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Showing Compound Cortisol 21-sulfate (FDB034853)

Record Information
Version1.0
Creation date2019-08-07 19:55:52 UTC
Update date2020-04-06 23:39:26 UTC
Primary IDFDB034853
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCortisol 21-sulfate
DescriptionCortisol 21-sulfate, also known as SS441 compound or F(K)S CPD, belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Cortisol 21-sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
(11beta)-11,17-Dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dioneChEBI
11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulfateChEBI
Cortisol-21-sulfateChEBI
(11b)-11,17-Dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dioneGenerator
(11b)-11,17-Dihydroxy-21-(sulphooxy)pregn-4-ene-3,20-dioneGenerator
(11beta)-11,17-Dihydroxy-21-(sulphooxy)pregn-4-ene-3,20-dioneGenerator
(11Β)-11,17-dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dioneGenerator
(11Β)-11,17-dihydroxy-21-(sulphooxy)pregn-4-ene-3,20-dioneGenerator
11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulfuric acidGenerator
11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulphateGenerator
11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulphuric acidGenerator
Cortisol-21-sulfuric acidGenerator
Cortisol-21-sulphateGenerator
Cortisol-21-sulphuric acidGenerator
Cortisol 21-sulfuric acidGenerator
Cortisol 21-sulphateGenerator
Cortisol 21-sulphuric acidGenerator
SS441 CompoundMeSH
Cortisol 21-sulfate, 4-(14)C-labeledMeSH
4-Pregnen-11,17,21-triol-3,20-dione 21-sulfateMeSH
Cortisol sulfateMeSH
F(K)S CPDMeSH
Cortisol 21-sulfate, 1,2-T2-labeledMeSH
Predicted Properties
PropertyValueSource
Water Solubility0.34 g/LALOGPS
logP-0.18ALOGPS
logP-0.24ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)-1.6ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area138.2 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity107.39 m³·mol⁻¹ChemAxon
Polarizability45.17 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H30O8S
IUPAC name{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-oxoethoxy}sulfonic acid
InChI IdentifierInChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChI KeyJOVLCJDINAUYJW-VWUMJDOOSA-N
Isomeric SMILES[H][C@@]12CC[C@](O)(C(=O)COS(O)(=O)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
Average Molecular Weight442.52
Monoisotopic Molecular Weight442.1661391
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
  • Progestogin-skeleton
  • Sulfated steroid skeleton
  • Pregnane-skeleton
  • 20-oxosteroid
  • 3-oxo-delta-4-steroid
  • 3-oxosteroid
  • Hydroxysteroid
  • Oxosteroid
  • 17-hydroxysteroid
  • 11-hydroxysteroid
  • 11-beta-hydroxysteroid
  • Delta-4-steroid
  • Cyclohexenone
  • Sulfate-ester
  • Sulfuric acid monoester
  • Alkyl sulfate
  • Sulfuric acid ester
  • Tertiary alcohol
  • Alpha-hydroxy ketone
  • Cyclic alcohol
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Cyclic ketone
  • Ketone
  • Organooxygen compound
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • 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 - Experimental
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-MSCortisol 21-sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-08g3-0961300000-e96bf3f1fb1363a19c2cSpectrum
Predicted GC-MSCortisol 21-sulfate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-2514790000-3c40ab2fd82fe64add1bSpectrum
Predicted GC-MSCortisol 21-sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0014900000-12b201f815e4993e33f72017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-2657900000-5f2a106cbd5c0e5b9abb2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0491100000-5108e522c4fa3bbd16dc2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0003900000-c0b83607edf6173a75ca2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f77-3229200000-454e879cf26e0f5058ec2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0un9-9157000000-31cd5073e4e4e45c77362017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-0004900000-78f5679f5fa7533277452021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fs-0945100000-756e74e898fb9583d8092021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-5890000000-fac12eee8440adf675e12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0001900000-47e8a557d08342f365e42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9223100000-57fc20fa1f254701732e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9010000000-a3c8033e013a9d0e24372021-09-22View 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