Structure Database (LMSD)

Common Name
9S,10R-Epoxy-1,3Z,6Z-heneicosatriene
Systematic Name
9S,10R-Epoxy-1,3Z,6Z-heneicosatriene
Synonyms
LM ID
LMFA12000319
Formula
C21H36O
Exact Mass
Calculate m/z
304.276616
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Hyphantria cunea (#39466)
Insecta (#50557)
Identification of (3Z,6Z)-1,3,6–9,10-epoxyheneicosatriene and (3Z,6Z)-1,3,6–9,10-epoxyeicosatriene in the sex pheromone of hyphantria cunea,
Tetrahedron Letts, 1989

String Representations

InChiKey (Click to copy)
MNOQVNSRLYAHLG-LXOZGROOSA-N
InChi (Click to copy)
InChI=1S/C21H36O/c1-3-5-7-9-11-12-13-15-17-19-21-20(22-21)18-16-14-10-8-6-4-2/h4,6,8,14,16,20-21H,2-3,5,7,9-13,15,17-19H2,1H3/b8-6-,16-14-/t20-,21+/m1/s1
SMILES (Click to copy)
C=C/C=C\C/C=C\C[C@H]1O[C@H]1CCCCCCCCCCC

Other Databases

CHEBI ID
186788
PubChem CID
14333997

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 360.37
Topological Polar Surface Area 12.53
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 7.33
Molar Refractivity 99.24

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Created at
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Updated at
24th Jun 2025