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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:49 UTC
Update Date2022-03-07 02:51:40 UTC
HMDB IDHMDB0014586
Secondary Accession Numbers
  • HMDB14586
Metabolite Identification
Common NameBetamethasone
DescriptionA glucocorticoid given orally, parenterally, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated. Its lack of mineralocorticoid properties makes betamethasone particularly suitable for treating cerebral edema and congenital adrenal hyperplasia. (From Martindale, The Extra Pharmacopoeia, 30th ed, p724)
Structure
Data?1582753196
Synonyms
ValueSource
16beta-Methyl-1,4-pregnadiene-9alpha-fluoro-11beta,17alpha,21-triol-3,20-dioneChEBI
9-Fluoro-16beta-methylprednisoloneChEBI
9alpha-Fluoro-16beta-methylprednisoloneChEBI
beta-Methasone alcoholChEBI
BetadexamethasoneChEBI
BetametasonaChEBI
BetamethasonumChEBI
RinderonChEBI
CelestoneKegg
16b-Methyl-1,4-pregnadiene-9a-fluoro-11b,17a,21-triol-3,20-dioneGenerator
16Β-methyl-1,4-pregnadiene-9α-fluoro-11β,17α,21-triol-3,20-dioneGenerator
9-Fluoro-16b-methylprednisoloneGenerator
9-Fluoro-16β-methylprednisoloneGenerator
9a-Fluoro-16b-methylprednisoloneGenerator
9Α-fluoro-16β-methylprednisoloneGenerator
b-Methasone alcoholGenerator
Β-methasone alcoholGenerator
CelestonaHMDB
CelestonHMDB
CellestodermHMDB
FlubenisoloneHMDB
Chemical FormulaC22H29FO5
Average Molecular Weight392.4611
Monoisotopic Molecular Weight392.199902243
IUPAC Name(1R,2S,10S,11S,13S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one
Traditional Namebetamethasone
CAS Registry Number378-44-9
SMILES
[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
InChI Identifier
InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
InChI KeyUREBDLICKHMUKA-DVTGEIKXSA-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
  • 11-hydroxysteroid
  • 11-beta-hydroxysteroid
  • 9-halo-steroid
  • Halo-steroid
  • Oxosteroid
  • Delta-1,4-steroid
  • Alpha-hydroxy ketone
  • Cyclic alcohol
  • Tertiary alcohol
  • Ketone
  • Fluorohydrin
  • Halohydrin
  • Secondary alcohol
  • Cyclic ketone
  • Organooxygen compound
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Alkyl halide
  • Alkyl fluoride
  • Organohalogen compound
  • Organofluoride
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point231 - 234 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.05 g/LNot Available
LogP1.1Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.05 g/LALOGPS
logP1.93ALOGPS
logP1.68ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)12.42ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity102.49 m³·mol⁻¹ChemAxon
Polarizability40.88 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
DeepCCS[M-2H]-227.00930932474
DeepCCS[M+Na]+201.55630932474
AllCCS[M+H]+193.332859911
AllCCS[M+H-H2O]+190.732859911
AllCCS[M+NH4]+195.632859911
AllCCS[M+Na]+196.232859911
AllCCS[M-H]-196.932859911
AllCCS[M+Na-2H]-197.532859911
AllCCS[M+HCOO]-198.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Betamethasone[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C4081.3Standard polar33892256
Betamethasone[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C2883.2Standard non polar33892256
Betamethasone[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C3006.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Betamethasone,1TMS,isomer #1C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO3321.2Semi standard non polar33892256
Betamethasone,1TMS,isomer #2C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C3331.1Semi standard non polar33892256
Betamethasone,1TMS,isomer #3C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO3264.5Semi standard non polar33892256
Betamethasone,1TMS,isomer #4C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C3258.9Semi standard non polar33892256
Betamethasone,2TMS,isomer #1C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO3245.0Semi standard non polar33892256
Betamethasone,2TMS,isomer #2C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C3353.3Semi standard non polar33892256
Betamethasone,2TMS,isomer #3C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C3254.6Semi standard non polar33892256
Betamethasone,2TMS,isomer #4C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C3236.6Semi standard non polar33892256
Betamethasone,2TMS,isomer #5C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C3243.7Semi standard non polar33892256
Betamethasone,2TMS,isomer #6C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C3184.7Semi standard non polar33892256
Betamethasone,3TMS,isomer #1C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C3271.4Semi standard non polar33892256
Betamethasone,3TMS,isomer #2C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C3168.7Semi standard non polar33892256
Betamethasone,3TMS,isomer #3C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3245.9Semi standard non polar33892256
Betamethasone,3TMS,isomer #4C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C3156.5Semi standard non polar33892256
Betamethasone,4TMS,isomer #1C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3181.6Semi standard non polar33892256
Betamethasone,4TMS,isomer #1C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3283.3Standard non polar33892256
Betamethasone,4TMS,isomer #1C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3389.7Standard polar33892256
Betamethasone,1TBDMS,isomer #1C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO3545.4Semi standard non polar33892256
Betamethasone,1TBDMS,isomer #2C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C(C)(C)C3580.6Semi standard non polar33892256
Betamethasone,1TBDMS,isomer #3C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO3480.7Semi standard non polar33892256
Betamethasone,1TBDMS,isomer #4C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C(C)(C)C3491.2Semi standard non polar33892256
Betamethasone,2TBDMS,isomer #1C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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)CO3698.1Semi standard non polar33892256
Betamethasone,2TBDMS,isomer #2C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C3816.0Semi standard non polar33892256
Betamethasone,2TBDMS,isomer #3C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C3721.3Semi standard non polar33892256
