Showing metabocard for 5alpha-Androstan-3alpha,17beta-diol disulfate (BMDB0096249)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:03:39 UTC
Update Date2020-04-22 18:57:00 UTC
BMDB IDBMDB0096249
Secondary Accession Numbers
  • BMDB96249
Metabolite Identification
Common Name5alpha-Androstan-3alpha,17beta-diol disulfate
Description5alpha-Androstan-3alpha,17beta-diol disulfate, also known as 5a-androstan-3a,17b-diol disulfuric acid or 5α-androstan-3α,17β-ylene sulfate, 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 a small amount of articles have been published on 5alpha-Androstan-3alpha,17beta-diol disulfate.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(3alpha,5alpha,17beta)-Androstane-3,17-diyl bis(hydrogen sulfate)ChEBI
(3a,5a,17b)-Androstane-3,17-diyl bis(hydrogen sulfate)Generator
(3a,5a,17b)-Androstane-3,17-diyl bis(hydrogen sulfuric acid)Generator
(3a,5a,17b)-Androstane-3,17-diyl bis(hydrogen sulphate)Generator
(3a,5a,17b)-Androstane-3,17-diyl bis(hydrogen sulphuric acid)Generator
(3alpha,5alpha,17beta)-Androstane-3,17-diyl bis(hydrogen sulfuric acid)Generator
(3alpha,5alpha,17beta)-Androstane-3,17-diyl bis(hydrogen sulphate)Generator
(3alpha,5alpha,17beta)-Androstane-3,17-diyl bis(hydrogen sulphuric acid)Generator
(3Α,5α,17β)-androstane-3,17-diyl bis(hydrogen sulfate)Generator
(3Α,5α,17β)-androstane-3,17-diyl bis(hydrogen sulfuric acid)Generator
(3Α,5α,17β)-androstane-3,17-diyl bis(hydrogen sulphate)Generator
(3Α,5α,17β)-androstane-3,17-diyl bis(hydrogen sulphuric acid)Generator
5a-Androstan-3a,17b-diol disulfateGenerator
5a-Androstan-3a,17b-diol disulfuric acidGenerator
5a-Androstan-3a,17b-diol disulphateGenerator
5a-Androstan-3a,17b-diol disulphuric acidGenerator
5alpha-Androstan-3alpha,17beta-diol disulfuric acidGenerator
5alpha-Androstan-3alpha,17beta-diol disulphateGenerator
5alpha-Androstan-3alpha,17beta-diol disulphuric acidGenerator
5Α-androstan-3α,17β-diol disulfateGenerator
5Α-androstan-3α,17β-diol disulfuric acidGenerator
5Α-androstan-3α,17β-diol disulphateGenerator
5Α-androstan-3α,17β-diol disulphuric acidGenerator
5a-Androstane-3a,17b-diol disulfateHMDB
5a-Androstane-3a,17b-diol disulfuric acidHMDB
5a-Androstane-3a,17b-diol disulphateHMDB
5a-Androstane-3a,17b-diol disulphuric acidHMDB
5alpha-Androstane-3alpha,17beta-diol disulfuric acidHMDB
5alpha-Androstane-3alpha,17beta-diol disulphateHMDB
5alpha-Androstane-3alpha,17beta-diol disulphuric acidHMDB
5Α-androstane-3α,17β-diol disulfateHMDB
5Α-androstane-3α,17β-diol disulfuric acidHMDB
5Α-androstane-3α,17β-diol disulphateHMDB
5Α-androstane-3α,17β-diol disulphuric acidHMDB
5alpha-Androstan-3alpha,17beta-ylene sulfateHMDB
5alpha-Androstan-3alpha,17beta-ylene sulphateHMDB
5alpha-Androstane-3alpha,17beta-diol disulfateHMDB
5alpha-Androstane-3alpha,17beta-diol, 3,17-disulfateHMDB
5alpha-Androstane-3alpha,17beta-diol, 3,17-disulphateHMDB
5alpha-Androstane-3alpha,17beta-diol, bis(hydrogen sulfate)HMDB
5alpha-Androstane-3alpha,17beta-diol, bis(hydrogen sulphate)HMDB
5Α-androstan-3α,17β-ylene sulfateHMDB
5Α-androstan-3α,17β-ylene sulphateHMDB
5Α-androstane-3α,17β-diol, 3,17-disulfateHMDB
5Α-androstane-3α,17β-diol, 3,17-disulphateHMDB
5Α-androstane-3α,17β-diol, bis(hydrogen sulfate)HMDB
5Α-androstane-3α,17β-diol, bis(hydrogen sulphate)HMDB
Chemical FormulaC19H32O8S2
Average Molecular Weight452.58
Monoisotopic Molecular Weight452.153860338
IUPAC Name[(1S,2S,5R,7S,10R,11S,14S,15S)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]oxidanesulfonic acid
Traditional Name[(1S,2S,5R,7S,10R,11S,14S,15S)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]12CC[C@H](OS(O)(=O)=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
InChI Identifier
InChI=1S/C19H32O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1
InChI KeyJHFAETDERBWUOO-KHOSGYARSA-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
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.87ALOGPS
logP3.31ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-1.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area127.2 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity104.61 m³·mol⁻¹ChemAxon
Polarizability46.77 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-076r-0149500000-9bb4f0ad0b2cf48f04a0View 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, Negativesplash10-0udi-0005900000-90e38cd71c7e9ac0a1f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1079100000-976c0cda8b6735ebbf41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001r-9065000000-ec746064aea15981d436View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0028900000-0c83ed2b26d09e0cc09fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0095000000-6b225ae37cae84f54042View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001j-1492000000-56f2a979b080c814f6e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-9950b041d95e0821557bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-7000900000-aa0196952253c079a4d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000200000-8152a3a701767558f4a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0002900000-7d5948e032d77b00a41aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-0092000000-a47f27f0f65376635a64View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2982000000-fbf2afdc8496b4e2df87View in MoNA
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094682
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066599
KNApSAcK IDNot Available
Chemspider ID58163604
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound56639109
PDB IDNot Available
ChEBI ID133101
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available