Record Information
Version1.0
Creation date2011-09-21 00:24:03 UTC
Update date2015-07-21 06:57:29 UTC
Primary IDFDB023062
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAndrosterone sulfate
DescriptionAndrosterone sulfate, also known as andros-S, belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Androsterone sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number2479-86-9
Structure
Thumb
Synonyms
SynonymSource
3alpha-Hydroxy-5alpha-androstan-17-one 3-sulfateChEBI
5alpha-Androstane-3alpha-ol-17-one sulfateChEBI
3a-Hydroxy-5a-androstan-17-one 3-sulfateGenerator
3a-Hydroxy-5a-androstan-17-one 3-sulfuric acidGenerator
3a-Hydroxy-5a-androstan-17-one 3-sulphateGenerator
3a-Hydroxy-5a-androstan-17-one 3-sulphuric acidGenerator
3alpha-Hydroxy-5alpha-androstan-17-one 3-sulfuric acidGenerator
3alpha-Hydroxy-5alpha-androstan-17-one 3-sulphateGenerator
3alpha-Hydroxy-5alpha-androstan-17-one 3-sulphuric acidGenerator
3Α-hydroxy-5α-androstan-17-one 3-sulfateGenerator
3Α-hydroxy-5α-androstan-17-one 3-sulfuric acidGenerator
3Α-hydroxy-5α-androstan-17-one 3-sulphateGenerator
3Α-hydroxy-5α-androstan-17-one 3-sulphuric acidGenerator
5a-Androstane-3a-ol-17-one sulfateGenerator
5a-Androstane-3a-ol-17-one sulfuric acidGenerator
5a-Androstane-3a-ol-17-one sulphateGenerator
5a-Androstane-3a-ol-17-one sulphuric acidGenerator
5alpha-Androstane-3alpha-ol-17-one sulfuric acidGenerator
5alpha-Androstane-3alpha-ol-17-one sulphateGenerator
5alpha-Androstane-3alpha-ol-17-one sulphuric acidGenerator
5Α-androstane-3α-ol-17-one sulfateGenerator
5Α-androstane-3α-ol-17-one sulfuric acidGenerator
5Α-androstane-3α-ol-17-one sulphateGenerator
5Α-androstane-3α-ol-17-one sulphuric acidGenerator
Androsterone sulfuric acidGenerator
Androsterone sulphateGenerator
Androsterone sulphuric acidGenerator
3alpha-Sulfate-5alpha-androstan-17-oneHMDB
5alpha-Androsterone sulfateHMDB
5alpha-Androsterone sulphateHMDB
Andros-SHMDB
Androsterone 3alpha-sulfateHMDB
Androsterone 3alpha-sulphateHMDB
Androsterone monosulfateHMDB
Androsterone monosulphateHMDB
Androsterone sulfate, (3alpha,5beta)-isomerHMDB
Androsterone sulfate, (3beta,5alpha)-isomerHMDB
Androsterone sulfate, (3beta,5beta)-isomerHMDB
Androsterone sulfate, sodium saltHMDB
Androsterone sulfate, sodium salt, (3alpha,5beta)-isomerHMDB
Androsterone sulfate, sodium salt, (3beta,5alpha)-isomerHMDB
Epiandrosterone sulfateHMDB
Androsterone sulfateMeSH
Androsterone sulfic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility0.0048 g/LALOGPS
logP0.45ALOGPS
logP3.82ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity93.8 m³·mol⁻¹ChemAxon
Polarizability40.01 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H30O5S
IUPAC name[(1S,2S,5R,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxidanesulfonic acid
InChI IdentifierInChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13+,14-,15-,16-,18-,19-/m0/s1
InChI KeyZMITXKRGXGRMKS-HLUDHZFRSA-N
Isomeric SMILES[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)OS(O)(=O)=O
Average Molecular Weight370.504
Monoisotopic Molecular Weight370.18139476
Classification
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
  • Androstane-skeleton
  • 17-oxosteroid
  • Oxosteroid
  • Sulfuric acid ester
  • Sulfuric acid monoester
  • Sulfate-ester
  • Alkyl sulfate
  • Organic sulfuric acid or derivatives
  • Ketone
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

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
Predicted GC-MSAndrosterone sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-0198000000-4c5a7a41e009f264e2deSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0049000000-bebc98c547fc3453b68aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0091000000-bcf45b9068c011eeccc9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lxt-4592000000-35783b6b3e3984a95594Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0029000000-0159b1c3007356200d05Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1092000000-8a8f3a15b4b976801efbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ei-6090000000-e541f7c26cb75cbe027cSpectrum
NMRNot Available
ChemSpider ID140383
ChEMBL IDCHEMBL2074598
KEGG Compound IDNot Available
Pubchem Compound ID159663
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02759
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 IDDehydroepiandrosterone sulfate
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
Sulfotransferase family cytosolic 2B member 1SULT2B1O00204
Pathways
NameSMPDB LinkKEGG Link
Androgen and Estrogen MetabolismSMP00068 map00150
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference