Structure Database (LMSD)

Common Name
2R3R-epoxyneral
Systematic Name
2R,3R-Epoxy-3,7-dimethyl-6-octenal
Synonyms
LM ID
LMPR0102010024
Formula
C10H16O2
Exact Mass
Calculate m/z
168.11503
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]
Acyclic monoterpenoids [PR010201]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sancassania shanghaiensis (#223537)
Arachnida (#6854)
Structural elucidation of twelve novel esters composed of five fatty acids and three new branched alcohols together with four monoterpenoids from Sancassania shanghaiensis (Acari: Acaridae).,
Biosci Biotechnol Biochem, 2001
Pubmed ID: 11388473

String Representations

InChiKey (Click to copy)
KXDDDNKGVUBFQS-VHSXEESVSA-N
InChi (Click to copy)
InChI=1S/C10H16O2/c1-8(2)5-4-6-10(3)9(7-11)12-10/h5,7,9H,4,6H2,1-3H3/t9-,10+/m0/s1
SMILES (Click to copy)
C(=O)[C@@H]1O[C@]1(C)CC/C=C(\C)/C

Other Databases

CHEBI ID
195829
PubChem CID
10931830

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 1
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 181.50
Topological Polar Surface Area 29.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.66
Molar Refractivity 49.03

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Created at
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Updated at
31st Mar 2022