O[C@@H](C)CCCCCCC=CC1)=O

Other Databases

CHEBI ID
195915
PubChem CID
6440782

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 1
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 216.10
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.50
Molar Refractivity 57.52

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Created at
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Updated at
4th Apr 2022