ChemFOnt: Showing chemical card for Dehydrosafynol (CFc000281349)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:39 UTC

Chemfont ID

CFc000281349

Molecule Identification

Common Name

Dehydrosafynol

Definition

Dehydrosafynol, also known as (2r,11e)-11-tridecene-3,5,7,9-tetrayne-1,2-diol, is a member of the class of compounds known as long-chain fatty alcohols. Long-chain fatty alcohols are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, dehydrosafynol is considered to be a fatty alcohol lipid molecule. Dehydrosafynol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Dehydrosafynol can be found in safflower, which makes dehydrosafynol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R,11E)-11-Tridecene-3,5,7,9-tetrayne-1,2-diol	Kegg

Chemical Formula

C₁₃H₁₀O₂

Average Molecular Weight

198.2173

Monoisotopic Molecular Weight

198.068079564

IUPAC Name

(2R,11E)-tridec-11-en-3,5,7,9-tetrayne-1,2-diol

Traditional Name

dehydrosafynol

CAS Registry Number

1540-85-8

SMILES

C\C=C\C#CC#CC#CC#C[C@@H](O)CO

InChI Identifier

InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3/b3-2+/t13-/m1/s1

InChI Key

CZFQZIRMRQWYEB-YWVDXFKGSA-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
1,2-diol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty alcohol (CHEBI:4370 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301833)

Food

Herb and spice

Oilseed crop

Safflower (FooDB: FOOD00042)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	2.82	ALOGPS
logP	1.86	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.62	ChemAxon
pKa (Strongest Basic)	-3.1	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	6	ChemAxon
Refractivity	63.31 m³·mol⁻¹	ChemAxon
Polarizability	23.58 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0301833

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281147

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Dehydrosafynol (CFc000281349)

MOL for CFc000281349 (Dehydrosafynol)

3D MOL for CFc000281349 (Dehydrosafynol)

3D SDF for CFc000281349 (Dehydrosafynol)

3D-SDF for CFc000281349 (Dehydrosafynol)

PDB for CFc000281349 (Dehydrosafynol)

3D PDB for CFc000281349 (Dehydrosafynol)

SMILES for CFc000281349 (Dehydrosafynol)

INCHI for CFc000281349 (Dehydrosafynol)

Structure for CFc000281349 (Dehydrosafynol)

3D Structure for CFc000281349 (Dehydrosafynol)