Hmdb loader
Survey
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 Date2013-07-09 16:12:43 UTC
Update Date2021-09-14 15:18:10 UTC
HMDB IDHMDB0061016
Secondary Accession Numbers
  • HMDB61016
Metabolite Identification
Common Name16α-hydroxyprednisolone
Description16α-hydroxyprednisolone is a metabolite of budesonide. Budesonide is a glucocorticoid steroid for the treatment of asthma and non-infectious rhinitis (including hay fever and other allergies), and for treatment and prevention of nasal polyposis. In addition, it is used for Crohn's disease. (Wikipedia)
Structure
Data?1563866135
SynonymsNot Available
Chemical FormulaC21H28O6
Average Molecular Weight376.4434
Monoisotopic Molecular Weight376.188588628
IUPAC Name(2S,13S,14R,15R,17R)-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one
Traditional Name(2S,13S,14R,15R,17R)-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one
CAS Registry NumberNot Available
SMILES
C[C@@]12C[C@@H](O)C3C(CCC4=CC(=O)C=C[C@@]34C)C1C[C@H](O)[C@@]2(O)C(=O)CO
InChI Identifier
InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3/t13?,14?,15-,16+,18?,19-,20-,21-/m1/s1
InChI KeySEKYBDYVXDAYPY-ASPHUSNLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassHydroxysteroids
Direct Parent21-hydroxysteroids
Alternative Parents
Substituents
  • Progestogin-skeleton
  • 21-hydroxysteroid
  • Pregnane-skeleton
  • 20-oxosteroid
  • 3-oxo-delta-1,4-steroid
  • 3-oxosteroid
  • 17-hydroxysteroid
  • 16-hydroxysteroid
  • 11-hydroxysteroid
  • 16-beta-hydroxysteroid
  • 11-alpha-hydroxysteroid
  • Oxosteroid
  • Delta-1,4-steroid
  • Tertiary alcohol
  • Cyclic alcohol
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Cyclic ketone
  • Polyol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Primary 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
PropertyValueSource
Water Solubility1.13 g/LALOGPS
logP0.79ALOGPS
logP0.2ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity99.85 m³·mol⁻¹ChemAxon
Polarizability39.83 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]+188.70631661259
DarkChem[M-H]-182.22931661259
DeepCCS[M-2H]-221.43430932474
DeepCCS[M+Na]+196.85930932474
AllCCS[M+H]+191.232859911
AllCCS[M+H-H2O]+188.632859911
AllCCS[M+NH4]+193.632859911
AllCCS[M+Na]+194.332859911
AllCCS[M-H]-193.932859911
AllCCS[M+Na-2H]-194.232859911
AllCCS[M+HCOO]-194.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
16α-hydroxyprednisoloneC[C@@]12C[C@@H](O)C3C(CCC4=CC(=O)C=C[C@@]34C)C1C[C@H](O)[C@@]2(O)C(=O)CO3738.6Standard polar33892256
16α-hydroxyprednisoloneC[C@@]12C[C@@H](O)C3C(CCC4=CC(=O)C=C[C@@]34C)C1C[C@H](O)[C@@]2(O)C(=O)CO3043.8Standard non polar33892256
16α-hydroxyprednisoloneC[C@@]12C[C@@H](O)C3C(CCC4=CC(=O)C=C[C@@]34C)C1C[C@H](O)[C@@]2(O)C(=O)CO3486.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
16α-hydroxyprednisolone,1TMS,isomer #1C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O)[C@@]2(O)C(=O)CO3387.5Semi standard non polar33892256
16α-hydroxyprednisolone,1TMS,isomer #2C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O)C(=O)CO3429.5Semi standard non polar33892256
16α-hydroxyprednisolone,1TMS,isomer #3C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O)[C@@]2(O[Si](C)(C)C)C(=O)CO3431.9Semi standard non polar33892256
16α-hydroxyprednisolone,1TMS,isomer #4C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O)[C@@]2(O)C(=O)CO[Si](C)(C)C3454.2Semi standard non polar33892256
16α-hydroxyprednisolone,1TMS,isomer #5C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O)[C@@]2(O)C(=CO)O[Si](C)(C)C3410.7Semi standard non polar33892256
16α-hydroxyprednisolone,2TMS,isomer #1C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O)C(=O)CO3329.3Semi standard non polar33892256
16α-hydroxyprednisolone,2TMS,isomer #10C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O)[C@@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C3395.5Semi standard non polar33892256
16α-hydroxyprednisolone,2TMS,isomer #2C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O)[C@@]2(O[Si](C)(C)C)C(=O)CO3344.8Semi standard non polar33892256
16α-hydroxyprednisolone,2TMS,isomer #3C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O)[C@@]2(O)C(=O)CO[Si](C)(C)C3373.7Semi standard non polar33892256
16α-hydroxyprednisolone,2TMS,isomer #4C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O)[C@@]2(O)C(=CO)O[Si](C)(C)C3312.9Semi standard non polar33892256
16α-hydroxyprednisolone,2TMS,isomer #5C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O[Si](C)(C)C)C(=O)CO3431.6Semi standard non polar33892256
16α-hydroxyprednisolone,2TMS,isomer #6C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O)C(=O)CO[Si](C)(C)C3444.1Semi standard non polar33892256
16α-hydroxyprednisolone,2TMS,isomer #7C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O)C(=CO)O[Si](C)(C)C3346.9Semi standard non polar33892256
