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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 19:05:14 UTC
Update Date2022-03-07 02:54:03 UTC
HMDB IDHMDB0034282
Secondary Accession Numbers
  • HMDB34282
Metabolite Identification
Common NameLignocerane
DescriptionLignocerane, also known as CH3-[CH2]22-CH3 or N-tetracosane, 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. Lignocerane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, lignocerane is considered to be a hydrocarbon lipid molecule. Lignocerane has been detected, but not quantified, in several different foods, such as lindens, citrus, sunflowers, allspices, and papaya.
Structure
Data?1563862539
Synonyms
ValueSource
CH3-[CH2]22-CH3ChEBI
N-TetracosaneChEBI
Chemical FormulaC24H50
Average Molecular Weight338.6538
Monoisotopic Molecular Weight338.3912516
IUPAC Nametetracosane
Traditional Nametetracosane
CAS Registry Number646-31-1
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
InChI KeyPOOSGDOYLQNASK-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
Disposition

Biological location

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point54 °CNot Available
Boiling Point390.00 to 392.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility9.2e-08 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP13.508 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.6e-06 g/LALOGPS
logP10.43ALOGPS
logP11.13ChemAxon
logS-7.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity112.23 m³·mol⁻¹ChemAxon
Polarizability50.52 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]+192.38331661259
DarkChem[M-H]-193.59231661259
DeepCCS[M+H]+187.63130932474
DeepCCS[M-H]-185.08130932474
DeepCCS[M-2H]-219.75930932474
DeepCCS[M+Na]+195.41530932474
AllCCS[M+H]+210.432859911
AllCCS[M+H-H2O]+208.032859911
AllCCS[M+NH4]+212.632859911
AllCCS[M+Na]+213.332859911
AllCCS[M-H]-195.332859911
AllCCS[M+Na-2H]-197.532859911
AllCCS[M+HCOO]-200.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LignoceraneCCCCCCCCCCCCCCCCCCCCCCCC2407.8Standard polar33892256
LignoceraneCCCCCCCCCCCCCCCCCCCCCCCC2410.4Standard non polar33892256
LignoceraneCCCCCCCCCCCCCCCCCCCCCCCC2403.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Lignocerane GC-MS (Non-derivatized)splash10-000i-9500000000-6546889d1829615d65882014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Lignocerane EI-B (Non-derivatized)splash10-0a4l-9100000000-800fccba1318c9c043672017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Lignocerane EI-B (Non-derivatized)splash10-0abc-9100000000-5f5f24490eda4e1b4d662017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Lignocerane EI-B (Non-derivatized)splash10-0a4l-9000000000-eb1df71fee79807844a12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Lignocerane GC-MS (Non-derivatized)splash10-000i-9500000000-6546889d1829615d65882017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Lignocerane GC-EI-TOF (Non-derivatized)splash10-000i-9400000000-9ef8f6a840d98acab5c72017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lignocerane GC-MS (Non-derivatized) - 70eV, Positivesplash10-000g-8960000000-119f3afd52cf9733cac82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lignocerane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0abc-9200000000-d8ee67cc860f342c394c2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lignocerane 10V, Positive-QTOFsplash10-000i-0009000000-7fb240896e91309e71322015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lignocerane 20V, Positive-QTOFsplash10-000i-5879000000-4a911e13fd61f676eed72015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lignocerane 40V, Positive-QTOFsplash10-052f-9680000000-7d0351f2f4334352d0672015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lignocerane 10V, Negative-QTOFsplash10-000i-0009000000-0d86d257e0ef70549daa2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lignocerane 20V, Negative-QTOFsplash10-000i-0009000000-b5f7114eaabf3cf6d4bb2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lignocerane 40V, Negative-QTOFsplash10-007c-4894000000-a5dc61a23467e076dfb02015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lignocerane 10V, Positive-QTOFsplash10-000i-2009000000-9f290fbcd68e7a3a01d82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lignocerane 20V, Positive-QTOFsplash10-059i-9113000000-716b20f10a9e9474c17f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lignocerane 40V, Positive-QTOFsplash10-0a4l-9000000000-6f37c108d9caa04a5f402021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lignocerane 10V, Negative-QTOFsplash10-000i-0009000000-3c89281671188e3a6f6f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lignocerane 20V, Negative-QTOFsplash10-000i-0009000000-3c89281671188e3a6f6f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lignocerane 40V, Negative-QTOFsplash10-000i-2279000000-6db2772d41829a1f57122021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012620
KNApSAcK IDC00032307
Chemspider ID12072
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTetracosane
METLIN IDNot Available
PubChem Compound12592
PDB IDNot Available
ChEBI ID32936
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1286971
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.. .