Showing metabocard for Hexadecane (BMDB0109660)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-05 15:49:21 UTC
Update Date2020-05-06 23:01:33 UTC
BMDB IDBMDB0109660
Secondary Accession NumbersNone
Metabolite Identification
Common NameHexadecane
DescriptionHexadecane, 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
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CetanChEBI
CetaneChEBI
CH3-[CH2]14-CH3ChEBI
HexadekanChEBI
N-CetaneChEBI
N-HexadecaneChEBI
ZetanChEBI
1,2-EpoxyhexadecaneHMDB
CNSHMDB
Chemical FormulaC16H34
Average Molecular Weight226.4412
Monoisotopic Molecular Weight226.266051088
IUPAC Namehexadecane
Traditional Namecetane
CAS Registry NumberNot 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 KeyDCAYPVUWAIABOU-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.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.63ALOGPS
logP7.58ChemAxon
logS-7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity75.42 m³·mol⁻¹ChemAxon
Polarizability33.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Liver
  • Mammary Gland
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0033792
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011952
KNApSAcK IDC00035639
Chemspider ID10540
KEGG Compound IDC14499
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHexadecane
METLIN IDNot Available
PubChem Compound11006
PDB IDR16
ChEBI ID45296
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available