Structure Database (LMSD)

Common Name
(S)-beta-bisabolene
Systematic Name
(1S)-bisabola-4,7(11),10(15)-triene (4S)-1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene
Synonyms
  • (-)-beta-bisabolene
  • (S)-(-)-6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-1,5-heptadiene
  • (S)-1-methyl-4-(5-methyl-1-methylene-4-hexenyl)cyclohexene
  • beta-bisabolene
  • l-beta-bisabolene
LM ID
LMPR0103060013
Formula
C15H24
Exact Mass
Calculate m/z
204.1878
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Bisabolane sesquiterpenoids [PR010306]

String Representations

InChiKey (Click to copy)
XZRVRYFILCSYSP-OAHLLOKOSA-N
InChi (Click to copy)
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m1/s1
SMILES (Click to copy)
C1(CC[C@@]([H])(CC=1)C(=C)CC/C=C(/C)\C)C

Other Databases

KEGG ID
C16775
CHEBI ID
49263
PubChem CID
10104370

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 1
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 247.78
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 5.04
Molar Refractivity 68.90

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Created at
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Updated at
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