Testosterone sulfate (CHEM021796)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:12:41 UTC
Update Date2016-11-09 01:17:22 UTC
Accession NumberCHEM021796
Identification
Common NameTestosterone sulfate
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Testosterone-17beta-sulfateChEBI
Testosterone-17b-sulfateGenerator
Testosterone-17b-sulfuric acidGenerator
Testosterone-17b-sulphateGenerator
Testosterone-17b-sulphuric acidGenerator
Testosterone-17beta-sulfuric acidGenerator
Testosterone-17beta-sulphateGenerator
Testosterone-17beta-sulphuric acidGenerator
Testosterone-17β-sulfateGenerator
Testosterone-17β-sulfuric acidGenerator
Testosterone-17β-sulphateGenerator
Testosterone-17β-sulphuric acidGenerator
Testosterone sulfuric acidGenerator
Testosterone sulphateGenerator
Testosterone sulphuric acidGenerator
17-O-SulfotestosteroneHMDB
17beta-(Sulfooxy)androst-4-en-3-oneHMDB
Testosterone 17-sulfateHMDB
Testosterone 17-sulphateHMDB
Testosterone 17b-sulfateHMDB
Testosterone 17b-sulphateHMDB
Testosterone hydrogen sulfateHMDB
Testosterone hydrogen sulphateHMDB
Testosterone monosulfateHMDB
Testosterone monosulphateHMDB
Testosterone-17-sulfateHMDB
Testosterone-17-sulphateHMDB
AndroGelHMDB
AstraZeneca brand OF testosteroneHMDB
GlaxoSmithKline brand OF testosteroneHMDB
Hauck brand OF testosteroneHMDB
Schering brand OF testosteroneHMDB
TestolinHMDB
Testosterone-17-sulfate, (17alpha)-isomerHMDB
Testosterone-17-sulfate, ammonium saltHMDB
Testosterone-17-sulfate, sodium saltHMDB
17 beta Hydroxy 4 androsten 3 oneHMDB
17 beta Hydroxy 8 alpha 4 androsten 3 oneHMDB
HisteroneHMDB
SustanonHMDB
17-beta-Hydroxy-4-androsten-3-oneHMDB
Faulding brand OF testosteroneHMDB
Ferring brand OF testosteroneHMDB
8 IsotestosteroneHMDB
8-IsotestosteroneHMDB
Paladin brand OF testosteroneHMDB
Pasadena brand OF testosteroneHMDB
Solvay brand OF testosteroneHMDB
SterotateHMDB
TestosteroneHMDB
Unimed brand OF testosteroneHMDB
Dr. kade brand OF testosteroneHMDB
TestimHMDB
TestopelHMDB
AndropatchHMDB
CEPA brand OF testosteroneHMDB
Ortho brand OF testosteroneHMDB
17-beta-Hydroxy-8 alpha-4-androsten-3-oneHMDB
Auxilium pharmaceuticals inc. brand OF testosteroneHMDB
Bartor brand OF testosteroneHMDB
Ulmer brand OF testosteroneHMDB
Watson brand OF testosteroneHMDB
AndrodermHMDB
AndrotopHMDB
SmithKline beecham brand OF testosteroneHMDB
TestodermHMDB
Chemical FormulaC19H28O5S
Average Molecular Mass368.488 g/mol
Monoisotopic Mass368.166 g/mol
CAS Registry Number651-45-6
IUPAC Name[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]oxidanesulfonic acid
Traditional Nametestosterone sulfate
SMILES[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
InChI IdentifierInChI=1S/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17-,18-,19-/m0/s1
InChI KeyWAQBISPOEAOCOG-DYKIIFRCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSulfated steroids
Direct ParentSulfated steroids
Alternative Parents
Substituents
  • Sulfated steroid skeleton
  • Androgen-skeleton
  • Androstane-skeleton
  • 3-oxo-delta-4-steroid
  • 3-oxosteroid
  • Oxosteroid
  • Delta-4-steroid
  • Cyclohexenone
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Ketone
  • Cyclic ketone
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.007 g/LALOGPS
logP0.13ALOGPS
logP3.42ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity94.42 m³·mol⁻¹ChemAxon
Polarizability39.59 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f76-0479000000-bdb3d4908eb17de0bf8eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0039000000-3c70201ac318944d2318Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0291000000-40eaf6c5a80279466483Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-4973000000-432f25c70a6a5a3f7b22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0029000000-c0079f3c134f1d99c4edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-1092000000-705a336c46754ed24422Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-008i-4090000000-c74eaf7f9b7239e6720bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-c58c9c29bacda1fca240Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-7009000000-fd0f50e05b7ebfdcc66aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9003000000-58fd5118dcd0e2d4f5c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0019000000-810038c8bedbbf20ea25Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0300-0891000000-45adc8bb06a4d3a47728Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0910000000-abcfbb505d2cd01adbeaSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0002833
FooDB IDFDB023072
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG ID2794968
BioCyc IDNot Available
METLIN ID3558
PDB IDNot Available
Wikipedia LinkTestosterone sulfate
Chemspider ID106493
ChEBI ID84094
PubChem Compound ID119207
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Holden, G. W.; Levi, I.; Bromley, R. Sodium testosterone sulfate. Journal of the American Chemical Society (1949), 71 3844.
2. Holden, G. W.; Levi, I.; Bromley, R. Sodium testosterone sulfate. Journal of the American Chemical Society (1949), 71 3844.
3. Takanashi K: [Studies on 2-hydroxyestradiol 17-sulfate derived from fetoplacental unit: the antioxidant as a potential defense substance against preeclampsia]. Yakugaku Zasshi. 2003 Jun;123(6):399-411.
4. Laatikainen T, Apter D, Wahlstrom T: Steroids in spermatic and peripheral vein blood in testicular feminization. Fertil Steril. 1980 Nov;34(5):461-4.
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=21849521
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=3609707