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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:06:28 UTC
Update Date2021-09-26 22:51:14 UTC
HMDB IDHMDB0243889
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Hexadecene
Description1-hexadecene, also known as 1-cetene, belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Based on a literature review a small amount of articles have been published on 1-hexadecene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-hexadecene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Hexadecene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
1-CeteneChEBI
1-N-HexadeceneChEBI
alpha-HexadeceneChEBI
alpha-HexadecyleneChEBI
CeteneChEBI
CetyleneChEBI
Hexadecylene-1ChEBI
N-Hexadec-1-eneChEBI
a-HexadeceneGenerator
Α-hexadeceneGenerator
a-HexadecyleneGenerator
Α-hexadecyleneGenerator
Chemical FormulaC16H32
Average Molecular Weight224.4253
Monoisotopic Molecular Weight224.250401024
IUPAC Namehexadec-1-ene
Traditional Name1-hexadecene
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCC=C
InChI Identifier
InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3
InChI KeyGQEZCXVZFLOKMC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP8.11ALOGPS
logP7.27ChemAxon
logS-6.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity75.46 m³·mol⁻¹ChemAxon
Polarizability32.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+165.10630932474
DeepCCS[M-H]-161.22130932474
DeepCCS[M-2H]-198.75130932474
DeepCCS[M+Na]+174.41430932474
AllCCS[M+H]+167.932859911
AllCCS[M+H-H2O]+164.532859911
AllCCS[M+NH4]+171.132859911
AllCCS[M+Na]+172.032859911
AllCCS[M-H]-167.432859911
AllCCS[M+Na-2H]-169.032859911
AllCCS[M+HCOO]-170.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-HexadeceneCCCCCCCCCCCCCCC=C1661.3Standard polar33892256
1-HexadeceneCCCCCCCCCCCCCCC=C1602.5Standard non polar33892256
1-HexadeceneCCCCCCCCCCCCCCC=C1590.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hexadecene GC-MS (Non-derivatized) - 70eV, Positivesplash10-059m-9600000000-f902409e5958a942254a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hexadecene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexadecene 10V, Positive-QTOFsplash10-004i-0190000000-683ff5811ec413f989552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexadecene 20V, Positive-QTOFsplash10-056r-5890000000-58f47b1f43a66f46eb402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexadecene 40V, Positive-QTOFsplash10-052f-9300000000-b438bd1ced4beb5672d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexadecene 10V, Negative-QTOFsplash10-00di-0090000000-3140f1708d7d82f462932016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexadecene 20V, Negative-QTOFsplash10-00di-0090000000-43fa64b6b6598396c3fa2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexadecene 40V, Negative-QTOFsplash10-0600-6940000000-e3363c9adec154d28aa72016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexadecene 10V, Positive-QTOFsplash10-004i-9150000000-3c16765b1e95aaf2a5622021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexadecene 20V, Positive-QTOFsplash10-0a4i-9000000000-0c687cb6dd97b72e77ff2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexadecene 40V, Positive-QTOFsplash10-052f-9000000000-00cb09efec388f8d1c752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexadecene 10V, Negative-QTOFsplash10-00di-0090000000-a96118f41a481ce2cc4a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexadecene 20V, Negative-QTOFsplash10-00di-0090000000-a96118f41a481ce2cc4a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexadecene 40V, Negative-QTOFsplash10-00di-2940000000-1686cae7666ad801e2a92021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00035560
Chemspider ID11889
KEGG Compound IDNot Available
BioCyc IDCPD-14228
BiGG IDNot Available
Wikipedia Link1-Hexadecene
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID77507
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1154411
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]