ContaminantDB: 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:42:20 UTC

Update Date

2016-11-09 01:19:01 UTC

Accession Number

CHEM030174

Identification

Common Name

10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one

Class

Small Molecule

Description

10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one is found in fats and oils. 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one is from Gossypium hirsutum (cotton).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Lacinilene C 7-methyl ether	HMDB

Chemical Formula

C₁₆H₂₀O₃

Average Molecular Mass

260.328 g/mol

Monoisotopic Mass

260.141 g/mol

CAS Registry Number

72843-51-7

IUPAC Name

1-hydroxy-7-methoxy-1,6-dimethyl-4-(propan-2-yl)-1,2-dihydronaphthalen-2-one

Traditional Name

1-hydroxy-4-isopropyl-7-methoxy-1,6-dimethylnaphthalen-2-one

SMILES

COC1=C(C)C=C2C(=CC(=O)C(C)(O)C2=C1)C(C)C

InChI Identifier

InChI=1S/C16H20O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6-9,18H,1-5H3

InChI Key

VMEKKHYIQYOLHA-UHFFFAOYSA-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

Sesquiterpenoid
Cadinane sesquiterpenoid
Naphthalene
Anisole
Alkyl aryl ether
Acyloin
Benzenoid
Tertiary alcohol
Cyclic ketone
Ketone
Ether
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	0.038 g/L	ALOGPS
logP	2.97	ALOGPS
logP	3.43	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.48	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	76.26 m³·mol⁻¹	ChemAxon
Polarizability	29.21 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	splash10-014i-0390000000-a90e6a008363d84d20de	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-01bi-5094000000-3aa4adb7c61ed9ebcd66	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-0090000000-3ea2f77a95613a44a151	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02t9-1190000000-e7be24840ef82c259aa4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbi-3690000000-7b2836146e7a107e3dd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-1cda8f57dfee6c992864	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-a542b5e5da0350b32bc6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gy6-0390000000-b866f5bfa2ffe14faeef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-0090000000-d3321739480447ca44cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0190000000-ff424f7dd3f8a247ff2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-7940000000-64760aa7648665c82532	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-4be38e911cfdd5146146	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-43c2c91130d456998ff6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-0290000000-6fc27f48d98f26dc7489	Spectrum