Showing Compound 15-Nonacosanol (FDB011191)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:31 UTC

Update date

2019-11-26 03:04:39 UTC

Primary ID

FDB011191

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

15-Nonacosanol

Description

15-Nonacosanol 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. Thus, 15-nonacosanol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 15-Nonacosanol.

CAS Number

2764-81-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Nonacosan-15-ol	HMDB

Predicted Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	10.34	ALOGPS
logP	11.97	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	136.9 m³·mol⁻¹	ChemAxon
Polarizability	62.05 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

C29H60O

IUPAC name

nonacosan-15-ol

InChI Identifier

InChI=1S/C29H60O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(30)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3

InChI Key

KENDAPSPCLAHAG-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCC

Average Molecular Weight

424.7861

Monoisotopic Molecular Weight

424.464416542

Classification

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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Fabaceae

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

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 82.00%; H 14.24%; O 3.77%	DFC
Melting Point	Mp 83.1-83.8°	DFC
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	15-Nonacosanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004j-5975100000-a2d9203abaeb6140fb7b	Spectrum
Predicted GC-MS	15-Nonacosanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-009b-9323300000-8490a6db72739993a2e4	Spectrum
Predicted GC-MS	15-Nonacosanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	15-Nonacosanol, 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	splash10-0a6r-0000900000-66e4a9f000371da88643	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-4833900000-1ad432f613916a1e48d1	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-8955000000-51f1a3dc52e24d47fa83	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-365d632d74e33d9a417d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0100900000-ed22d7c4ad88380d91a9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05bb-4970300000-067e7cfe4aab9280066e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-a2dcead32faa75ab536e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000900000-74d8320fb765391e69f5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-0249500000-2e7886d1125279ef1ce4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-2001900000-8357aa33bcf655346979	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9222600000-e30aaeb39e8abe06ab3b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9010000000-9f82b2737539d998b652	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13426415

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

18459409

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33180

CRC / DFC (Dictionary of Food Compounds) ID

GDL09-S:GDL09-S

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00035141

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

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Showing Compound 15-Nonacosanol (FDB011191)

Structure for FDB011191 (15-Nonacosanol)