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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:05:05 UTC
Update Date2022-03-07 02:56:37 UTC
HMDB IDHMDB0040527
Secondary Accession Numbers
  • HMDB40527
Metabolite Identification
Common Name1-Hexacosene
Description1-Hexacosene 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. Thus, 1-hexacosene is considered to be a hydrocarbon. 1-Hexacosene has been detected, but not quantified in, green vegetables. This could make 1-hexacosene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Hexacosene.
Structure
Data?1601266816
Synonyms
ValueSource
HexacoseneHMDB
Hexacos-1-enePhytoBank
Chemical FormulaC26H52
Average Molecular Weight364.6911
Monoisotopic Molecular Weight364.406901664
IUPAC Namehexacos-1-ene
Traditional Namehexacos-1-ene
CAS Registry Number18835-33-1
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC=C
InChI Identifier
InChI=1S/C26H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-26H2,2H3
InChI KeyOMXANELYEWRDAW-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
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point405.64 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1.2e-08 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP13.546 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.5e-06 g/LALOGPS
logP10.66ALOGPS
logP11.72ChemAxon
logS-7.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity121.47 m³·mol⁻¹ChemAxon
Polarizability53.82 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
DarkChem[M+H]+200.39931661259
DarkChem[M-H]-201.71431661259
DeepCCS[M+H]+196.68530932474
DeepCCS[M-H]-194.13430932474
DeepCCS[M-2H]-228.70130932474
DeepCCS[M+Na]+204.99130932474
AllCCS[M+H]+215.332859911
AllCCS[M+H-H2O]+213.132859911
AllCCS[M+NH4]+217.432859911
AllCCS[M+Na]+218.032859911
AllCCS[M-H]-201.532859911
AllCCS[M+Na-2H]-204.432859911
AllCCS[M+HCOO]-207.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-HexacoseneCCCCCCCCCCCCCCCCCCCCCCCCC=C2630.7Standard polar33892256
1-HexacoseneCCCCCCCCCCCCCCCCCCCCCCCCC=C2603.6Standard non polar33892256
1-HexacoseneCCCCCCCCCCCCCCCCCCCCCCCCC=C2588.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hexacosene GC-MS (Non-derivatized) - 70eV, Positivesplash10-059f-9652000000-12b07c54c75a5e9053422017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hexacosene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hexacosene 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-Hexacosene 10V, Positive-QTOFsplash10-014i-0009000000-403b5017a6b894c5eba42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexacosene 20V, Positive-QTOFsplash10-014i-6968000000-c61ea3d57969668d6d892017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexacosene 40V, Positive-QTOFsplash10-052f-9872000000-b3614be7d1042eaacbbc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexacosene 10V, Negative-QTOFsplash10-03di-0009000000-8ccb67bcc43d56a22aa62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexacosene 20V, Negative-QTOFsplash10-03di-0009000000-7e2bce8cc8c243b585fd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexacosene 40V, Negative-QTOFsplash10-01ow-4696000000-16bf8b70a2344ef9cb792017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexacosene 10V, Positive-QTOFsplash10-014i-4009000000-c573fdaf60610f840c882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexacosene 20V, Positive-QTOFsplash10-066u-9013000000-3d03b4b7588d048ac8b52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexacosene 40V, Positive-QTOFsplash10-0a4l-9000000000-081803ece7ff30004a542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexacosene 10V, Negative-QTOFsplash10-03di-0009000000-a8eb7ae9018820d2852c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexacosene 20V, Negative-QTOFsplash10-03di-0009000000-a8eb7ae9018820d2852c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexacosene 40V, Negative-QTOFsplash10-03di-1269000000-2a819aae0b829587ad082021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020294
KNApSAcK IDC00053308
Chemspider ID27252
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound29303
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1585761
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .