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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-10-11 04:07:15 UTC
Update Date2022-03-07 03:18:13 UTC
HMDB IDHMDB0186954
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Androsten-3beta,17beta-diol 3-sulfate
Description4-Androsten-3beta,17beta-diol 3-sulfate, also known as 4-androsten-3β,17β-diol 3-sulfuric acid or androstenediol-3-sulphate, belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Based on a literature review very few articles have been published on 4-Androsten-3beta,17beta-diol 3-sulfate.
Structure
Thumb
Synonyms
Chemical FormulaC19H30O5S
Average Molecular Weight370.5
Monoisotopic Molecular Weight370.18139524
IUPAC Name[(1S,2R,5S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-yl]oxidanesulfonic acid
Traditional Name[(1S,2R,5S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-yl]oxidanesulfonic acid
CAS Registry Number26704-15-4
SMILES
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@H](CC[C@]12C)OS(O)(=O)=O
InChI Identifier
InChI=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/h11,13-17,20H,3-10H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,17-,18-,19-/m0/s1
InChI KeyVPDALJSLCNNODJ-LOVVWNRFSA-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
  • Androstane-skeleton
  • 17-hydroxysteroid
  • Hydroxysteroid
  • Delta-4-steroid
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129670631
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Yousri NA, Bayoumy K, Elhaq WG, Mohney RP, Emadi SA, Hammoudeh M, Halabi H, Masri B, Badsha H, Uthman I, Plenge R, Saxena R, Suhre K, Arayssi T: Large Scale Metabolic Profiling identifies Novel Steroids linked to Rheumatoid Arthritis. Sci Rep. 2017 Aug 22;7(1):9137. doi: 10.1038/s41598-017-05439-1. [PubMed:28831053 ]