16α-hydroxyprednisolone,2TMS,isomer #8C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O)[C@@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C3462.6Semi standard non polar33892256
16α-hydroxyprednisolone,2TMS,isomer #9C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O)[C@@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C3377.0Semi standard non polar33892256
16α-hydroxyprednisolone,3TMS,isomer #1C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O[Si](C)(C)C)C(=O)CO3328.4Semi standard non polar33892256
16α-hydroxyprednisolone,3TMS,isomer #10C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O)[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3382.5Semi standard non polar33892256
16α-hydroxyprednisolone,3TMS,isomer #2C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O)C(=O)CO[Si](C)(C)C3337.2Semi standard non polar33892256
16α-hydroxyprednisolone,3TMS,isomer #3C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O)C(=CO)O[Si](C)(C)C3237.5Semi standard non polar33892256
16α-hydroxyprednisolone,3TMS,isomer #4C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O)[C@@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C3372.7Semi standard non polar33892256
16α-hydroxyprednisolone,3TMS,isomer #5C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O)[C@@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C3273.7Semi standard non polar33892256
16α-hydroxyprednisolone,3TMS,isomer #6C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O)[C@@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C3292.6Semi standard non polar33892256
16α-hydroxyprednisolone,3TMS,isomer #7C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C3470.1Semi standard non polar33892256
16α-hydroxyprednisolone,3TMS,isomer #8C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C3361.5Semi standard non polar33892256
16α-hydroxyprednisolone,3TMS,isomer #9C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C3336.0Semi standard non polar33892256
16α-hydroxyprednisolone,4TMS,isomer #1C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C3372.3Semi standard non polar33892256
16α-hydroxyprednisolone,4TMS,isomer #2C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C3253.7Semi standard non polar33892256
16α-hydroxyprednisolone,4TMS,isomer #3C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C3228.3Semi standard non polar33892256
16α-hydroxyprednisolone,4TMS,isomer #4C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O)[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3269.8Semi standard non polar33892256
16α-hydroxyprednisolone,4TMS,isomer #5C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3351.1Semi standard non polar33892256
16α-hydroxyprednisolone,5TMS,isomer #1C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3253.0Semi standard non polar33892256
16α-hydroxyprednisolone,5TMS,isomer #1C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3368.7Standard non polar33892256
16α-hydroxyprednisolone,5TMS,isomer #1C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3642.1Standard polar33892256
16α-hydroxyprednisolone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(C)C(C[C@H](O)[C@@]2(O)C(=O)CO)C2CCC3=CC(=O)C=C[C@@]3(C)C213616.9Semi standard non polar33892256
16α-hydroxyprednisolone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]1CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@@]2(C)[C@]1(O)C(=O)CO3666.3Semi standard non polar33892256
16α-hydroxyprednisolone,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@]1(C(=O)CO)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C3680.9Semi standard non polar33892256
16α-hydroxyprednisolone,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C3719.5Semi standard non polar33892256
16α-hydroxyprednisolone,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C3643.9Semi standard non polar33892256
16α-hydroxyprednisolone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)[C@]1(O)C(=O)CO3785.6Semi standard non polar33892256
16α-hydroxyprednisolone,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C3873.1Semi standard non polar33892256
16α-hydroxyprednisolone,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(C)C(C[C@H](O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO)C2CCC3=CC(=O)C=C[C@@]3(C)C213823.7Semi standard non polar33892256
16α-hydroxyprednisolone,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C3869.4Semi standard non polar33892256
16α-hydroxyprednisolone,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C3757.5Semi standard non polar33892256
16α-hydroxyprednisolone,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@H]1CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@@]2(C)[C@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO3895.5Semi standard non polar33892256
