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Showing Compound 16alpha-hydroxydehydroepiandrosterone 3-sulfate (FDB034847)

Record Information
Version1.0
Creation date2019-08-07 19:55:27 UTC
Update date2020-04-06 23:39:26 UTC
Primary IDFDB034847
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name16alpha-hydroxydehydroepiandrosterone 3-sulfate
Description16alpha-hydroxydehydroepiandrosterone 3-sulfate, also known as 16a-hydroxy-dhea 3-sulfuric acid or (3beta)-16alpha-hydroxy-17-oxoandrost-5-en-3-yl 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. 16alpha-hydroxydehydroepiandrosterone 3-sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
16a-Hydroxydehydroepiandrosterone 3-sulfateGenerator
16a-Hydroxydehydroepiandrosterone 3-sulfuric acidGenerator
16a-Hydroxydehydroepiandrosterone 3-sulphateGenerator
16a-Hydroxydehydroepiandrosterone 3-sulphuric acidGenerator
16alpha-Hydroxydehydroepiandrosterone 3-sulfuric acidGenerator
16alpha-Hydroxydehydroepiandrosterone 3-sulphateGenerator
16alpha-Hydroxydehydroepiandrosterone 3-sulphuric acidGenerator
16α-Hydroxydehydroepiandrosterone 3-sulfateGenerator
16α-hydroxydehydroepiandrosterone 3-sulfuric acidGenerator
16α-Hydroxydehydroepiandrosterone 3-sulphateGenerator
16α-hydroxydehydroepiandrosterone 3-sulphuric acidGenerator
(3b)-16a-Hydroxy-17-oxoandrost-5-en-3-yl sulfateHMDB, Generator
(3b)-16a-Hydroxy-17-oxoandrost-5-en-3-yl sulfuric acidHMDB, Generator
(3b)-16a-Hydroxy-17-oxoandrost-5-en-3-yl sulphateHMDB, Generator
(3b)-16a-Hydroxy-17-oxoandrost-5-en-3-yl sulphuric acidHMDB, Generator
(3b,16a)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulfateHMDB, Generator
(3b,16a)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulfuric acidHMDB, Generator
(3b,16a)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulphateHMDB, Generator
(3b,16a)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulphuric acidHMDB, Generator
(3beta)-16alpha-Hydroxy-17-oxoandrost-5-en-3-yl sulfateHMDB, ChEBI
(3beta)-16alpha-Hydroxy-17-oxoandrost-5-en-3-yl sulfuric acidHMDB, Generator
(3beta)-16alpha-Hydroxy-17-oxoandrost-5-en-3-yl sulphateHMDB, Generator
(3beta)-16alpha-Hydroxy-17-oxoandrost-5-en-3-yl sulphuric acidHMDB, Generator
(3beta,16alpha)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulfateHMDB, ChEBI
(3beta,16alpha)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulfuric acidHMDB, Generator
(3beta,16alpha)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulphateHMDB, Generator
(3beta,16alpha)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulphuric acidHMDB, Generator
(3β)-16α-Hydroxy-17-oxoandrost-5-en-3-yl sulfateHMDB, Generator
(3β)-16α-hydroxy-17-oxoandrost-5-en-3-yl sulfuric acidHMDB, Generator
(3β)-16α-Hydroxy-17-oxoandrost-5-en-3-yl sulphateHMDB, Generator
(3β)-16α-hydroxy-17-oxoandrost-5-en-3-yl sulphuric acidHMDB, Generator
(3β,16α)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulfateHMDB, Generator
(3β,16α)-16-hydroxy-17-oxoandrost-5-en-3-yl sulfuric acidHMDB, Generator
(3β,16α)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulphateHMDB, Generator
(3β,16α)-16-hydroxy-17-oxoandrost-5-en-3-yl sulphuric acidHMDB, Generator
16a-Hydroxy-DHEA 3-sulfateHMDB, Generator
16a-Hydroxy-DHEA 3-sulfuric acidHMDB, Generator
16a-Hydroxy-DHEA 3-sulphateHMDB, Generator
16a-Hydroxy-DHEA 3-sulphuric acidHMDB, Generator
16alpha-Hydroxy-DHEA 3-sulfateHMDB, ChEBI
16alpha-Hydroxy-DHEA 3-sulfuric acidHMDB, Generator
16alpha-Hydroxy-DHEA 3-sulphateHMDB, Generator
16alpha-Hydroxy-DHEA 3-sulphuric acidHMDB, Generator
16α-Hydroxy-DHEA 3-sulfateHMDB, Generator
16α-hydroxy-DHEA 3-sulfuric acidHMDB, Generator
16α-Hydroxy-DHEA 3-sulphateHMDB, Generator
16α-hydroxy-DHEA 3-sulphuric acidHMDB, Generator
3b-Sulfooxy-16a-hydroxyandrost-5-en-17-oneHMDB, Generator
3b-Sulphooxy-16a-hydroxyandrost-5-en-17-oneHMDB, Generator
3beta-Sulfooxy-16alpha-hydroxyandrost-5-en-17-oneHMDB, ChEBI
3beta-Sulphooxy-16alpha-hydroxyandrost-5-en-17-oneHMDB, Generator
3β-Sulfooxy-16α-hydroxyandrost-5-en-17-oneHMDB, Generator
3β-sulphooxy-16α-hydroxyandrost-5-en-17-oneHMDB, Generator
(3beta,16alpha)-16-Hydroxy-3-(sulfooxy)androst-5-en-17-oneHMDB
(3β,16α)-16-Hydroxy-3-(sulfooxy)androst-5-en-17-oneHMDB
16alpha-Hydroxy DHEA 3-sulfateHMDB
16alpha-Hydroxy DHEA 3-sulphateHMDB
16alpha-Hydroxy DHEA sulfateHMDB
16alpha-Hydroxy DHEA sulphateHMDB
16alpha-Hydroxy-DHEA sulfateHMDB
16alpha-Hydroxy-DHEA sulphateHMDB