Betamethasone,2TBDMS,isomer #4C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C(C)(C)C3721.2Semi standard non polar33892256
Betamethasone,2TBDMS,isomer #5C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3694.2Semi standard non polar33892256
Betamethasone,2TBDMS,isomer #6C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C(C)(C)C3640.1Semi standard non polar33892256
Betamethasone,3TBDMS,isomer #1C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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)CO[Si](C)(C)C(C)(C)C3948.1Semi standard non polar33892256
Betamethasone,3TBDMS,isomer #2C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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(=CO)O[Si](C)(C)C(C)(C)C3866.9Semi standard non polar33892256
Betamethasone,3TBDMS,isomer #3C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3926.7Semi standard non polar33892256
Betamethasone,3TBDMS,isomer #4C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3819.9Semi standard non polar33892256
Betamethasone,4TBDMS,isomer #1C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4030.4Semi standard non polar33892256
Betamethasone,4TBDMS,isomer #1C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4085.1Standard non polar33892256
Betamethasone,4TBDMS,isomer #1C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3651.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Betamethasone GC-MS (Non-derivatized) - 70eV, Positivesplash10-02ai-2923000000-e31987dc12e5a702a42e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Betamethasone GC-MS (3 TMS) - 70eV, Positivesplash10-0006-2414490000-490d5cc0ad1eca76d44e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Betamethasone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Betamethasone LC-ESI-qTof , Positive-QTOFsplash10-00dj-3960000000-a7dc9d06200fd3114dc22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Betamethasone LC-ESI-QFT , positive-QTOFsplash10-0ab9-0239000000-6da1b4bf9567b74866222017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Betamethasone LC-ESI-QFT , positive-QTOFsplash10-05i4-2930000000-bc11f96b96bcca3051a82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Betamethasone , positive-QTOFsplash10-00dj-3960000000-a7dc9d06200fd3114dc22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Betamethasone 60V, Positive-QTOFsplash10-0aba-1910000000-8935fdec4e43c6b2520c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Betamethasone 45V, Positive-QTOFsplash10-05fs-0920000000-d3237d51f90b799cade82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Betamethasone 15V, Positive-QTOFsplash10-004r-0479000000-1ae6657fbbd9e214927d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Betamethasone 30V, Positive-QTOFsplash10-00bj-0961000000-a979b7d63a7b4fe6d61c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Betamethasone 90V, Positive-QTOFsplash10-00mo-4900000000-ed826eaa39e06794dd572021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Betamethasone 75V, Positive-QTOFsplash10-0597-2900000000-c737db0736f32d648cdc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Betamethasone 15V, Positive-QTOFsplash10-004r-0479000000-9c467f1e2a15e843c7d42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Betamethasone 30V, Positive-QTOFsplash10-00bj-0961000000-a31db5e71a2e0f7903122021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Betamethasone 90V, Positive-QTOFsplash10-00mo-4900000000-cc89b249ed3298324db92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Betamethasone 15V, Positive-QTOFsplash10-0ab9-0139000000-b7e783cabe26054bda862021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Betamethasone 75V, Positive-QTOFsplash10-05i4-2920000000-7776d2f083fad00b15b72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Betamethasone 75V, Positive-QTOFsplash10-0597-2900000000-f6508c643ffd50a534192021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betamethasone 10V, Positive-QTOFsplash10-002f-0009000000-6926653590903a3ace6c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betamethasone 20V, Positive-QTOFsplash10-06vl-0019000000-301b3962f9291bee1ee92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betamethasone 40V, Positive-QTOFsplash10-0g4r-1294000000-8f3712f110452655373e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betamethasone 10V, Negative-QTOFsplash10-0006-0009000000-a4ddb0d0eed36d96b76f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betamethasone 20V, Negative-QTOFsplash10-05uu-1009000000-badd4f30582cf375bbdf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betamethasone 40V, Negative-QTOFsplash10-0a4i-8019000000-2bad3a1904cfc0e5431f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betamethasone 10V, Positive-QTOFsplash10-054o-0009000000-3702a20eae7c02129c8d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betamethasone 20V, Positive-QTOFsplash10-01ec-0329000000-4bf118d6006bbe37897e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betamethasone 40V, Positive-QTOFsplash10-052r-3592000000-3398f331604edab7af4c2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00443 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00443 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00443
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9399
KEGG Compound IDC06848
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBetamethasone
METLIN IDNot Available
PubChem Compound9782
PDB IDNot Available
ChEBI ID3077
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
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.

Enzymes

General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
General function:
Involved in monooxygenase activity
Specific function:
Catalyzes the formation of aromatic C18 estrogens from C19 androgens.
Gene Name:
CYP19A1
Uniprot ID:
P11511
Molecular weight:
57882.48
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Transporters

General function:
Involved in ATP binding
Specific function:
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:
ABCB1
Uniprot ID:
P08183
Molecular weight:
141477.3
References
  1. Yates CR, Chang C, Kearbey JD, Yasuda K, Schuetz EG, Miller DD, Dalton JT, Swaan PW: Structural determinants of P-glycoprotein-mediated transport of glucocorticoids. Pharm Res. 2003 Nov;20(11):1794-803. [PubMed:14661924 ]