ContaminantDB: Vulgarole

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:52:28 UTC

Update Date

2016-11-09 01:18:48 UTC

Accession Number

CHEM029030

Identification

Common Name

Vulgarole

Class

Small Molecule

Description

Vulgarole is found in mugwort. Vulgarole is a constituent of oil of Artemisia vulgaris (mugwort)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Vulgarole?	HMDB
3-Hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetic acid	Generator

Chemical Formula

C₁₂H₂₀O₃

Average Molecular Mass

212.285 g/mol

Monoisotopic Mass

212.141 g/mol

CAS Registry Number

61586-52-5

IUPAC Name

3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate

Traditional Name

3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate

SMILES

CC(=O)OC1C(O)C2CCC1(C)C2(C)C

InChI Identifier

InChI=1S/C12H20O3/c1-7(13)15-10-9(14)8-5-6-12(10,4)11(8,2)3/h8-10,14H,5-6H2,1-4H3

InChI Key

QRRSWTCVSAQEPQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Bornane monoterpenoid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	2.05 g/L	ALOGPS
logP	2.02	ALOGPS
logP	1.43	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	13.9	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.75 m³·mol⁻¹	ChemAxon
Polarizability	23.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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-5900000000-53e22828d0af8638bc53	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-7930000000-c31b19288f5a1c6de79b	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	splash10-03di-0960000000-4bb2cea62e12fa57a712	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w90-0910000000-519583b98e326c01932f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zg0-3900000000-8959e7737ba2628cbaee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3690000000-67a1bdc6cdc0368a2cfa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02t9-3920000000-01b9a1ce36bebc50c627	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-6900000000-adfdb64f19d59769e394	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0490000000-64924542ae4be93f8d3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-4910000000-a895e9aa8b60d26e4691	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0c0u-4910000000-e2e1dfd9a7c043401b9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08fr-6090000000-e3d97be7024e3997769e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9300000000-49fdb1153aa0846fb86c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-7920000000-93b233c4d94b5a3e8a9c	Spectrum