Structure Database (LMSD)

Common Name
(E,S)-alpha-bisabolene
Systematic Name
(1S,9E)-bisabola-4,7(11),9-triene (4S)-4-[(1E)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene
Synonyms
LM ID
LMPR0103060009
Formula
C15H24
Exact Mass
Calculate m/z
204.1878
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
YHBUQBJHSRGZNF-KEQVLUGWSA-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,5,9-11H2,1-4H3/b14-7+/t15-/m1/s1
SMILES (Click to copy)
C1CC(C)=CC[C@@]1([H])/C(/C)=C/C/C=C(/C)\C

Other Databases

CHEBI ID
49244
PubChem CID
24798703

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 1
Aromatic Rings 0
Rotatable Bonds 3
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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Updated at
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