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11beta-Hydroxyandrost-4-ene-3,17-dione (FDB024075)

Record Information
Version1.0
Creation date2011-09-21 00:39:29 UTC
Update date2019-11-26 03:21:11 UTC
Primary IDFDB024075
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name11beta-Hydroxyandrost-4-ene-3,17-dione
Description11b-Hydroxyandrost-4-ene-3,17-dione 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. Based on a literature review very few articles have been published on 11b-Hydroxyandrost-4-ene-3,17-dione.
CAS Number382-44-5
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.082 g/LALOGPS
logP2ALOGPS
logP2.62ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)14.88ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity85.2 m³·mol⁻¹ChemAxon
Polarizability34 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H26O3
IUPAC name(1S,2R,10S,11S,15S,17S)-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-dione
InChI IdentifierInChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1
InChI KeyWSCUHXPGYUMQEX-KCZNZURUSA-N
Isomeric SMILES[H][C@@]12CCC(=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
Average Molecular Weight302.4079
Monoisotopic Molecular Weight302.188194698
Classification
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-oxo-delta-4-steroid
  • 3-oxosteroid
  • 11-hydroxysteroid
  • 11-alpha-hydroxysteroid
  • Oxosteroid
  • 17-oxosteroid
  • Hydroxysteroid
  • Delta-4-steroid
  • Cyclohexenone
  • Cyclic alcohol
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS11beta-Hydroxyandrost-4-ene-3,17-dione, 2 MEOX; 1 TMS, GC-MS Spectrumsplash10-004l-3910000000-864596355d4bd5bc57ebSpectrum
GC-MS11beta-Hydroxyandrost-4-ene-3,17-dione, 2 MEOX; 1 TMS, GC-MS Spectrumsplash10-004l-3910000000-c46c82c8cd1520de758aSpectrum
GC-MS11beta-Hydroxyandrost-4-ene-3,17-dione, non-derivatized, GC-MS Spectrumsplash10-004l-3910000000-864596355d4bd5bc57ebSpectrum
GC-MS11beta-Hydroxyandrost-4-ene-3,17-dione, non-derivatized, GC-MS Spectrumsplash10-004l-3910000000-c46c82c8cd1520de758aSpectrum
GC-MS11beta-Hydroxyandrost-4-ene-3,17-dione, non-derivatized, GC-MS Spectrumsplash10-0006-1910000000-28fc2933c916fa6c0498Spectrum
GC-MS11beta-Hydroxyandrost-4-ene-3,17-dione, non-derivatized, GC-MS Spectrumsplash10-052g-3900000000-7248d2399f8c011fde60Spectrum
GC-MS11beta-Hydroxyandrost-4-ene-3,17-dione, non-derivatized, GC-MS Spectrumsplash10-002f-1910000000-5225746504a97a171253Spectrum
GC-MS11beta-Hydroxyandrost-4-ene-3,17-dione, non-derivatized, GC-MS Spectrumsplash10-0006-2910000000-134e010b3748f246dfb3Spectrum
Predicted GC-MS11beta-Hydroxyandrost-4-ene-3,17-dione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0c00-0690000000-fdef84fb9f873beec493Spectrum
Predicted GC-MS11beta-Hydroxyandrost-4-ene-3,17-dione, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-2229000000-d8ccf3de158d93d50f86Spectrum
Predicted GC-MS11beta-Hydroxyandrost-4-ene-3,17-dione, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00dj-0940000000-946973357b1a9dbd0bac2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-00ea-0910000000-10e08335de9f95237f962021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0udr-0595000000-0dd9f29b5ea851a1cff32021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-5542fe740097968c91c82021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0udr-0595000000-46960347771913b91e952021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00dj-0940000000-d00022ddcd9d56f625c32021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-05di-0900000000-035e75c0f4f4fd4f802b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-05di-0900000000-45d09701cee72610e7882021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-00ea-0910000000-3ce8e2ffdd3a77c6023e2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-0094000000-056565c94e82d149c42b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kw0-0190000000-2cc4873310eff92870322017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0553-3390000000-a6f85689c2880fe5404b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0029000000-4dba45b5e06401595fb42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0069000000-cf44b11813cdb2dd6a4d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0596-2090000000-8efa9e28fb744da40fe82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-4360bacaf95498925fe52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0019000000-9d8b0b7e4c813a488c722021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gi4-3191000000-a3a8e2d4187809cf55c92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0019000000-a31baae7fa83b1a9cb202021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0191000000-e129764a182242d099d82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08gu-6940000000-d47ec13939e42c246ba82021-09-23View Spectrum
NMRNot Available
ChemSpider ID84958
ChEMBL IDCHEMBL2311170
KEGG Compound IDC05284
Pubchem Compound ID94141
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06773
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Corticosteroid 11-beta-dehydrogenase isozyme 1HSD11B1P28845
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference