ContaminantDB: 5-Hydroxy-14,16-hentriacontanedione

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:17:37 UTC

Update Date

2016-11-09 01:18:21 UTC

Accession Number

CHEM026867

Identification

Common Name

5-Hydroxy-14,16-hentriacontanedione

Class

Small Molecule

Description

5-Hydroxy-14,16-hentriacontanedione is found in cereals and cereal products. 5-Hydroxy-14,16-hentriacontanedione is a constituent of Avena sativa (oats)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₁H₆₀O₃

Average Molecular Mass

480.806 g/mol

Monoisotopic Mass

480.454 g/mol

CAS Registry Number

38971-64-1

IUPAC Name

5-hydroxyhentriacontane-14,16-dione

Traditional Name

5-hydroxyhentriacontane-14,16-dione

SMILES

CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCC

InChI Identifier

InChI=1S/C31H60O3/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-26-30(33)28-31(34)27-23-20-17-16-18-21-25-29(32)24-6-4-2/h29,32H,3-28H2,1-2H3

InChI Key

BQZSEOUERJHFRS-UHFFFAOYSA-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
1,3-diketone
1,3-dicarbonyl compound
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	3.2e-05 g/L	ALOGPS
logP	9.29	ALOGPS
logP	11.01	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	147.44 m³·mol⁻¹	ChemAxon
Polarizability	65.67 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	splash10-0019-7590300000-259136ea5118cd3ed5f6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-053j-4591130000-69c9939b76adea333a1c	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	splash10-03e9-0030900000-fd2344275b15b5385651	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08gs-2491200000-38eae2bff593c7dbe0ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0297-5941000000-9232990abb57b2a56a9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0020900000-3738966c3ab5c2c8ddc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-0090400000-d427e1be2aca0f69cbca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pbc-9160100000-44247a1c0d4312135945	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03ea-1000900000-01123dfaecb87b3c760a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ot-3011900000-dd7de1a5b546ed585ad7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9211000000-bebd8915734c1ed342d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-0000900000-d0354295d82b4f6b0267	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fr-0030900000-37f594f081d80c974eb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0600-5396400000-b58d417f2743d55e1626	Spectrum