Structure Database (LMSD)

Common Name
WE 6:1(3Z)/4:0(3Me)
Systematic Name
(Z)-3-Hexenyl 3-methylbutanoate
Synonyms
  • WE(6:1(3Z)/4:0(3Me))
LM ID
LMFA07010592
Formula
C11H20O2
Exact Mass
Calculate m/z
184.14633
Sum Composition
WE 11:1
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]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Brassica oleracea var. gemmifera (#178616)
Magnoliopsida (#3398)
Induction of parasitoid attracting synomone in brussels sprouts plants by feeding ofPieris brassicae larvae: Role of mechanical damage and herbivore elicitor.,
J Chem Ecol, 1994
Pubmed ID: 24242803

String Representations

InChiKey (Click to copy)
AIQLNKITFBJPFO-WAYWQWQTSA-N
InChi (Click to copy)
InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-
SMILES (Click to copy)
O=C(CC(C)C)OCC/C=C\CC

Other Databases

HMDB ID
HMDB0038278
CHEBI ID
172060
PubChem CID
5367681

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 211.16
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.22
Molar Refractivity 54.95

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Created at
-
Updated at
20th Jan 2025