Structure Database (LMSD)

Common Name
3Z-Hexenyl 2R-hydroxy-3-methylbutyrate
Systematic Name
3Z-Hexenyl 2R-hydroxy-3-methylbutyrate
Synonyms
  • WE(6:1(3Z)/4:0(2OH[R],3Me))
LM ID
LMFA07010641
Formula
C11H20O3
Exact Mass
Calculate m/z
200.141245
Sum Composition
WE 11:1;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pristhesancus plagipennis (#1955184)
Insecta (#50557)
Identification, synthesis, and bioactivity of a male-produced aggregation pheromone in assassin bug,Pristhesancus Plagipennis (Hemiptera: Reduviidae).,
J Chem Ecol, 1994
Pubmed ID: 24241992

String Representations

InChiKey (Click to copy)
DGPCWWZIQGEZER-WWQCOOJYSA-N
InChi (Click to copy)
InChI=1S/C11H20O3/c1-4-5-6-7-8-14-11(13)10(12)9(2)3/h5-6,9-10,12H,4,7-8H2,1-3H3/b6-5-/t10-/m1/s1
SMILES (Click to copy)
O=C([C@H](O)C(C)C)OCC/C=C\CC

Other Databases

CHEBI ID
137816
PubChem CID
56936020

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 219.95
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.47
Molar Refractivity 56.85

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Created at
-
Updated at
21st Jan 2025