ContaminantDB: (all-E)-1,8,10-Heptadecatriene-4,6-diyne-3,12-diol

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:54:12 UTC

Update Date

2016-11-09 01:20:50 UTC

Accession Number

CHEM033059

Identification

Common Name

(all-E)-1,8,10-Heptadecatriene-4,6-diyne-3,12-diol

Class

Small Molecule

Description

(all-E)-1,8,10-Heptadecatriene-4,6-diyne-3,12-diol is found in tea. (all-E)-1,8,10-Heptadecatriene-4,6-diyne-3,12-diol is a constituent of ginseng.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₂₂O₂

Average Molecular Mass

258.355 g/mol

Monoisotopic Mass

258.162 g/mol

CAS Registry Number

143966-10-3

IUPAC Name

(8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol

Traditional Name

(8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol

SMILES

CCCCCC(O)\C=C\C=C\C#CC#CC(O)C=C

InChI Identifier

InChI=1S/C17H22O2/c1-3-5-10-14-17(19)15-12-9-7-6-8-11-13-16(18)4-2/h4,7,9,12,15-19H,2-3,5,10,14H2,1H3/b9-7+,15-12+

InChI Key

ADJNQGJVAJRCCO-KDFHGORWSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	0.0093 g/L	ALOGPS
logP	3.91	ALOGPS
logP	3.86	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.18	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	83.9 m³·mol⁻¹	ChemAxon
Polarizability	32.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-05n0-4920000000-133bcc755a20a10db1f8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-002r-9018000000-63af16d0923f2a5ce1c6	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	splash10-052f-0190000000-9ec809d49f798fb7d61b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abc-9860000000-4ba887722176bdb396dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ki7-9200000000-55699ff1bc79f0d60b84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-fcc1813aebe462949803	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2290000000-d4619ccd7a4d4f6a7e2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pi4-9720000000-e38aad2b3180d1a0fa0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0590000000-c09f290d0b68c973aeee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-022c-1790000000-1226779d3cac29c56855	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f9b-4910000000-8fcc4664b274b44ae43a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-0090000000-f2fc768c5e0b599ea6a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0690000000-cd31cbcd0ea011b3d050	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00sj-4910000000-6e4ac3f05be598846468	Spectrum