Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 06:16:37 UTC
Update Date2021-09-14 15:40:03 UTC
HMDB IDHMDB0062779
Secondary Accession Numbers
  • HMDB62779
Metabolite Identification
Common 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.
Structure
Data?1563866359
Synonyms
ValueSource
(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
Chemical FormulaC21H30O8S
Average Molecular Weight442.52
Monoisotopic Molecular Weight442.1661391
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
Traditional Name2-[(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-oxoethoxysulfonic acid
CAS Registry Number1253-43-6
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
InChI Identifier
InChI=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
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
  • 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

Source

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.34 g/lALOGPS
LogP-0.18ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+201.81331661259
DarkChem[M-H]-193.88631661259
DeepCCS[M-2H]-232.55230932474
DeepCCS[M+Na]+207.02730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cortisol 21-sulfate[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@]12C5013.5Standard polar33892256
Cortisol 21-sulfate[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@]12C3202.0Standard non polar33892256
Cortisol 21-sulfate[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@]12C3941.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cortisol 21-sulfate,1TMS,isomer #1C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O3798.3Semi standard non polar33892256
Cortisol 21-sulfate,1TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O3676.3Semi standard non polar33892256
Cortisol 21-sulfate,1TMS,isomer #3C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O[Si](C)(C)C3814.7Semi standard non polar33892256
Cortisol 21-sulfate,1TMS,isomer #4C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O)O[Si](C)(C)C3772.6Semi standard non polar33892256
Cortisol 21-sulfate,1TMS,isomer #5C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O3719.4Semi standard non polar33892256
Cortisol 21-sulfate,2TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O3702.5Semi standard non polar33892256
Cortisol 21-sulfate,2TMS,isomer #10C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O)O[Si](C)(C)C3704.0Semi standard non polar33892256
Cortisol 21-sulfate,2TMS,isomer #2C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C3867.6Semi standard non polar33892256
Cortisol 21-sulfate,2TMS,isomer #3C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O3767.6Semi standard non polar33892256
Cortisol 21-sulfate,2TMS,isomer #4C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O)O[Si](C)(C)C3793.5Semi standard non polar33892256
Cortisol 21-sulfate,2TMS,isomer #5C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O[Si](C)(C)C3733.8Semi standard non polar33892256
Cortisol 21-sulfate,2TMS,isomer #6C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O3618.2Semi standard non polar33892256
Cortisol 21-sulfate,2TMS,isomer #7C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O)O[Si](C)(C)C3647.0Semi standard non polar33892256
Cortisol 21-sulfate,2TMS,isomer #8C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O[Si](C)(C)C3779.3Semi standard non polar33892256
Cortisol 21-sulfate,2TMS,isomer #9C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C3780.5Semi standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C3772.2Semi standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C4036.7Standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C4356.4Standard polar33892256
Cortisol 21-sulfate,3TMS,isomer #10C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C3685.1Semi standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #10C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C3962.6Standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #10C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C4498.5Standard polar33892256
Cortisol 21-sulfate,3TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O3618.6Semi standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O3947.1Standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O4488.8Standard polar33892256
Cortisol 21-sulfate,3TMS,isomer #3C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O)O[Si](C)(C)C3643.2Semi standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #3C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O)O[Si](C)(C)C3848.2Standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #3C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O)O[Si](C)(C)C4488.7Standard polar33892256
Cortisol 21-sulfate,3TMS,isomer #4C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C3793.9Semi standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #4C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C4034.7Standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #4C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C4414.9Standard polar33892256
Cortisol 21-sulfate,3TMS,isomer #5C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C3786.4Semi standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #5C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C4039.2Standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #5C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C4379.3Standard polar33892256
Cortisol 21-sulfate,3TMS,isomer #6C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O)O[Si](C)(C)C3721.4Semi standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #6C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O)O[Si](C)(C)C3857.8Standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #6C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O)O[Si](C)(C)C4554.1Standard polar33892256
Cortisol 21-sulfate,3TMS,isomer #7C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O[Si](C)(C)C3641.9Semi standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #7C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O[Si](C)(C)C3981.1Standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #7C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O[Si](C)(C)C4453.2Standard polar33892256
Cortisol 21-sulfate,3TMS,isomer #8C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C3630.0Semi standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #8C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C3976.5Standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #8C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C4434.7Standard polar33892256
Cortisol 21-sulfate,3TMS,isomer #9C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O)O[Si](C)(C)C3561.8Semi standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #9C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O)O[Si](C)(C)C3811.5Standard non polar33892256
Cortisol 21-sulfate,3TMS,isomer #9C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O)O[Si](C)(C)C4595.2Standard polar33892256
Cortisol 21-sulfate,4TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C3678.1Semi standard non polar33892256
Cortisol 21-sulfate,4TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C4094.6Standard non polar33892256
Cortisol 21-sulfate,4TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C4277.8Standard polar33892256
Cortisol 21-sulfate,4TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C3642.5Semi standard non polar33892256
Cortisol 21-sulfate,4TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C4042.1Standard non polar33892256
Cortisol 21-sulfate,4TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C4254.4Standard polar33892256
Cortisol 21-sulfate,4TMS,isomer #3C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O)O[Si](C)(C)C3577.6Semi standard non polar33892256
Cortisol 21-sulfate,4TMS,isomer #3C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O)O[Si](C)(C)C3859.8Standard non polar33892256
Cortisol 21-sulfate,4TMS,isomer #3C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O)O[Si](C)(C)C4404.2Standard polar33892256
Cortisol 21-sulfate,4TMS,isomer #4C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C3681.7Semi standard non polar33892256
Cortisol 21-sulfate,4TMS,isomer #4C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C4049.5Standard non polar33892256
Cortisol 21-sulfate,4TMS,isomer #4C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C4334.2Standard polar33892256
Cortisol 21-sulfate,4TMS,isomer #5C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C3542.8Semi standard non polar33892256
Cortisol 21-sulfate,4TMS,isomer #5C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C3992.2Standard non polar33892256