16α-hydroxyprednisolone,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C3926.0Semi standard non polar33892256
16α-hydroxyprednisolone,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C3803.2Semi standard non polar33892256
16α-hydroxyprednisolone,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C3958.7Semi standard non polar33892256
16α-hydroxyprednisolone,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C3847.8Semi standard non polar33892256
16α-hydroxyprednisolone,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)[C@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO3991.2Semi standard non polar33892256
16α-hydroxyprednisolone,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C4060.7Semi standard non polar33892256
16α-hydroxyprednisolone,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C4009.8Semi standard non polar33892256
16α-hydroxyprednisolone,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C3912.0Semi standard non polar33892256
16α-hydroxyprednisolone,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C4062.4Semi standard non polar33892256
16α-hydroxyprednisolone,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C3969.3Semi standard non polar33892256
16α-hydroxyprednisolone,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C3953.6Semi standard non polar33892256
16α-hydroxyprednisolone,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C4139.3Semi standard non polar33892256
16α-hydroxyprednisolone,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C4024.4Semi standard non polar33892256
16α-hydroxyprednisolone,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C3993.3Semi standard non polar33892256
16α-hydroxyprednisolone,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C4209.3Semi standard non polar33892256
16α-hydroxyprednisolone,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C4118.1Semi standard non polar33892256
16α-hydroxyprednisolone,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C4077.9Semi standard non polar33892256
16α-hydroxyprednisolone,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C4136.6Semi standard non polar33892256
16α-hydroxyprednisolone,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C4203.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 16α-hydroxyprednisolone GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-3498000000-6666074e8def9c92f78e2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 16α-hydroxyprednisolone GC-MS (4 TMS) - 70eV, Positivesplash10-0uea-1702259000-46a48618e999a1c133472017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 16α-hydroxyprednisolone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 16α-hydroxyprednisolone 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 - 16α-hydroxyprednisolone 10V, Positive-QTOFsplash10-0a6r-0019000000-e78e21cfa504d10d94c52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 16α-hydroxyprednisolone 20V, Positive-QTOFsplash10-0a4i-5139000000-d6c217f2f39a91d09ca22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 16α-hydroxyprednisolone 40V, Positive-QTOFsplash10-0pvi-4594000000-dc4fb6f9c91860165d012017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 16α-hydroxyprednisolone 10V, Negative-QTOFsplash10-00os-0019000000-7df65054e15cd19653eb2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 16α-hydroxyprednisolone 20V, Negative-QTOFsplash10-0a4i-5029000000-d642fe94281a2b696d412017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 16α-hydroxyprednisolone 40V, Negative-QTOFsplash10-0a4i-6096000000-3a917ed11f888fbb0f1a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 16α-hydroxyprednisolone 10V, Positive-QTOFsplash10-004i-0009000000-749d95c993199dad06d82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 16α-hydroxyprednisolone 20V, Positive-QTOFsplash10-1000-0339000000-920e9423a4215fb7d22f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 16α-hydroxyprednisolone 40V, Positive-QTOFsplash10-03di-1910000000-b890b020748319947a262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 16α-hydroxyprednisolone 10V, Negative-QTOFsplash10-004i-0009000000-3f29d052c3cfa67346722021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 16α-hydroxyprednisolone 20V, Negative-QTOFsplash10-014i-1039000000-ef2802497942d62b9ed72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 16α-hydroxyprednisolone 40V, Negative-QTOFsplash10-0pvi-5279000000-52adcadaaeb6c55e9e9e2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
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 Compound131770003
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. 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.