Structure Database (LMSD)

Common Name
Ferrulactone I
Systematic Name
4,8-Dimethyl-4E,8E-decadien-10-olide
Synonyms
LM ID
LMFA07040024
Formula
C12H18O2
Exact Mass
Calculate m/z
194.13068
Sum Composition
FA 12:3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
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)
LTKMOZLKRXORCG-HZLOGALDSA-N
InChi (Click to copy)
InChI=1S/C12H18O2/c1-10-4-3-5-11(2)8-9-14-12(13)7-6-10/h4,8H,3,5-7,9H2,1-2H3/b10-4+,11-8+
SMILES (Click to copy)
C/C/1=C\CC/C(=C/COC(=O)CC1)/C

Other Databases

CHEBI ID
184198
PubChem CID
6440781

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 1
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 213.46
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.28
Molar Refractivity 57.43

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Created at
-
Updated at
4th Apr 2022