ContaminantDB: (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:52:11 UTC

Update Date

2016-11-09 01:19:04 UTC

Accession Number

CHEM030400

Identification

Common Name

(2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one

Class

Small Molecule

Description

(2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one is found in fruits. (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one is a constituent of avocado (Persea americana).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₃₄O₂

Average Molecular Mass

318.494 g/mol

Monoisotopic Mass

318.256 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2E,5E,12E,15E)-1-hydroxyhenicosa-2,5,12,15-tetraen-4-one

Traditional Name

(2E,5E,12E,15E)-1-hydroxyhenicosa-2,5,12,15-tetraen-4-one

SMILES

CCCCC\C=C\C\C=C\CCCCC\C=C\C(=O)\C=C\CO

InChI Identifier

InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,16-19,22H,2-5,8,11-15,20H2,1H3/b7-6+,10-9+,18-16+,19-17+

InChI Key

QQWDVOVXGKHITR-MORWAMEYSA-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
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	0.00016 g/L	ALOGPS
logP	6.46	ALOGPS
logP	6.61	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	15.59	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	105.26 m³·mol⁻¹	ChemAxon
Polarizability	39.96 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	splash10-0r7s-6941000000-38d246a287046eb6566a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-05di-7936000000-0e9ff7dcfed3ec82861b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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-1029000000-eaa36e68a3de42000dda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gc0-8495000000-855219729190d595a496	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0536-9680000000-e8aa972bea5815be45f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-2059000000-7c969b69e8a778a3014d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-067r-6094000000-db9d63215c763198b725	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9060000000-f8d08fa93261e039f0f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-3349000000-ea09001d7b0f1d3c8bfd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-9712000000-f45e513cc9d90ba92c1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05o3-9500000000-1339e034d35c4f5ae344	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0029000000-aa03addc66f3de0dca23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9088000000-e63f935ef200c3a0fa7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9130000000-6f0ab09ea6325bc22175	Spectrum