ContaminantDB: 1,8-Heptadecadiene-4,6-diyne-3,10-diol

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:09:36 UTC

Update Date

2016-11-09 01:19:24 UTC

Accession Number

CHEM032127

Identification

Common Name

1,8-Heptadecadiene-4,6-diyne-3,10-diol

Class

Small Molecule

Description

1,8-Heptadecadiene-4,6-diyne-3,10-diol is found in tea. 1,8-Heptadecadiene-4,6-diyne-3,10-diol is isolated from Panax quinquefolium (American ginseng).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,8-HDDDD	HMDB
8(e)-Heptadeca-1,8-dien-4,6-diyn-3,10-diol	HMDB
Seselidiol	HMDB
Heptadeca-1,8-diene-4,6-diyne-3,10-diol	MeSH

Chemical Formula

C₁₇H₂₄O₂

Average Molecular Mass

260.371 g/mol

Monoisotopic Mass

260.178 g/mol

CAS Registry Number

63910-76-9

IUPAC Name

(8Z)-heptadeca-1,8-dien-4,6-diyne-3,10-diol

Traditional Name

(8Z)-heptadeca-1,8-dien-4,6-diyne-3,10-diol

SMILES

CCCCCCCC(O)\C=C/C#CC#CC(O)C=C

InChI Identifier

InChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12-

InChI Key

DSVMWGREWREVQQ-QINSGFPZSA-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

long-chain fatty alcohol (CHEBI:66471 )

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	0.0084 g/L	ALOGPS
logP	4.38	ALOGPS
logP	4.22	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.19	ChemAxon
pKa (Strongest Basic)	-1.8	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	11	ChemAxon
Refractivity	82.78 m³·mol⁻¹	ChemAxon
Polarizability	32.13 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	splash10-03ec-5920000000-eb7064c25041144fb90d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00tr-9017000000-dd22962ee0fe08ec5b38	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	splash10-01ox-0190000000-534bf2aa550119896d12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p6-9860000000-d6396f7a97b5a26363a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-8678a2103c3790851e2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-2007e2dced24c5607ca6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2290000000-a11d89d802ca7205104d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-7920000000-00a84a074c7579033e13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-0090000000-3b1cbfe05ce6fa050cc8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-1590000000-60b698263ad9e409547a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0odi-4910000000-a3454d3965dac4e9cd8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0690000000-37c5569af5cf5c3ffcdd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-5890000000-6e3aa4a8b949b55320ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01di-9700000000-a9ae8163065385cd6f4c	Spectrum