ContaminantDB: (R)-2,7(14),9-Bisabolatrien-11-ol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 01:17:39 UTC

Update Date

2016-11-09 01:18:55 UTC

Accession Number

CHEM029626

Identification

Common Name

(R)-2,7(14),9-Bisabolatrien-11-ol

Class

Small Molecule

Description

(R)-2,7(14),9-Bisabolatrien-11-ol is found in jerusalem artichoke. (R)-2,7(14),9-Bisabolatrien-11-ol is a constituent of essential oil of Helianthus tuberosus (Jerusalem artichoke)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Helianthol a	HMDB
O-Benzoylecgonine	HMDB
Pseudocgonine benzoate (ester)	HMDB
[R-(e)]-2-Methyl-6-(4-methyl-3-cyclohexen-1-yl)-4,6-heptadien-2-ol	HMDB

Chemical Formula

C₁₅H₂₄O

Average Molecular Mass

220.351 g/mol

Monoisotopic Mass

220.183 g/mol

CAS Registry Number

72916-06-4

IUPAC Name

(3E)-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hepta-3,6-dien-2-ol

Traditional Name

(3E)-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hepta-3,6-dien-2-ol

SMILES

CC1=CCC(CC1)C(=C)C\C=C\C(C)(C)O

InChI Identifier

InChI=1S/C15H24O/c1-12-7-9-14(10-8-12)13(2)6-5-11-15(3,4)16/h5,7,11,14,16H,2,6,8-10H2,1,3-4H3/b11-5+

InChI Key

UMHJVDDWUSONQN-VZUCSPMQSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Bisabolane sesquiterpenoid
Sesquiterpenoid
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.033 g/L	ALOGPS
logP	4.84	ALOGPS
logP	3.61	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	17.86	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.23 m³·mol⁻¹	ChemAxon
Polarizability	27.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9430000000-ea88d4ee98f125f1f514	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-9450000000-8d6394c788cac3699298	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1390000000-a5e6ee91021d2d67876d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w91-5940000000-bdb5dd9945a8fc1f521a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01c9-8900000000-bdd0e2adbff611e0df5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-cff333006b9d4eab717f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gb9-0190000000-34d11e7435e4725ee5a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udr-5940000000-c6eba76d6589ec6ff9f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-4af4c4ee1c4acef7e18b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-abcf68974bd95ae32fd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-2950000000-3eb0c0f6b13170c92f39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fu-8910000000-b68e0d6415c19e2ab741	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mo-9400000000-cec15aadbe8f3caf1eaa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9100000000-7f1106bd71edc26fd674	Spectrum