Structure Database (LMSD)

Common Name
(-)-alpha-Bisabolol
Systematic Name
Synonyms
LM ID
LMPR0103060001
Formula
C15H26O
Exact Mass
Calculate m/z
222.198365
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)
RGZSQWQPBWRIAQ-CABCVRRESA-N
InChi (Click to copy)
InChI=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 (Click to copy)
[C@@]1([H])(CC=C(C)CC1)[C@](O)(C)CC/C=C(\C)/C

Other Databases

KEGG ID
C09621
CHEBI ID
125
PubChem CID
442343
Cayman ID
9002495

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 1
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 259.21
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 4.52
Molar Refractivity 70.90

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Created at
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Updated at
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