ContaminantDB: 20-Tetracosene-1,18-diol

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:36:48 UTC

Update Date

2016-11-09 01:21:03 UTC

Accession Number

CHEM034029

Identification

Common Name

20-Tetracosene-1,18-diol

Class

Small Molecule

Description

20-Tetracosene-1,18-diol is found in root vegetables. 20-Tetracosene-1,18-diol is a constituent of the tubers of Colocasia esculenta antiquorum.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₄₈O₂

Average Molecular Mass

368.637 g/mol

Monoisotopic Mass

368.365 g/mol

CAS Registry Number

151454-15-8

IUPAC Name

(20E)-tetracos-20-ene-1,18-diol

Traditional Name

(20E)-tetracos-20-ene-1,18-diol

SMILES

CCC\C=C\CC(O)CCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C24H48O2/c1-2-3-4-18-21-24(26)22-19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-23-25/h4,18,24-26H,2-3,5-17,19-23H2,1H3/b18-4+

InChI Key

JYZDOSWMZPZDMV-JJPRUIFNSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
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	8.6e-05 g/L	ALOGPS
logP	8.76	ALOGPS
logP	7.95	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-1.2	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	21	ChemAxon
Refractivity	116.94 m³·mol⁻¹	ChemAxon
Polarizability	51.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-0019-7963000000-0ed9a77517371fdedb11	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00bj-9551600000-dbe79d36c068b26cb77d	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	splash10-0uxr-0009000000-08137dbf4f63dffa5e0a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uyi-6298000000-fdb9cbb4cde585720359	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-059f-9761000000-2e78924bdf09fe9ae257	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-814a0ba8ed229f95f26f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-0009000000-ebd26fd548ebee50f74c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000y-9373000000-93bc3d8bb907598cbf04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uxr-2029000000-19d8656fab629cdffcb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-100s-9326000000-3d85baa82db4a982d2df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-7bfb0784c54c5defec25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-5bdb6b1a2d9aea71854c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0009000000-9db452af5264a5b30799	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00l5-8239000000-71c035d8281b3dc8f279	Spectrum