ContaminantDB: 1,3,11-Tridecatriene-5,7,9-triyne

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:23:52 UTC

Update Date

2016-11-09 01:18:40 UTC

Accession Number

CHEM028354

Identification

Common Name

1,3,11-Tridecatriene-5,7,9-triyne

Class

Small Molecule

Description

1,3,11-Tridecatriene-5,7,9-triyne is found in burdock. 1,3,11-Tridecatriene-5,7,9-triyne is a constituent of Carthamus tinctorius (safflower)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3(e),11(e)-Tridecatrien-5,7,9-triyne	HMDB
3-[P-Methoxyphenyl]-4-chloroquinoline	HMDB
4-chloro-3-(4-Methoxyphenyl)quinoline	HMDB

Chemical Formula

C₁₃H₁₀

Average Molecular Mass

166.219 g/mol

Monoisotopic Mass

166.078 g/mol

CAS Registry Number

18668-89-8

IUPAC Name

(3E,11Z)-trideca-1,3,11-trien-5,7,9-triyne

Traditional Name

(3E,11Z)-trideca-1,3,11-trien-5,7,9-triyne

SMILES

C\C=C/C#CC#CC#C\C=C\C=C

InChI Identifier

InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7H,1H2,2H3/b6-4-,7-5+

InChI Key

KAGUESUDHDXNCN-XGXWUAJZSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Enynes

Direct Parent

Enynes

Alternative Parents

Substituents

Enyne
Unsaturated aliphatic hydrocarbon
Olefin
Acyclic olefin
Acyclic acetylene
Acetylene
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	0.0078 g/L	ALOGPS
logP	4.45	ALOGPS
logP	3.97	ChemAxon
logS	-4.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	61.98 m³·mol⁻¹	ChemAxon
Polarizability	20.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-0170-6900000000-790c68a80d8c8be2bd0f	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-0900000000-29b34676362f43d7c2cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-4900000000-04cd27fad5af072840a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-9300000000-b0730eabbd71124f2f45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-009599dec9b7762b4af9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-a8fc1203815fe0d2bcca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-016s-8900000000-346877a944067d1447b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-6900000000-faa9fe1154c7ff38ece0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9400000000-a556e0aa8406fa75bd1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00g1-9300000000-6c17ebc79a76ea028a20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-efb20e965011221811a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-5c82587dbab09e84d797	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01w1-5900000000-02d81ecc153e9fe3e447	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0034294

FooDB ID

FDB012634

Phenol Explorer ID

Not Available

KNApSAcK ID

C00057993

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4946637

ChEBI ID

Not Available

PubChem Compound ID

6442567

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

1,3,11-Tridecatriene-5,7,9-triyne (CHEM028354)

Structure for CHEM028354: 1,3,11-Tridecatriene-5,7,9-triyne