Structure Database (LMSD)

O O
Common Name
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl heptanoate
Systematic Name
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl heptanoate
Synonyms
  • WE(12:3(2E,6E,10E)(3Me,7Me,11Me)/7:0)
LM ID
LMFA07010546
Formula
C22H38O2
Exact Mass
Calculate m/z
334.28718
Sum Composition
WE 22:3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

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]

String Representations

InChiKey (Click to copy)
GYXBRSQZIKJSIX-PQBPFAQHSA-N
InChi (Click to copy)
InChI=1S/C22H38O2/c1-6-7-8-9-16-22(23)24-18-17-21(5)15-11-14-20(4)13-10-12-19(2)3/h12,14,17H,6-11,13,15-16,18H2,1-5H3/b20-14+,21-17+
SMILES (Click to copy)
O=C(CCCCCC)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C

References

Comments
Pherobase Semiochemicals

Other Databases

PubChem CID
56935990

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 396.18
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.20
Molar Refractivity 105.62

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Created at
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Updated at
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