ContaminantDB: (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:13:06 UTC

Update Date

2016-11-09 01:18:02 UTC

Accession Number

CHEM025200

Identification

Common Name

(all-E)-1,7,9-Heptadecatriene-11,13,15-triyne

Class

Small Molecule

Description

(all-E)-1,7,9-Heptadecatriene-11,13,15-triyne is a constituent of Artemisia vulgaris (mugwort)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₇H₁₈

Average Molecular Mass

222.325 g/mol

Monoisotopic Mass

222.141 g/mol

CAS Registry Number

41688-30-6

IUPAC Name

(7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne

Traditional Name

(7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne

SMILES

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

InChI Identifier

InChI=1S/C17H18/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,13,15-17H,1,5,7,9,11H2,2H3/b15-13+,17-16+

InChI Key

LEQCZKIMKYGCIQ-TZSXFDEBSA-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	0.0045 g/L	ALOGPS
logP	5.79	ALOGPS
logP	5.75	ChemAxon
logS	-4.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	80.38 m³·mol⁻¹	ChemAxon
Polarizability	29.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-0uxr-6900000000-74f575cb41c50a02d95c	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	splash10-00di-0190000000-fbb9176acfaac35993a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-8960000000-a5d8ecdb5b9606b3d7dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfu-9400000000-2ac83dacfe655aecba32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-17c6ecf2851233b1e0e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-d81b4fdb4ffc30b749c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kmi-6930000000-1281d0bc0874abda82f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2390000000-d2d75d57814228c7e1c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03mi-9700000000-9e96b691a80818848428	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-024r-7900000000-b848de0ca4c088b29f32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-53c067dcbc12f8ced22f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0190000000-fdf377438408500a56f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0409-1900000000-a73e7adcc52cc0a808a4	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

HMDB0031260

FooDB ID

FDB021733

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

20120034

ChEBI ID

Not Available

PubChem Compound ID

14409592

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.

(all-E)-1,7,9-Heptadecatriene-11,13,15-triyne (CHEM025200)

Structure for CHEM025200: (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne