ContaminantDB: Panaxynol linoleate

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:49:23 UTC

Update Date

2016-11-09 01:21:06 UTC

Accession Number

CHEM034311

Identification

Common Name

Panaxynol linoleate

Class

Small Molecule

Description

Panaxynol linoleate is found in tea. Panaxynol linoleate is isolated from ginseng.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Panaxynol linoleic acid	Generator
(9E)-Heptadeca-1,9-dien-4,6-diyn-3-yl (9E,12Z)-octadeca-9,12-dienoic acid	HMDB

Chemical Formula

C₃₅H₅₄O₂

Average Molecular Mass

506.802 g/mol

Monoisotopic Mass

506.412 g/mol

CAS Registry Number

155551-18-1

IUPAC Name

(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl (9E,12Z)-octadeca-9,12-dienoate

Traditional Name

(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl (9E,12Z)-octadeca-9,12-dienoate

SMILES

CCCCCCC\C=C\CC#CC#CC(OC(=O)CCCCCCC\C=C\C\C=C/CCCCC)C=C

InChI Identifier

InChI=1S/C35H54O2/c1-4-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35(36)37-34(6-3)32-30-28-26-24-22-18-16-14-12-10-8-5-2/h6,13,15,18-20,22,34H,3-5,7-12,14,16-17,21,23-25,27,29,31,33H2,1-2H3/b15-13-,20-19+,22-18+

InChI Key

QALUBIVHAOUQRD-XEJKXIQKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Fatty alcohol ester
Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.00012 g/L	ALOGPS
logP	9.21	ALOGPS
logP	12.54	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	166.29 m³·mol⁻¹	ChemAxon
Polarizability	66.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-004i-2391400000-93ed912fbcdd8806afbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0091250000-990b0ae4989aa910ef3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ta-2393200000-d168a2f1898e4f603c63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01du-6977600000-5e6492063dd9f1b0dc5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0060090000-b76d115b3fb4b7dd5ad3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-054o-0090010000-7dede207d96180d625db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-4290000000-f38142fb5da9f2805c98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a59-2292150000-c8279c6c310fd22c8edc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0nni-2953020000-60e613bfada4c199ae8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02ai-1920000000-5045b9720f9fc2cdbd35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0050090000-af9369a53d876f815e17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08i0-0090030000-941aeec2d5ba4b24b3a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-3390000000-1a28d03517ce2bd41a6f	Spectrum