Cortisol 21-sulfate,4TMS,isomer #5C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C4384.5Standard polar33892256
Cortisol 21-sulfate,5TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C3556.9Semi standard non polar33892256
Cortisol 21-sulfate,5TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C4053.3Standard non polar33892256
Cortisol 21-sulfate,5TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C4186.4Standard polar33892256
Cortisol 21-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@]1(C(=O)COS(=O)(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C4042.4Semi standard non polar33892256
Cortisol 21-sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(=O)COS(=O)(=O)O)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]123919.3Semi standard non polar33892256
Cortisol 21-sulfate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C4026.5Semi standard non polar33892256
Cortisol 21-sulfate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C4013.0Semi standard non polar33892256
Cortisol 21-sulfate,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=O)COS(=O)(=O)O)[C@@]3(C)C[C@H](O)[C@@H]123977.0Semi standard non polar33892256
Cortisol 21-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)COS(=O)(=O)O)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]124192.3Semi standard non polar33892256
Cortisol 21-sulfate,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]124197.0Semi standard non polar33892256
Cortisol 21-sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@]1(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C4324.5Semi standard non polar33892256
Cortisol 21-sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C4269.2Semi standard non polar33892256
Cortisol 21-sulfate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)COS(=O)(=O)O)[C@@]3(C)C[C@H](O)[C@@H]124257.0Semi standard non polar33892256
Cortisol 21-sulfate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]124179.3Semi standard non polar33892256
Cortisol 21-sulfate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C4115.1Semi standard non polar33892256
Cortisol 21-sulfate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=O)COS(=O)(=O)O)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]124091.3Semi standard non polar33892256
Cortisol 21-sulfate,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C4227.0Semi standard non polar33892256
Cortisol 21-sulfate,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]124229.4Semi standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]124422.3Semi standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]124835.0Standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]124479.8Standard polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]124382.2Semi standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]124693.5Standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]124679.0Standard polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C4343.1Semi standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C4631.9Standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C4614.7Standard polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)COS(=O)(=O)O)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]124313.9Semi standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)COS(=O)(=O)O)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]124706.3Standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)COS(=O)(=O)O)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]124623.3Standard polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C4459.8Semi standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C4795.6Standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C4527.6Standard polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]124459.1Semi standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]124803.5Standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]124562.4Standard polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]124441.2Semi standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]124603.2Standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]124706.2Standard polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C4288.6Semi standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C4736.0Standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C4590.4Standard polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]124279.8Semi standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]124762.9Standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]124608.7Standard polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]124254.0Semi standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]124572.1Standard non polar33892256
Cortisol 21-sulfate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]124756.1Standard polar33892256
Cortisol 21-sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C4477.7Semi standard non polar33892256
Cortisol 21-sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C5021.8Standard non polar33892256
Cortisol 21-sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C4390.9Standard polar33892256
Cortisol 21-sulfate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]124493.2Semi standard non polar33892256
Cortisol 21-sulfate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]125105.7Standard non polar33892256
Cortisol 21-sulfate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]124423.5Standard polar33892256
Cortisol 21-sulfate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]124417.2Semi standard non polar33892256
Cortisol 21-sulfate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]124857.0Standard non polar33892256
Cortisol 21-sulfate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]124545.1Standard polar33892256
Cortisol 21-sulfate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]124569.6Semi standard non polar33892256
Cortisol 21-sulfate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]125011.3Standard non polar33892256
Cortisol 21-sulfate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]124495.6Standard polar33892256
Cortisol 21-sulfate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]124388.4Semi standard non polar33892256
Cortisol 21-sulfate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]124967.0Standard non polar33892256
Cortisol 21-sulfate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]124554.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cortisol 21-sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-08g3-0961300000-e96bf3f1fb1363a19c2c2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cortisol 21-sulfate GC-MS (2 TMS) - 70eV, Positivesplash10-00di-2514790000-3c40ab2fd82fe64add1b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cortisol 21-sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisol 21-sulfate 10V, Positive-QTOFsplash10-004l-0014900000-12b201f815e4993e33f72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisol 21-sulfate 20V, Positive-QTOFsplash10-01t9-2657900000-5f2a106cbd5c0e5b9abb2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisol 21-sulfate 40V, Positive-QTOFsplash10-0a4i-0491100000-5108e522c4fa3bbd16dc2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisol 21-sulfate 10V, Negative-QTOFsplash10-0006-0003900000-c0b83607edf6173a75ca2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisol 21-sulfate 20V, Negative-QTOFsplash10-0f77-3229200000-454e879cf26e0f5058ec2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisol 21-sulfate 40V, Negative-QTOFsplash10-0un9-9157000000-31cd5073e4e4e45c77362017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisol 21-sulfate 10V, Positive-QTOFsplash10-002f-0004900000-78f5679f5fa7533277452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisol 21-sulfate 20V, Positive-QTOFsplash10-03fs-0945100000-756e74e898fb9583d8092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisol 21-sulfate 40V, Positive-QTOFsplash10-03dl-5890000000-fac12eee8440adf675e12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisol 21-sulfate 10V, Negative-QTOFsplash10-0006-0001900000-47e8a557d08342f365e42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisol 21-sulfate 20V, Negative-QTOFsplash10-0002-9223100000-57fc20fa1f254701732e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisol 21-sulfate 40V, Negative-QTOFsplash10-0002-9010000000-a3c8033e013a9d0e24372021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB034853
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102172
PDB IDNot Available
ChEBI ID16473
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.