Bovine Metabolome Database: Showing metabocard for Arachidyl alcohol (BMDB0011619)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:21:48 UTC

Update Date

2020-04-22 15:45:37 UTC

BMDB ID

BMDB0011619

Secondary Accession Numbers

BMDB11619

Metabolite Identification

Common Name

Arachidyl alcohol

Description

Arachidyl alcohol, also known as 1-eicosanol or eicosyl alcohol, 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, arachidyl alcohol is considered to be a fatty alcohol lipid molecule. Arachidyl alcohol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Eicosanol	ChEBI
Arachidic alcohol	ChEBI
Eicosan-1-ol	ChEBI
Eicosyl alcohol	ChEBI
1-Icosanol	HMDB
1-Icosanol (acd/name 4.0)	HMDB
1-Prydroxyeicosane	HMDB
Arachic alcohol	HMDB
Eicosanol	HMDB
Eicosanol-(1)	HMDB
N-1-Eicosanol	HMDB
N-Eicosanol	HMDB
Arachidyl alcohol	ChEBI

Chemical Formula

C₂₀H₄₂O

Average Molecular Weight

298.5469

Monoisotopic Molecular Weight

298.323565966

IUPAC Name

icosan-1-ol

Traditional Name

arachidyl alcohol

CAS Registry Number

629-96-9

SMILES

CCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3

InChI Key

BTFJIXJJCSYFAL-UHFFFAOYSA-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
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain primary fatty alcohol (CHEBI:75627 )
fatty alcohol 20:0 (CHEBI:75627 )
Fatty alcohols (LMFA05000221 )
a long-chain alcohol (CPD-7869 )
a primary alcohol (CPD-7869 )
a fatty alcohol (CPD-7869 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Cytoplasm
Membrane

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	66.1 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.9	ALOGPS
logP	7.92	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	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	18	ChemAxon
Refractivity	95.75 m³·mol⁻¹	ChemAxon
Polarizability	42.94 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-0a4i-5409000000-bcc2ca6cbba222bc03ed	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0a4i-5409000000-bcc2ca6cbba222bc03ed	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-4960000000-fc6270c38051629a7296	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9651000000-0e70ff07652beeafeb17	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001j-0090000000-08798f344bb713c4c3c7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-3490000000-4bed532a3e1541b9e4d4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9750000000-a204caab6e6a6561e0a7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-d3a8abd3d7e3c54c969f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-f77972729fcd30226947	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00mp-8790000000-4dd3883951c290d5d68f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-aa69a3c6bf82a00b7f67	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-0561f174572b2a014c17	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-3190000000-e1a10905b13110c31e61	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-2090000000-60535299a7d52656e499	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-9150000000-a86012a909a8512a5e17	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-4117c6db747a712b4c96	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-0a5c-9100000000-f0f5bfb9ac4264e2cd89	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 600 MHz, 100%_DMSO, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Cell membrane
Cytoplasm
Membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0011619

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007106

KNApSAcK ID

Not Available

Chemspider ID

11898

KEGG Compound ID

Not Available

BioCyc ID

CPD-7869

BiGG ID

Not Available

Wikipedia Link

Arachidyl_alcohol

METLIN ID

Not Available

PubChem Compound

12404

PDB ID

Not Available

ChEBI ID

75627

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Arachidyl alcohol (BMDB0011619)

Structure for BMDB0011619 (Arachidyl alcohol)