Bovine Metabolome Database: Showing metabocard for Hexadecane (BMDB0109660)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-05-05 15:49:21 UTC

Update Date

2020-05-06 23:01:33 UTC

BMDB ID

BMDB0109660

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hexadecane

Description

Hexadecane, also known as cetan or CH3-[CH2]14-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, hexadecane is considered to be a hydrocarbon. Hexadecane, with regard to humans, has been linked to the inborn metabolic disorder celiac disease. Based on a literature review a significant number of articles have been published on Hexadecane.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Cetan	ChEBI
Cetane	ChEBI
CH3-[CH2]14-CH3	ChEBI
Hexadekan	ChEBI
N-Cetane	ChEBI
N-Hexadecane	ChEBI
Zetan	ChEBI
1,2-Epoxyhexadecane	HMDB
CNS	HMDB

Chemical Formula

C₁₆H₃₄

Average Molecular Weight

226.4412

Monoisotopic Molecular Weight

226.266051088

IUPAC Name

hexadecane

Traditional Name

cetane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3

InChI Key

DCAYPVUWAIABOU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain alkane (CHEBI:45296 )
Hydrocarbons (LMFA11000577 )
an alkane (CPD-8509 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	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	8.63	ALOGPS
logP	7.58	ChemAxon
logS	-7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	75.42 m³·mol⁻¹	ChemAxon
Polarizability	33.34 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 (Non-derivatized)	splash10-000i-9300000000-7c0a904fd73b77e2d85b	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-8393983fcf59dd400873	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-2ba63d5e4e2ba2027b77	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-b0449813985ea9c60d4f	View in MoNA
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-004i-1190000000-d1910f019008f4335ef4	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-9300000000-7c0a904fd73b77e2d85b	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000j-9400000000-07019529b77dddb3eb59	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06tf-8900000000-598cc0f357d4b2a07c66	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	splash10-004i-0090000000-1ff70e84008305660f6b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-6690000000-e55d43749a2a92dbc743	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-807d13cd8b095671a0fe	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-70a6619ab87189ca8387	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0090000000-36e8d1674a475c252a93	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-6940000000-52cbf625160bfe765673	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-5290000000-95b5049afb89fee7340e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9200000000-fbdc60b6431601349537	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-ba3664fd28e21704547f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-c9cdf1e49f75010ec1b9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0090000000-c9cdf1e49f75010ec1b9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-2690000000-2416b2132fb1a6385969	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9000000000-ae8fda7f3222bbeedb07	View in MoNA
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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Liver
Mammary Gland

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Mammary Gland	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details