Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102010020
Common Name(Z)-β-ocimene
Systematic Name3,7-dimethyl-1,3Z,6-octatriene
Synonyms-
Exact Mass
136.1252 (neutral)    Calculate m/z:
FormulaC10H16
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Acyclic monoterpenoids [PR010201]
PubChem Compound ID (CID)5320250
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyIHPKGUQCSIINRJ-NTMALXAHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8-
SMILESCC(C)=CC/C=C(/C)\C=C
StatusActive
ReferencesFunctional identification of AtTPS03 as (E)-beta-ocimene synthase:
a monoterpene synthase catalyzing jasmonate- and wound-induced
volatile formation in Arabidopsis thaliana.
Faldt J, Arimura G, Gershenzon J, Takabayashi J, Bohlmann J.
Planta. 2003 Mar;216(5):745-51.
Calculated physicochemical properties (?):
 Heavy Atoms10Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
173.64Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP3.48Molar
Refractivity
48.00    
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