Structure Database (LMSD)

Common Name
(3R,4S)-(6S,7R)-Diepoxy-9Z-heneicosene
Systematic Name
(3R,4S)-(6S,7R)-Diepoxy-9Z-heneicosene
Synonyms
LM ID
LMFA12000316
Formula
C21H38O2
Exact Mass
Calculate m/z
322.287181
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
Perina nuda (#497517)
Insecta (#50557)
Identification of epoxyhenicosadiene and novel diepoxy derivatives as sex pheromone components of the clear-winged tussock moth Perina nuda.,
J Chem Ecol, 2002
Pubmed ID: 11944824

String Representations

InChiKey (Click to copy)
QKTHTQIXAOUOKJ-QIDQEWRLSA-N
InChi (Click to copy)
InChI=1S/C21H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-21(23-19)17-20-18(4-2)22-20/h14-15,18-21H,3-13,16-17H2,1-2H3/b15-14-/t18-,19-,20+,21+/m0/s1
SMILES (Click to copy)
CC[C@@H]1O[C@@H]1C[C@H]1O[C@H]1C/C=C\CCCCCCCCCCC

Other Databases

PubChem CID
10758214

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 2
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 362.08
Topological Polar Surface Area 25.06
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.33
Molar Refractivity 99.88

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Created at
-
Updated at
28th Sep 2021