ContaminantDB: Myrigalone A

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:09:49 UTC

Update Date

2016-11-09 01:19:08 UTC

Accession Number

CHEM030784

Identification

Common Name

Myrigalone A

Class

Small Molecule

Description

Myrigalone A is found in herbs and spices. Myrigalone A is isolated from Myrica gale (bog myrtle).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Myrigalone a	MeSH

Chemical Formula

C₁₈H₂₀O₄

Average Molecular Mass

300.349 g/mol

Monoisotopic Mass

300.136 g/mol

CAS Registry Number

34328-57-9

IUPAC Name

2,2,4-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione

Traditional Name

2,2,4-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione

SMILES

CC1C(=O)C(C(=O)CCC2=CC=CC=C2)C(=O)C(C)(C)C1=O

InChI Identifier

InChI=1S/C18H20O4/c1-11-15(20)14(17(22)18(2,3)16(11)21)13(19)10-9-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3

InChI Key

CTSXBYQFSBUGKB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Aromatic monoterpenoid
1,3-diketone
Benzenoid
1,3-dicarbonyl compound
Monocyclic benzene moiety
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120594 )

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	0.016 g/L	ALOGPS
logP	2.9	ALOGPS
logP	4.65	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	82.5 m³·mol⁻¹	ChemAxon
Polarizability	31.58 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	splash10-054o-7940000000-dac3cfb7c90fe5be08ec	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	splash10-0ue9-0479000000-fd1aba1ff53b59063009	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000w-2941000000-f3ab2a1159864407faba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-4900000000-c8572c4a637fbeb3dd87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0290000000-4474e0bc6577d8d47a65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-015a-1940000000-8c3bd2a0e2cc31d2e18b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-067m-9510000000-6b9269f6c96be2b56bbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-1597000000-652b73a4042589846aaa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0560-2931000000-47dd17f0a6921a7f3683	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-5910000000-ef59e67c87a61e3e9b7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0290000000-35b9a54d7f14fb0d7a2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-1930000000-0bd98efd4ff2a8cdc2be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9210000000-3aedeaecebe36bc9a7be	Spectrum