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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:14:57 UTC
Update Date2021-09-24 08:14:57 UTC
HMDB IDHMDB0304235
Secondary Accession NumbersNone
Metabolite Identification
Common Name6alpha-hydroxy-castasterone
Description6alpha-hydroxy-castasterone belongs to pentahydroxy bile acids, alcohols and derivatives class of compounds. Those are bile acids, alcohols or derivatives bearing five hydroxyl groups. 6alpha-hydroxy-castasterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6alpha-hydroxy-castasterone can be found in a number of food items such as common salsify, chicory roots, muscadine grape, and ginseng, which makes 6alpha-hydroxy-castasterone a potential biomarker for the consumption of these food products.
Structure
Thumb
Synonyms
ValueSource
6a-Hydroxy-castasteroneGenerator
6Α-hydroxy-castasteroneGenerator
Chemical FormulaC28H50O5
Average Molecular Weight466.703
Monoisotopic Molecular Weight466.36582471
IUPAC Name14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5,8-triol
Traditional Name14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5,8-triol
CAS Registry NumberNot Available
SMILES
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(O)C4CC(O)C(O)CC4(C)C3CCC12C
InChI Identifier
InChI=1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3
InChI KeyCVXIEYXJQSRIAC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentPentahydroxy bile acids, alcohols and derivatives
Alternative Parents
Substituents
  • Ergosterol-skeleton
  • Pentahydroxy bile acid, alcohol, or derivatives
  • Ergostane-skeleton
  • 23-hydroxysteroid
  • 22-hydroxysteroid
  • Hydroxysteroid
  • 3-hydroxysteroid
  • 6-hydroxysteroid
  • 2-hydroxysteroid
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
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
Predicted Chromatographic Properties
Spectra
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 IDFDB030613
KNApSAcK IDNot Available
Chemspider ID21232287
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73197911
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