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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:51 UTC
HMDB IDHMDB0015073
Secondary Accession Numbers
  • HMDB15073
Metabolite Identification
Common NameSalmeterol
DescriptionSalmeterol is only found in individuals that have used or taken this drug. It is a long-acting beta2-adrenergic receptor agonist drug that is currently prescribed for the treatment of asthma and chronic obstructive pulmonary disease COPD. Salmeterol's long, lipophilic side chain binds to exosites near beta(2)-receptors in the lungs and on bronchiolar smooth muscle, allowing the active portion of the molecule to remain at the receptor site, continually binding and releasing. Beta(2)-receptor stimulation in the lung causes relaxation of bronchial smooth muscle, bronchodilation, and increased bronchial airflow.
Structure
Data?1582753255
Synonyms
ValueSource
SereventHMDB
GR-33343XHMDB
SalmaterolHMDB
GR-33343-XHMDB
Salmeterol xinafoateHMDB
Xinafoate, salmeterolHMDB
SalmeterolMeSH
Chemical FormulaC25H37NO4
Average Molecular Weight415.5656
Monoisotopic Molecular Weight415.272258677
IUPAC Name4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol
Traditional Namesalmeterol
CAS Registry Number89365-50-4
SMILES
OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
InChI KeyGIIZNNXWQWCKIB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyl alcohols
Direct ParentBenzyl alcohols
Alternative Parents
Substituents
  • Benzyl alcohol
  • Phenol
  • Aralkylamine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Dialkyl ether
  • Secondary aliphatic amine
  • Ether
  • Secondary amine
  • Amine
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point75.5 - 76.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0023 g/LNot Available
LogP4.2Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+CBM202.930932474
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0023 g/LALOGPS
logP3.82ALOGPS
logP3.61ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)10.12ChemAxon
pKa (Strongest Basic)9.4ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area81.95 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity122.39 m³·mol⁻¹ChemAxon
Polarizability50.6 ųChemAxon
Number of Rings2ChemAxon
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]+198.13431661259
DarkChem[M-H]-193.89731661259
DeepCCS[M+H]+201.50130932474
DeepCCS[M-H]-199.08630932474
DeepCCS[M-2H]-233.43630932474
DeepCCS[M+Na]+208.66230932474
AllCCS[M+H]+202.232859911
AllCCS[M+H-H2O]+200.032859911
AllCCS[M+NH4]+204.232859911
AllCCS[M+Na]+204.732859911
AllCCS[M-H]-194.532859911
AllCCS[M+Na-2H]-196.232859911
AllCCS[M+HCOO]-198.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SalmeterolOCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C14103.6Standard polar33892256
SalmeterolOCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C13112.3Standard non polar33892256
SalmeterolOCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C13605.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Salmeterol,1TMS,isomer #1C[Si](C)(C)OCC1=CC(C(O)CNCCCCCCOCCCCC2=CC=CC=C2)=CC=C1O3641.2Semi standard non polar33892256
Salmeterol,1TMS,isomer #2C[Si](C)(C)OC1=CC=C(C(O)CNCCCCCCOCCCCC2=CC=CC=C2)C=C1CO3597.3Semi standard non polar33892256
Salmeterol,1TMS,isomer #3C[Si](C)(C)OC(CNCCCCCCOCCCCC1=CC=CC=C1)C1=CC=C(O)C(CO)=C13572.2Semi standard non polar33892256
Salmeterol,1TMS,isomer #4C[Si](C)(C)N(CCCCCCOCCCCC1=CC=CC=C1)CC(O)C1=CC=C(O)C(CO)=C13632.9Semi standard non polar33892256
Salmeterol,2TMS,isomer #1C[Si](C)(C)OCC1=CC(C(CNCCCCCCOCCCCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O3511.2Semi standard non polar33892256
Salmeterol,2TMS,isomer #2C[Si](C)(C)OCC1=CC(C(O)CNCCCCCCOCCCCC2=CC=CC=C2)=CC=C1O[Si](C)(C)C3586.6Semi standard non polar33892256
Salmeterol,2TMS,isomer #3C[Si](C)(C)OCC1=CC(C(O)CN(CCCCCCOCCCCC2=CC=CC=C2)[Si](C)(C)C)=CC=C1O3610.8Semi standard non polar33892256
Salmeterol,2TMS,isomer #4C[Si](C)(C)OC1=CC=C(C(CNCCCCCCOCCCCC2=CC=CC=C2)O[Si](C)(C)C)C=C1CO3443.3Semi standard non polar33892256
Salmeterol,2TMS,isomer #5C[Si](C)(C)OC1=CC=C(C(O)CN(CCCCCCOCCCCC2=CC=CC=C2)[Si](C)(C)C)C=C1CO3588.7Semi standard non polar33892256
