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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:12 UTC
Update Date2022-03-07 02:53:37 UTC
HMDB IDHMDB0033177
Secondary Accession Numbers
  • HMDB33177
Metabolite Identification
Common NameSapiol
DescriptionSapiol, also known as geddyl alcohol or tetratriacontanol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, sapiol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on Sapiol.
Structure
Data?1563862363
Synonyms
ValueSource
1-TetratriacontanolChEBI
Geddyl alcoholChEBI
N-TetratriacontanolChEBI
TetratriacontanolChEBI
Tetratriacontyl alcoholChEBI
Geddic alcoholHMDB
Tetratriacontan-1-olHMDB
SapiolChEBI
Chemical FormulaC34H70O
Average Molecular Weight494.919
Monoisotopic Molecular Weight494.542666862
IUPAC Nametetratriacontan-1-ol
Traditional Namegeddyl alcohol
CAS Registry Number28484-70-0
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChI Identifier
InChI=1S/C34H70O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35/h35H,2-34H2,1H3
InChI KeyOULAJFUGPPVRBK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point92 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.0e-05 g/LALOGPS
logP10.8ALOGPS
logP14.14ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity160.16 m³·mol⁻¹ChemAxon
Polarizability73.05 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]+235.32631661259
DarkChem[M-H]-235.92231661259
DeepCCS[M+H]+225.00530932474
DeepCCS[M-H]-222.51630932474
DeepCCS[M-2H]-255.65730932474
DeepCCS[M+Na]+231.34830932474
AllCCS[M+H]+252.332859911
AllCCS[M+H-H2O]+250.932859911
AllCCS[M+NH4]+253.632859911
AllCCS[M+Na]+253.932859911
AllCCS[M-H]-236.632859911
AllCCS[M+Na-2H]-239.832859911
AllCCS[M+HCOO]-243.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SapiolCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO3060.4Standard polar33892256
SapiolCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO3483.7Standard non polar33892256
SapiolCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO3730.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sapiol,1TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C3719.9Semi standard non polar33892256
Sapiol,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C3994.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sapiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-007c-3950000000-fc83780bcbd6ccb65f172017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sapiol GC-MS (1 TMS) - 70eV, Positivesplash10-0fk9-9840020000-ab48231021c597f9df902017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sapiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sapiol 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 - Sapiol 10V, Positive-QTOFsplash10-004j-0000900000-7887312e5921611c3b092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sapiol 20V, Positive-QTOFsplash10-004j-3554900000-57e94919360c6962664b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sapiol 40V, Positive-QTOFsplash10-0006-8898600000-93cfe0c0f34b8255f9a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sapiol 10V, Negative-QTOFsplash10-0006-0000900000-317763741c8197c55a282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sapiol 20V, Negative-QTOFsplash10-0006-0000900000-75c1f8b154a5da05ff8b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sapiol 40V, Negative-QTOFsplash10-004m-5332900000-635f4145fe0504ebced62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sapiol 10V, Negative-QTOFsplash10-0006-0000900000-f1c4487a4f572e8aad592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sapiol 20V, Negative-QTOFsplash10-0006-0000900000-4b633955c81ebec6a9df2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sapiol 40V, Negative-QTOFsplash10-0006-3000900000-d3663fee402ce02ed4f82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sapiol 10V, Positive-QTOFsplash10-0002-2000900000-790d407120a91b8fcbd42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sapiol 20V, Positive-QTOFsplash10-052b-9000500000-eb11e4af2cef793919882021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sapiol 40V, Positive-QTOFsplash10-0a4l-9000000000-7f0a51d3d4566272c4812021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB011187
KNApSAcK IDNot Available
Chemspider ID161384
KEGG Compound IDNot Available
BioCyc IDCPD-7876
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound185639
PDB IDNot Available
ChEBI ID77415
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.