16alpha-Hydroxydehydroepiandrosterone 3-sulfateHMDB
16alpha-Hydroxydehydroisoandrosterone sulfateHMDB
16alpha-Hydroxydehydroisoandrosterone sulphateHMDB
16alpha-OH DHEASHMDB
16alpha-OH-DHEA-3SHMDB
16alpha-OH-DHEA-SHMDB
16alpha-OH-DHEASHMDB
16α-Hydroxy DHEA 3-sulfateHMDB
16α-Hydroxy DHEA 3-sulphateHMDB
16α-Hydroxy DHEA sulfateHMDB
16α-Hydroxy DHEA sulphateHMDB
16α-Hydroxy-DHEA sulfateHMDB
16α-Hydroxy-DHEA sulphateHMDB
16α-Hydroxydehydroisoandrosterone sulfateHMDB
16α-Hydroxydehydroisoandrosterone sulphateHMDB
16α-OH DHEASHMDB
16α-OH-DHEA-3SHMDB
16α-OH-DHEA-SHMDB
16α-OH-DHEASHMDB
3beta,16alpha-Dihydroxy-5-androsten-17-one 3-sulfateHMDB
3beta,16alpha-Dihydroxy-5-androsten-17-one 3-sulphateHMDB
3β,16α-Dihydroxy-5-androsten-17-one 3-sulfateHMDB
3β,16α-Dihydroxy-5-androsten-17-one 3-sulphateHMDB
(3beta,16alpha)-3,16-Dihydroxyandrost-5-en-17-one sulfateHMDB
(3beta,16alpha)-3,16-Dihydroxyandrost-5-en-17-one sulphateHMDB
(3β,16α)-3,16-Dihydroxyandrost-5-en-17-one sulfateHMDB
(3β,16α)-3,16-Dihydroxyandrost-5-en-17-one sulphateHMDB
3b,16a-Dihydroxyandrostenone sulfateHMDB
3b,16a-Dihydroxyandrostenone sulphateHMDB
3beta,16alpha-Dihydroxyandrost-5-en-17-one sulfateHMDB
3beta,16alpha-Dihydroxyandrost-5-en-17-one sulphateHMDB
3beta,16alpha-Dihydroxyandrostenone sulfateHMDB
3beta,16alpha-Dihydroxyandrostenone sulphateHMDB
3β,16α-Dihydroxyandrost-5-en-17-one sulfateHMDB
3β,16α-Dihydroxyandrost-5-en-17-one sulphateHMDB
3β,16α-Dihydroxyandrostenone sulfateHMDB
3β,16α-Dihydroxyandrostenone sulphateHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.088 g/LALOGPS
logP0.12ALOGPS
logP2.55ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)-1.4ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity96.14 m³·mol⁻¹ChemAxon
Polarizability40.69 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H28O6S
IUPAC name[(1S,2R,5S,10R,11S,13R,15S)-13-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid
InChI IdentifierInChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/t12-,13+,14-,15-,16+,18-,19-/m0/s1
InChI KeyALBNSVAJDFJRKQ-DNKQKWOHSA-N
Isomeric SMILES[H][C@@]1(O)C[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]2(C)C1=O)OS(O)(=O)=O
Average Molecular Weight384.49
Monoisotopic Molecular Weight384.160659796
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
  • Hydroxysteroid
  • 17-oxosteroid
  • Oxosteroid
  • 16-alpha-hydroxysteroid
  • 16-hydroxysteroid
  • Delta-5-steroid
  • Sulfate-ester
  • Sulfuric acid monoester
  • Alkyl sulfate
  • Sulfuric acid ester
  • Organic sulfuric acid or derivatives
  • Cyclic alcohol
  • Secondary alcohol
  • Ketone
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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-MS16alpha-hydroxydehydroepiandrosterone 3-sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0cdl-0049000000-273a75dc3d6141b9788cSpectrum
Predicted GC-MS16alpha-hydroxydehydroepiandrosterone 3-sulfate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0096-1049800000-47818e0e6c4513508f92Spectrum
Predicted GC-MS16alpha-hydroxydehydroepiandrosterone 3-sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS16alpha-hydroxydehydroepiandrosterone 3-sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0049000000-ae4f8e4741067f9517ce2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0091000000-5484c08bc6ae083370062017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0cdj-2690000000-0b46374982741b156bdc2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0019000000-23a63b39a7b42e2be3502017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-0059000000-03cbbc461804a913280a2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f80-6093000000-9277a26e795d1d7493dd2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0019000000-8ae59fa662a1ec3024692021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0292000000-e74355bcadf5363f37a12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-3941000000-8caacde77c9e4e47392a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-5c281ab6096b4ad829242021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1009000000-7f5e5a2d241c356bfa102021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-5009000000-1642eed98c9ed3da713b2021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
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 IDNot Available
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
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference