Structure Database (LMSD)

Common Name
WE 8:2(2Z,6E)(3Me,7Me)/4:0(3Me)
Systematic Name
(Z)-3,7-Dimethyl-2,6-octadienyl 3-methylbutanoate
Synonyms
  • WE(8:2(2Z,6E)(3Me,7Me)/4:0(3Me))
  • Neryl isovalerate
LM ID
LMFA07010625
Formula
C15H26O2
Exact Mass
Calculate m/z
238.19328
Sum Composition
WE 15:2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Helichrysum italicum subsp. microphyllum (#630310)
Magnoliopsida (#3398)
A comparative study of volatile constituents of two Helichrysum italicum (Roth) Guss. Don Fil subspecies growing in Corsica (France), Tuscany and Sardinia (Italy),
Flav Frag J, 2003

String Representations

InChiKey (Click to copy)
SOUKTGNMIRUIQN-ZROIWOOFSA-N
InChi (Click to copy)
InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9-
SMILES (Click to copy)
O=C(CC(C)C)OC/C=C(/C)\CC/C=C(\C)/C

Other Databases

HMDB ID
HMDB0029350
PubChem CID
6429039

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 277.72
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.55
Molar Refractivity 73.33

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Created at
-
Updated at
22nd Jan 2025