ContaminantDB: Lactaroviolin

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:23:52 UTC

Update Date

2016-11-09 01:18:56 UTC

Accession Number

CHEM029765

Identification

Common Name

Lactaroviolin

Class

Small Molecule

Description

Lactaroviolin is found in mushrooms. Lactaroviolin is a constituent of mushroom Lactarius deliciosus

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3,5,7,9,11-Guaiahexaen-15-al	HMDB
1-Azulenecarboxaldehyde, 7-isopropenyl-4-methyl- (8ci)	HMDB
1-Formyl-7-isopropenyl-4-methylazulene	HMDB
4-Methyl-7-(1-methylethenyl)-1-azulenecarboxaldehyde	HMDB
7-Isopropenyl-4-methyl-1-azulenecarboxaldehyde	HMDB
Delicial	HMDB
Lactaroviloin	HMDB

Chemical Formula

C₁₅H₁₄O

Average Molecular Mass

210.271 g/mol

Monoisotopic Mass

210.104 g/mol

CAS Registry Number

85-33-6

IUPAC Name

4-methyl-7-(prop-1-en-2-yl)azulene-1-carbaldehyde

Traditional Name

lactaroviolin

SMILES

CC(=C)C1=CC2=C(C=O)C=CC2=C(C)C=C1

InChI Identifier

InChI=1S/C15H14O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-9H,1H2,2-3H3

InChI Key

PUEUPUYRYIOTKZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Guaianes

Alternative Parents

Substituents

Guaiane sesquiterpenoid
Azulene
Aryl-aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

sesquiterpenoid (CHEBI:6350 )

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	0.14 g/L	ALOGPS
logP	3.52	ALOGPS
logP	4.22	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.1 m³·mol⁻¹	ChemAxon
Polarizability	24.45 Å³	ChemAxon
Number of Rings	2	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	splash10-01qd-1920000000-16c0eca55a6224baa8c6	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-0390000000-3d5426f3db2bcc6c115b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0960000000-04d1e58932a97eb4ec69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000x-0900000000-72f015ca4cd490fc9735	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-4923a8cfa0965ec2e33f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0290000000-eb9de3b7b5bc00c760a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-1910000000-c7480c5b7810ad86393f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0490000000-93c7570c92cfef02398d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a59-0890000000-5fa1cfa144e13da356d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-0900000000-78efc9ebbc6b737c727d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-c08e33f65870a842511b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-0690000000-292377ae3ead12f2aac9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-1910000000-bf3f1cadcebe742c40e6	Spectrum