ContaminantDB: Ginsenoyne A linoleate

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:50:46 UTC

Update Date

2016-11-09 01:21:06 UTC

Accession Number

CHEM034338

Identification

Common Name

Ginsenoyne A linoleate

Class

Small Molecule

Description

Ginsenoyne A linoleate is found in tea. Ginsenoyne A linoleate is isolated from ginseng.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ginsenoyne a linoleic acid	Generator
8-[3-(Hept-6-en-1-yl)oxiran-2-yl]oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoic acid	HMDB

Chemical Formula

C₃₅H₅₂O₃

Average Molecular Mass

520.786 g/mol

Monoisotopic Mass

520.392 g/mol

CAS Registry Number

155551-20-5

IUPAC Name

8-[3-(hept-6-en-1-yl)oxiran-2-yl]oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate

Traditional Name

8-[3-(hept-6-en-1-yl)oxiran-2-yl]oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate

SMILES

CCCCC\C=C\C\C=C\CCCCCCCC(=O)OC(C=C)C#CC#CCC1OC1CCCCCC=C

InChI Identifier

InChI=1S/C35H52O3/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-27-31-35(36)37-32(6-3)28-24-23-26-30-34-33(38-34)29-25-21-10-8-5-2/h5-6,12-13,15-16,32-34H,2-4,7-11,14,17-22,25,27,29-31H2,1H3/b13-12+,16-15+

InChI Key

BFPKTKVUPNVZLI-XUPYMNJSSA-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 acid ester
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.00026 g/L	ALOGPS
logP	8.62	ALOGPS
logP	11.29	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	18.65	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.83 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	164.74 m³·mol⁻¹	ChemAxon
Polarizability	66.67 Å³	ChemAxon
Number of Rings	1	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	splash10-0006-1291500000-f62b04644d001fce2d13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0191170000-e882c5c93116c31a02d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1592010000-5f87b191c3b8810e34a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-3960200000-44f9e62adff6e82206a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0260090000-95320e904d7acfac63dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ap0-0490020000-518f4f132748c45c083f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0btc-3930000000-0bfe069f52f8a515edf7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-1271090000-0ba1fa8cfbc15d6a5728	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pbi-3951240000-f91036ca7dd18a9eb76d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2961600000-bab4f3203b42d4924594	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0010090000-8aac44b839dc44db21db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-2690060000-123f6abd363fe5f690aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-3290000000-015e004bd23892ef0975	Spectrum