Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 06:14:18 UTC
Update Date2021-09-23 06:14:19 UTC
HMDB IDHMDB0302068
Secondary Accession NumbersNone
Metabolite Identification
Common NameHeptacosane
DescriptionHeptacosane, also known as CH3-[CH2]25-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 consist entirely of hydrogen atoms and saturated carbon atoms. Thus, heptacosane is a hydrocarbon lipid molecule, is very hydrophobic, practically insoluble in water, and relatively neutral. Heptacosane has been detected in avocado, sunflowers, peachs, sweet cherries, and wild carrots. This could make heptacosane a potential biomarker for the consumption of these foods. Heptacosane, in addition to other flavonoids, alkaloids and sugars, extracted from the root of Trichosanthes dioica, exhibited antimicrobial activity against Proteus mirabilis and Bacillus subtilis http://www.phytojournal.com/archives/?year=2016&vol=5&issue=5&part=F&ArticleId=985
Structure
Thumb
Synonyms
ValueSource
CH3-[CH2]25-CH3ChEBI
N-HeptacosaneChEBI
Chemical FormulaC27H56
Average Molecular Weight380.7335
Monoisotopic Molecular Weight380.438201792
IUPAC Nameheptacosane
Traditional Nameheptacosane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3
InChI KeyBJQWYEJQWHSSCJ-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
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
logP10.74ALOGPS
logP12.47ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity126.03 m³·mol⁻¹ChemAxon
Polarizability56.96 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
AllCCS[M+H]+224.04332859911
AllCCS[M+H-H2O]+221.94332859911
AllCCS[M+Na]+226.53232859911
AllCCS[M+NH4]+225.97832859911
AllCCS[M-H]-204.51332859911
AllCCS[M+Na-2H]-207.14732859911
AllCCS[M+HCOO]-210.20932859911
DeepCCS[M+H]+199.50330932474
DeepCCS[M-H]-196.95330932474
DeepCCS[M-2H]-230.87930932474
DeepCCS[M+Na]+206.23130932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Heptacosane GC-MS (Non-derivatized)splash10-00dr-9300000000-3026122eae776240810c2014-06-16HMDB team, MONA, MassBankView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9100000000-e0f026337fdf3717513d2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptacosane 10V, Positive-QTOFsplash10-001i-0009000000-5294bc125cc5fc32748b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptacosane 20V, Positive-QTOFsplash10-001i-4559000000-db8c030f62f6501bb5232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptacosane 40V, Positive-QTOFsplash10-052f-7694000000-46afb45543ce4a79f51d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptacosane 10V, Negative-QTOFsplash10-004i-0009000000-15ddf82e2eff3d6d509a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptacosane 20V, Negative-QTOFsplash10-004i-0009000000-0cf12708870c47a4e5042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptacosane 40V, Negative-QTOFsplash10-01tc-4489000000-45aaac88e57ed14489472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptacosane 10V, Positive-QTOFsplash10-001i-2009000000-034797d937c67bd1bc462021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptacosane 20V, Positive-QTOFsplash10-0ac0-9004000000-325a81175ed7395f1b0a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptacosane 40V, Positive-QTOFsplash10-0a4l-9000000000-db87e600ee035cae24692021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptacosane 10V, Negative-QTOFsplash10-004i-0009000000-c28cff0006c681ff1da02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptacosane 20V, Negative-QTOFsplash10-004i-0009000000-c28cff0006c681ff1da02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptacosane 40V, Negative-QTOFsplash10-004i-1129000000-f48114fdb86a9baa102b2021-10-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
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 IDFDB001817
KNApSAcK IDC00030471
Chemspider ID11146
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11636
PDB IDNot Available
ChEBI ID32941
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1249251
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available