ContaminantDB: Trideca-1,3,5-trien-7,9,11-triyn

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:26:27 UTC

Update Date

2016-11-09 01:18:06 UTC

Accession Number

CHEM025511

Identification

Common Name

Trideca-1,3,5-trien-7,9,11-triyn

Class

Small Molecule

Description

(3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne is isolated from Artemisia vulgaris (mugwort).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₀

Average Molecular Mass

166.219 g/mol

Monoisotopic Mass

166.078 g/mol

CAS Registry Number

126381-91-7

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7,9,11H,1H2,2H3/b7-5+,11-9+

InChI Key

AJWRNFIZKHPOHC-JEGFTUTRSA-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	4.44	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	21.41 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	splash10-014i-5900000000-0ee64df4c6b05966e5d4	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-1900000000-b438c29f7769f22f9152	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-5900000000-3adabf34ff05ba1f12f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-9200000000-17650d5d688708d7d4d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-2266a765b43371823aad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-d764ff14d0c9a08fe78b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kb-9800000000-3aacac7259dd69c874c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014l-9800000000-fb049488771ccac04251	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002o-9100000000-f6725d752e274b50ddda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9100000000-f6cc5b88b37c3f0d4a77	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-0900000000-0b916ad49a7bba0d083d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0079-5900000000-6d1ff08c0f3431f2459a	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

HMDB0039104

FooDB ID

FDB004173

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4479622

ChEBI ID

Not Available

PubChem Compound ID

5322029

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.

Trideca-1,3,5-trien-7,9,11-triyn (CHEM025511)

Structure for CHEM025511: Trideca-1,3,5-trien-7,9,11-triyn