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Androsterone (M2MDB006132)

Record Information
Version2.0
Creation Date2015-09-08 17:48:25 -0600
Update Date2015-09-08 17:48:25 -0600
Secondary Accession Numbers
  • ECMDB24015
Identification
Name:Androsterone
Description
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms:
ValueSource
(3alpha,5alpha)-3-Hydroxyandrostan-17-oneChEBI
3-Epihydroxyetioallocholan-17-oneChEBI
3alpha-Hydroxy-5alpha-androstan-17-oneChEBI
3alpha-Hydroxyetioallocholan-17-oneChEBI
5alpha-Androstane-3alpha-ol-17-oneChEBI
5alpha-AndrosteroneChEBI
AndrokinineChEBI
AndrotineChEBI
cis-AndrosteroneChEBI
(3a,5a)-3-Hydroxyandrostan-17-oneGenerator
(3Α,5α)-3-hydroxyandrostan-17-oneGenerator
3a-Hydroxy-5a-androstan-17-oneGenerator
3Α-hydroxy-5α-androstan-17-oneGenerator
3a-Hydroxyetioallocholan-17-oneGenerator
3Α-hydroxyetioallocholan-17-oneGenerator
5a-Androstane-3a-ol-17-oneGenerator
5Α-androstane-3α-ol-17-oneGenerator
5a-AndrosteroneGenerator
5Α-androsteroneGenerator
3-alpha-Hydroxy-5-alpha-androstan-17-oneHMDB
3 alpha Hydroxy 5 alpha androstan 17 oneHMDB
5 alpha Androstan 3 alpha ol 17 oneHMDB
5 alpha-Androstan-3 alpha-ol-17-oneHMDB
EpiandrosteroneHMDB
3-alpha-Hydroxy-17-androstanoneHMDB
3-alpha-Hydroxy-5-alpha-androstane-17-oneHMDB
3-alpha-Hydroxy-5alpha-androstan-17-oneHMDB
3-alpha-Hydroxyetioallocholan-17-oneHMDB
3-Hydroxy-(3-alpha,5-alpha)-androstan-17-oneHMDB
3-Hydroxyandrostan-17-oneHMDB
3alpha-Hydroxy-17-androstanoneHMDB
5-alpha-Androstan-3-alpha-ol-17-oneHMDB
5-alpha-Androstane-3alpha-ol-17-oneHMDB
5-alpha-AndrosteroneHMDB
Androstanon-3-alpha-ol-17-oneHMDB
Atromide iciHMDB
3Α-hydroxy-17-androstanoneHMDB
3Α-hydroxy-5α-androstane-17-oneHMDB
5Α-androstan-17-one-3α-olHMDB
5Α-androstan-3α-ol-17-oneHMDB
3alpha-Hydroxy-5alpha-androstane-17-oneHMDB
5alpha-Androstan-17-one-3alpha-olHMDB
5alpha-Androstan-3alpha-ol-17-oneHMDB
AndrosteroneHMDB
Chemical Formula:C19H30O2
Weight:Average: 290.4403
Monoisotopic: 290.224580204
InChI Key:QGXBDMJGAMFCBF-XYQQMQERSA-N
InChI:InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13?,14-,15-,16-,18-,19-/m0/s1
CAS number:Not Available
IUPAC Name:(1S,2S,5R,7S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-one
Traditional IUPAC Name:(1S,2S,5R,7S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-one
SMILES:[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(O)CC[C@]12C
Chemical Taxonomy
Description belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassAndrostane steroids
Direct ParentAndrogens and derivatives
Alternative Parents
Substituents
  • Androgen-skeleton
  • 3-hydroxysteroid
  • 3-alpha-hydroxysteroid
  • Oxosteroid
  • 17-oxosteroid
  • Hydroxysteroid
  • Cyclic alcohol
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Physical Properties
State:Not Available
Charge:0
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility0.0064 g/LALOGPS
logP3.71ALOGPS
logP3.77ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)18.3ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity83.81 m³·mol⁻¹ChemAxon
Polarizability34.56 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Membrane
Reactions:
SMPDB Pathways:Not Available
KEGG Pathways:Not Available
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-056u-6920000000-1d886b76fe1f65860afbView in MoNA
GC-MSGC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)splash10-00al-9820000000-321baddda5ac4f8adaa7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0536-7900000000-8cce10a8e140584407c3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-fbea13833f57d0820cd8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-052r-6490000000-d9f8bf6f9bc4664ccad2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-f56a880ba97983c7e021View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0bta-0930000000-49751ee4f183943f62faView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-f81b1315d55db1d47ec4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-001c-7190000000-e870cf89a876e5f81d31View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0390000000-85c48da18cebca66ba3cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 55V, Positivesplash10-00di-0090000000-4a8b942c855c02555969View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0bta-0930000000-078d7455103eab0cf1eeView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0390000000-905b691e9dad87bc603cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-00di-0090000000-514df1ac9844abce75a9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-1930000000-b9c49a039799b0a23e04View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-08gj-0900000000-9f326ea5c1c454997fd3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-02cv-0900000000-9d78808dd524e4ca6c50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-0090000000-42eb8c941695a061666dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-0290000000-1a37c17eb6ea7be9211cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06u7-2790000000-d6e7cebd4af538181f77View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-9e9f9de3b33af0311acdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-5ba62f51f815ded16002View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0596-2190000000-513ad65531fff88b9f69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-c8c452fd99c6bb4f3631View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-c8c452fd99c6bb4f3631View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0090000000-00c0e7de4e528b98df5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-afb176951034ef62419fView in MoNA
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID16032
HMDB IDHMDB0000031
Pubchem Compound ID5879
Kegg IDC00523
ChemSpider ID5668
Wikipedia IDAndrosterone
BioCyc IDNot Available