Showing metabocard for 16b-Hydroxystanozolol (BMDB0003166)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:03:00 UTC
Update Date2020-04-22 15:11:47 UTC
BMDB IDBMDB0003166
Secondary Accession Numbers
  • BMDB03166
Metabolite Identification
Common Name16b-Hydroxystanozolol
Description16b-Hydroxystanozolol belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton. Based on a literature review a small amount of articles have been published on 16b-Hydroxystanozolol.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
16-HydroxystanozololMeSH
16-Hydroxystanozolol, (5alpha,16alpha,17alpha)-isomerMeSH
16-Hydroxystanozolol, (5alpha,16alpha,17beta)-isomerMeSH
(5a,16b,17b)-17-Methyl-'h-androst-2-eno[3,2-c]pyrazole-16,17-diolHMDB
16b-OH-StanozololHMDB
16beta-HydroxystanozololHMDB
Cyclopenta[7,8]phenanthro[2,3-c]pyrazole, 2'H-androst-2-eno[3,2-c]pyrazole-16,17-diol deriv.HMDB
Chemical FormulaC21H32N2O2
Average Molecular Weight344.491
Monoisotopic Molecular Weight344.246378278
IUPAC Name(1S,2S,10S,13R,14S,16S,17R,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁸]icosa-4(8),5-diene-16,17-diol
Traditional Name(1S,2S,10S,13R,14S,16S,17R,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁸]icosa-4(8),5-diene-16,17-diol
CAS Registry Number125590-76-3
SMILES
[H][C@@]12C[C@H](O)[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=C(C[C@]12C)C=NN3
InChI Identifier
InChI=1S/C21H32N2O2/c1-19-10-12-11-22-23-17(12)8-13(19)4-5-14-15(19)6-7-20(2)16(14)9-18(24)21(20,3)25/h11,13-16,18,24-25H,4-10H2,1-3H3,(H,22,23)/t13-,14+,15-,16-,18-,19-,20-,21-/m0/s1
InChI KeyIZGBPAAEPVNBGA-BWPSUJIGSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassEstrane steroids
Direct ParentEstrane steroids
Alternative Parents
Substituents
  • Estrane-skeleton
  • Hydroxysteroid
  • 16-beta-hydroxysteroid
  • 16-hydroxysteroid
  • 17-hydroxysteroid
  • Azole
  • Cyclic alcohol
  • Pyrazole
  • Tertiary alcohol
  • Heteroaromatic compound
  • 1,2-diol
  • Secondary alcohol
  • Organoheterocyclic compound
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.801Not Available
Predicted Properties
PropertyValueSource
logP3.14ALOGPS
logP2.62ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)13.49ChemAxon
pKa (Strongest Basic)2.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity98.61 m³·mol⁻¹ChemAxon
Polarizability40.12 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uxs-1298000000-e5922c5f2c2da69632b5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-3236900000-157d8d09efaeaf84d26bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-3dce83afdfd62c3562f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar0-0093000000-d8197d56bb13cd018ce9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldi-7987000000-c63f25f5fb379062b178View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-d62368294f0bd1560d22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00mo-0009000000-1b482a36251fc401712aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2049000000-6cd31c36847fe353db02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0029000000-eecedc58c6f30dab7690View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000j-0964000000-f58bdd1b840402e74de4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0590000000-c98f4d460e53eb3a27b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-f0c9f6f6d6de10398e83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0049000000-0ebdb8c09f289f5ce0bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0029000000-60ec668969053e23118dView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0003166
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023118
KNApSAcK IDNot Available
Chemspider ID30776558
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14299609
PDB IDNot Available
ChEBI ID166767
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available