ContaminantDB: Isoleptospermone

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:59:43 UTC

Update Date

2016-11-09 01:21:08 UTC

Accession Number

CHEM034537

Identification

Common Name

Isoleptospermone

Class

Small Molecule

Description

Isoleptospermone is found in tea. Isoleptospermone is a constituent of Leptospermum scoparium (red tea)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2,4,4-Tetramethyl-6-(2-methyl-1-oxobutyl)-1,3,5-cyclohexanetrione	HMDB

Chemical Formula

C₁₅H₂₂O₄

Average Molecular Mass

266.333 g/mol

Monoisotopic Mass

266.152 g/mol

CAS Registry Number

7375-66-8

IUPAC Name

2,2,4,4-tetramethyl-6-(2-methylbutanoyl)cyclohexane-1,3,5-trione

Traditional Name

2,2,4,4-tetramethyl-6-(2-methylbutanoyl)cyclohexane-1,3,5-trione

SMILES

CCC(C)C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O

InChI Identifier

InChI=1S/C15H22O4/c1-7-8(2)10(16)9-11(17)14(3,4)13(19)15(5,6)12(9)18/h8-9H,7H2,1-6H3

InChI Key

ZDZMTTISWJCOAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
1,3-diketone
1,3-dicarbonyl compound
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.14 g/L	ALOGPS
logP	2.8	ALOGPS
logP	4.62	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	-7.3	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	3	ChemAxon
Refractivity	71.48 m³·mol⁻¹	ChemAxon
Polarizability	28.37 Å³	ChemAxon
Number of Rings	1	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	splash10-0a4r-9530000000-4e202a36d8ef0eb525fe	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	splash10-014i-0090000000-3056348940cbfefe8156	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ap0-3190000000-b482f339e9a81ba962f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9200000000-4ebb3b89c79d554f65f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0190000000-d9f92f15476d8d2a3731	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2940000000-01dab886678c7f3d41fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-8910000000-ff809c4a180f7382bd4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-0090000000-24825e227ccdc853ed18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066s-4690000000-4985514c2ea428d30e68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xu-8940000000-a5a4175d9b589653a3f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-c6cc318d73093d112373	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0290000000-f69791d677eec21e2746	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9420000000-2a7a02ef620560b6445d	Spectrum