Structure Database (LMSD)

O O
Common Name
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl dodecanoate
Systematic Name
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl dodecanoate
Synonyms
  • WE(12:3(2E,6E,10E)(3Me,7Me,11Me)/12:0)
LM ID
LMFA07010540
Formula
C27H48O2
Exact Mass
Calculate m/z
404.36543
Sum Composition
WE 27:3
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)
APTQJZOTWYEACL-HWHBRYGOSA-N
InChi (Click to copy)
InChI=1S/C27H48O2/c1-6-7-8-9-10-11-12-13-14-21-27(28)29-23-22-26(5)20-16-19-25(4)18-15-17-24(2)3/h17,19,22H,6-16,18,20-21,23H2,1-5H3/b25-19+,26-22+
SMILES (Click to copy)
O=C(CCCCCCCCCCC)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C

References

Comments
Pherobase Semiochemicals

Other Databases

CHEBI ID
186687
PubChem CID
56935987

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 482.68
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 9.15
Molar Refractivity 128.71

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Created at
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Updated at
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