ContaminantDB: 8-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 22:06:44 UTC

Update Date

2016-11-09 01:18:00 UTC

Accession Number

CHEM025059

Identification

Common Name

8-Hydroxy-14,16-hentriacontanedione

Class

Small Molecule

Description

8-Hydroxy-14,16-hentriacontanedione is found in cereals and cereal products. 8-Hydroxy-14,16-hentriacontanedione is isolated from leaf-surface wax of wheat Triticum compactum var. Little Clu

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4'-Carboxyphenylmethanesulfonanilide	HMDB
4-((Benzylsulfonyl)amino)benzoic acid	HMDB
4-[[(Phenylmethyl)sulfonyl]amino]-benzoic acid	HMDB
Benzoic acid, 4-(((phenylmethyl)sulfonyl)amino)- (9ci)	HMDB
Benzoic acid, P-alpha-toluenesulfonamido- (8ci)	HMDB
Carinamid	HMDB
Carinamide	HMDB
Caronamid	HMDB
Caronamide	HMDB
N-Benzylsulfonyl-P-aminobenzoic acid	HMDB
P-(Benzylsulfamido)benzoic acid	HMDB
P-(Benzylsulfamyl)benzoic acid	HMDB
P-(Benzylsulfonamido)benzoic acid	HMDB
P-alpha-(Toluenesulfonamido)-benzoic acid	HMDB
P-alpha-(Toluenesulfonamido)benzoic acid	HMDB
Retentin	HMDB
Staticin	HMDB

Chemical Formula

C₃₁H₆₀O₃

Average Molecular Mass

480.806 g/mol

Monoisotopic Mass

480.454 g/mol

CAS Registry Number

10368-07-7

IUPAC Name

8-hydroxyhentriacontane-14,16-dione

Traditional Name

8-hydroxyhentriacontane-14,16-dione

SMILES

CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC(O)CCCCCCC

InChI Identifier

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

InChI Key

RQAJGXOXTHUITK-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	9.27	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	64.81 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	splash10-003r-1694300000-3ec6c5dbf9ac6453ac84	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0uei-3191320000-76ec72d1eef6d726290a	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	splash10-03e9-0020900000-07190a46a282254a9465	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08gr-2591300000-1f71dab77a9fd3493f66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01pc-4940000000-134d2289283a2ffcde91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0020900000-0f287f85d49837bd1d99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-0090400000-6da7d1be700eb0e80656	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9370000000-3fbc91f305f101b1afb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-0000900000-306d122ab3aec848260d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-0140900000-3ee47453b5ed52dc44fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-5974500000-9468d7c63051ff11753a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-0000900000-b3c4a87440b9198c254d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ot-3121900000-379457524bcaa80d8985	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4m-9200000000-fa2b587d6a317e260df8	Spectrum