Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103060001
Common Name(-)-α-Bisabolol
Systematic Name-
Synonyms-
Exact Mass
222.1984 (neutral)    Calculate m/z:
FormulaC15H26O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Bisabolane sesquiterpenoids [PR010306]
PubChem CID442343
KEGG IDC09621
CAYMAN ID9002495
InChIKeyRGZSQWQPBWRIAQ-CABCVRRESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2
,1-4H3/t14-,15+/m1/s1
SMILES[C@@]1([H])(CC=C(C)CC1)[C@](O)(C)CC/C=C(\C)/C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms16Rings1Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
259.21Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP4.52Molar
Refractivity
70.90