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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:09:54 UTC
Update Date2021-09-24 08:09:54 UTC
HMDB IDHMDB0304225
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-deoxoteasterone
Description6-deoxoteasterone belongs to trihydroxy bile acids, alcohols and derivatives class of compounds. Those are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. 6-deoxoteasterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6-deoxoteasterone can be found in a number of food items such as sweet basil, maitake, rambutan, and medlar, which makes 6-deoxoteasterone a potential biomarker for the consumption of these food products.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC28H50O3
Average Molecular Weight434.705
Monoisotopic Molecular Weight434.37599547
IUPAC Name2-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5,6-dimethylheptane-3,4-diol
Traditional Name2-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5,6-dimethylheptane-3,4-diol
CAS Registry NumberNot Available
SMILES
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
InChI Identifier
InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3
InChI KeyWPHVOXMMNSLJSF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentTrihydroxy bile acids, alcohols and derivatives
Alternative Parents
Substituents
  • Ergostane-skeleton
  • Ergosterol-skeleton
  • Trihydroxy bile acid, alcohol, or derivatives
  • 23-hydroxysteroid
  • 22-hydroxysteroid
  • Hydroxysteroid
  • 3-hydroxysteroid
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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
logP4.7ALOGPS
logP5.5ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)13.66ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity127.19 m³·mol⁻¹ChemAxon
Polarizability53.81 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
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]+211.69532859911
AllCCS[M+H-H2O]+209.86532859911
AllCCS[M+Na]+213.84932859911
AllCCS[M+NH4]+213.37132859911
AllCCS[M-H]-206.232859911
AllCCS[M+Na-2H]-208.58132859911
AllCCS[M+HCOO]-211.35332859911
DeepCCS[M-2H]-238.49230932474
DeepCCS[M+Na]+213.71930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-deoxoteasterone 10V, Positive-QTOFsplash10-014r-1114900000-5ed48c2b65d96b27e2b52015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-deoxoteasterone 20V, Positive-QTOFsplash10-0gir-6229200000-d350d97833462e598b542015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-deoxoteasterone 40V, Positive-QTOFsplash10-0uyr-9385200000-89f07e31c83390280f9c2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-deoxoteasterone 10V, Positive-QTOFsplash10-014r-1114900000-5ed48c2b65d96b27e2b52015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-deoxoteasterone 20V, Positive-QTOFsplash10-0gir-6229200000-d350d97833462e598b542015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-deoxoteasterone 40V, Positive-QTOFsplash10-0uyr-9385200000-89f07e31c83390280f9c2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-deoxoteasterone 10V, Negative-QTOFsplash10-001i-0001900000-f55973032b5a24b0b8e22015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-deoxoteasterone 20V, Negative-QTOFsplash10-0fz9-6329800000-d06495dc794d547325e72015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-deoxoteasterone 40V, Negative-QTOFsplash10-0zn9-9216100000-4799b4107fa01863139a2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-deoxoteasterone 10V, Negative-QTOFsplash10-001i-0001900000-f55973032b5a24b0b8e22015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-deoxoteasterone 20V, Negative-QTOFsplash10-0fz9-6329800000-d06495dc794d547325e72015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-deoxoteasterone 40V, Negative-QTOFsplash10-0zn9-9216100000-4799b4107fa01863139a2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-deoxoteasterone 10V, Positive-QTOFsplash10-0udr-0079300000-095dd1f6e59f294a73b62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-deoxoteasterone 20V, Positive-QTOFsplash10-000i-6396000000-20d99ba0b5729348af0e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-deoxoteasterone 40V, Positive-QTOFsplash10-0a5d-8900000000-1a2f64714f586622eaf32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-deoxoteasterone 10V, Negative-QTOFsplash10-001i-0000900000-df8ce6eb42730d635f362021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-deoxoteasterone 20V, Negative-QTOFsplash10-001i-0101900000-51d835f7df67b5cc79b52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-deoxoteasterone 40V, Negative-QTOFsplash10-001i-3009800000-d2a0d07170d631db96c42021-10-21Wishart LabView Spectrum
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 IDFDB030593
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73229504
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 ReferencesNot Available