Structure Database (LMSD)

O O
Common Name
Vittatalactone
Systematic Name
3R-Methyl-4R-(1R,3,5,7-tetramethyloctyl)-oxetan-2-one
Synonyms
LM ID
LMFA07040032
Formula
C16H30O2
Exact Mass
Calculate m/z
254.22458
Sum Composition
FA 16:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
CFHHQGFWTMEJQN-CLACGNGHSA-N
InChi (Click to copy)
InChI=1S/C16H30O2/c1-10(2)7-11(3)8-12(4)9-13(5)15-14(6)16(17)18-15/h10-15H,7-9H2,1-6H3/t11?,12?,13-,14-,15-/m1/s1
SMILES (Click to copy)
O1[C@H]([C@@H](CC(C)CC(C)CC(C)C)C)[C@@H](C)C1=O

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Acalymma vittatum (#133117)
Insecta (#50557)
Vittatalactone, a beta-lactone from the striped cucumber beetle, Acalymma vittatum.,
J Nat Prod, 2005
Pubmed ID: 15679312

Other Databases

CHEBI ID
179819
PubChem CID
56936045

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 1
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 287.94
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.57
Molar Refractivity 75.74

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Created at
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Updated at
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