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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:56 UTC
Update Date2022-03-07 02:53:25 UTC
HMDB IDHMDB0032642
Secondary Accession Numbers
  • HMDB32642
Metabolite Identification
Common Name5-Methyl-5-pentacosanol
Description5-Methyl-5-pentacosanol, also known as grandiflorol, belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Based on a literature review very few articles have been published on 5-Methyl-5-pentacosanol.
Structure
Thumb
Synonyms
ValueSource
GrandiflorolHMDB
Chemical FormulaC26H54O
Average Molecular Weight382.7064
Monoisotopic Molecular Weight382.41746635
IUPAC Name5-methylpentacosan-5-ol
Traditional Name5-methylpentacosan-5-ol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCC(C)(O)CCCC
InChI Identifier
InChI=1S/C26H54O/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-26(3,27)24-7-5-2/h27H,4-25H2,1-3H3
InChI KeyARDDYMQZJBTFEB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point83 - 84 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP9.55ALOGPS
logP10.47ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)19.3ChemAxon
pKa (Strongest Basic)-0.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity123.13 m³·mol⁻¹ChemAxon
Polarizability55.03 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]+202.77931661259
DarkChem[M-H]-203.16131661259
DeepCCS[M+H]+203.46830932474
DeepCCS[M-H]-200.91830932474
DeepCCS[M-2H]-234.12930932474
DeepCCS[M+Na]+210.14830932474
AllCCS[M+H]+219.932859911
AllCCS[M+H-H2O]+217.832859911
AllCCS[M+NH4]+221.832859911
AllCCS[M+Na]+222.432859911
AllCCS[M-H]-204.632859911
AllCCS[M+Na-2H]-207.632859911
AllCCS[M+HCOO]-211.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Methyl-5-pentacosanolCCCCCCCCCCCCCCCCCCCCC(C)(O)CCCC2839.7Standard polar33892256
5-Methyl-5-pentacosanolCCCCCCCCCCCCCCCCCCCCC(C)(O)CCCC2787.4Standard non polar33892256
5-Methyl-5-pentacosanolCCCCCCCCCCCCCCCCCCCCC(C)(O)CCCC2754.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Methyl-5-pentacosanol,1TMS,isomer #1CCCCCCCCCCCCCCCCCCCCC(C)(CCCC)O[Si](C)(C)C2886.6Semi standard non polar33892256
5-Methyl-5-pentacosanol,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCC(C)(CCCC)O[Si](C)(C)C(C)(C)C3089.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methyl-5-pentacosanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-3943000000-bb95481cbc99fb4e876b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methyl-5-pentacosanol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-7923300000-311884fba85775baf0fc2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methyl-5-pentacosanol 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 - 5-Methyl-5-pentacosanol 10V, Positive-QTOFsplash10-00lr-0009000000-6e335c34f8e9f3f5cc412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-5-pentacosanol 20V, Positive-QTOFsplash10-00lr-5789000000-93adedeef007110c62d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-5-pentacosanol 40V, Positive-QTOFsplash10-0006-9842000000-9a86a80441ab9408b31b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-5-pentacosanol 10V, Negative-QTOFsplash10-001i-0009000000-ecab9aae34f7e2b6a12f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-5-pentacosanol 20V, Negative-QTOFsplash10-001i-0009000000-a2ac7b8f83ae73492efd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-5-pentacosanol 40V, Negative-QTOFsplash10-01c1-4449000000-bc4528206b586a54cf882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-5-pentacosanol 10V, Negative-QTOFsplash10-001i-0009000000-8a5db6b60d7d7a5f44552021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-5-pentacosanol 20V, Negative-QTOFsplash10-001i-0009000000-f795e744782377c603c82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-5-pentacosanol 40V, Negative-QTOFsplash10-001i-3209000000-ffb9612c36f94075f25a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-5-pentacosanol 10V, Positive-QTOFsplash10-014i-1019000000-6c908fd141445e1f8de82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-5-pentacosanol 20V, Positive-QTOFsplash10-066r-8319000000-41d289308df5eb39fd032021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-5-pentacosanol 40V, Positive-QTOFsplash10-0a4l-9100000000-d530e4176f6174f147a02021-09-24Wishart 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 IDFDB010591
KNApSAcK IDNot Available
Chemspider ID35013456
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129650615
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .