Showing Compound Triacontanal (FDB010847)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:20 UTC

Update date

2019-11-26 03:04:11 UTC

Primary ID

FDB010847

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Triacontanal

Description

Triacontanal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, triacontanal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on Triacontanal.

CAS Number

22725-63-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Thiacontanal	HMDB

Predicted Properties

Property	Value	Source
Water Solubility	8.7e-06 g/L	ALOGPS
logP	10.8	ALOGPS
logP	12.32	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	15.56	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	140.57 m³·mol⁻¹	ChemAxon
Polarizability	63.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C30H60O

IUPAC name

triacontanal

InChI Identifier

InChI=1S/C30H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h30H,2-29H2,1H3

InChI Key

CGNVIRPGBUXJES-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O

Average Molecular Weight

436.7968

Monoisotopic Molecular Weight

436.464416542

Classification

Description

Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty aldehydes

Direct Parent

Fatty aldehydes

Alternative Parents

Substituents

Fatty aldehyde
Alpha-hydrogen aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty aldehyde (CHEBI:84946 )
2,3-saturated fatty aldehyde (CHEBI:84946 )
a fatty aldehyde (CPD-7888 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 82.49%; H 13.84%; O 3.66%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Triacontanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-074v-5950000000-0eeda6ae4cfe2538b295	Spectrum
Predicted GC-MS	Triacontanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000900000-1cb31391375b8a23dea8	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0673-5555900000-6eb92a75d976754213e0	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9666100000-bc2c7797bda485a1c242	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000900000-116b1f554076b16926c8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1000900000-a8b074cf850059e075e9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9010100000-343babfad99d32d1b57f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000900000-73b52613311553657a6a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0000900000-4617ae426caaaabde7fc	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052o-9007400000-26d8625082fd894fb850	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-3001900000-bc8832c9b9ea3409b25f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05n3-9004400000-9ba20ff9ee4e99926aa4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-20bf00ebff2ea26fb4be	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

2341444

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

3084375

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32868

CRC / DFC (Dictionary of Food Compounds) ID

FPW45-Y:FPW45-Y

EAFUS ID

Not Available

Dr. Duke ID

TRIACONTANAL

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
anti hepatotoxic	62868	Any compound that is able to prevent damage to the liver.	DUKE
hormone	24621	Originally referring to an endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function, the term is now commonly used to include non-endogenous, semi-synthetic and fully synthetic analogues of such compounds.	DUKE
hypolipidemic			DUKE