Salmeterol,2TMS,isomer #6C[Si](C)(C)OC(CN(CCCCCCOCCCCC1=CC=CC=C1)[Si](C)(C)C)C1=CC=C(O)C(CO)=C13587.9Semi standard non polar33892256
Salmeterol,3TMS,isomer #1C[Si](C)(C)OCC1=CC(C(CNCCCCCCOCCCCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3385.1Semi standard non polar33892256
Salmeterol,3TMS,isomer #2C[Si](C)(C)OCC1=CC(C(CN(CCCCCCOCCCCC2=CC=CC=C2)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O3583.3Semi standard non polar33892256
Salmeterol,3TMS,isomer #3C[Si](C)(C)OCC1=CC(C(O)CN(CCCCCCOCCCCC2=CC=CC=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3602.6Semi standard non polar33892256
Salmeterol,3TMS,isomer #4C[Si](C)(C)OC1=CC=C(C(CN(CCCCCCOCCCCC2=CC=CC=C2)[Si](C)(C)C)O[Si](C)(C)C)C=C1CO3557.9Semi standard non polar33892256
Salmeterol,4TMS,isomer #1C[Si](C)(C)OCC1=CC(C(CN(CCCCCCOCCCCC2=CC=CC=C2)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3570.1Semi standard non polar33892256
Salmeterol,4TMS,isomer #1C[Si](C)(C)OCC1=CC(C(CN(CCCCCCOCCCCC2=CC=CC=C2)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3255.7Standard non polar33892256
Salmeterol,4TMS,isomer #1C[Si](C)(C)OCC1=CC(C(CN(CCCCCCOCCCCC2=CC=CC=C2)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3702.3Standard polar33892256
Salmeterol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC(C(O)CNCCCCCCOCCCCC2=CC=CC=C2)=CC=C1O3871.3Semi standard non polar33892256
Salmeterol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)CNCCCCCCOCCCCC2=CC=CC=C2)C=C1CO3843.5Semi standard non polar33892256
Salmeterol,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(CNCCCCCCOCCCCC1=CC=CC=C1)C1=CC=C(O)C(CO)=C13795.8Semi standard non polar33892256
Salmeterol,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCCCCCOCCCCC1=CC=CC=C1)CC(O)C1=CC=C(O)C(CO)=C13857.5Semi standard non polar33892256
Salmeterol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC(C(CNCCCCCCOCCCCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O3941.7Semi standard non polar33892256
Salmeterol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1=CC(C(O)CNCCCCCCOCCCCC2=CC=CC=C2)=CC=C1O[Si](C)(C)C(C)(C)C4028.0Semi standard non polar33892256
Salmeterol,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1=CC(C(O)CN(CCCCCCOCCCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CC=C1O4087.1Semi standard non polar33892256
Salmeterol,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(C(CNCCCCCCOCCCCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)C=C1CO3894.9Semi standard non polar33892256
Salmeterol,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)CN(CCCCCCOCCCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1CO4084.5Semi standard non polar33892256
Salmeterol,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(CN(CCCCCCOCCCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(CO)=C14066.0Semi standard non polar33892256
Salmeterol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC(C(CNCCCCCCOCCCCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4046.7Semi standard non polar33892256
Salmeterol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1=CC(C(CN(CCCCCCOCCCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O4288.3Semi standard non polar33892256
Salmeterol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1=CC(C(O)CN(CCCCCCOCCCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4304.9Semi standard non polar33892256
Salmeterol,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(C(CN(CCCCCCOCCCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1CO4272.5Semi standard non polar33892256
Salmeterol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC(C(CN(CCCCCCOCCCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4470.4Semi standard non polar33892256
Salmeterol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC(C(CN(CCCCCCOCCCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3864.7Standard non polar33892256
Salmeterol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC(C(CN(CCCCCCOCCCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3923.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fl4-1931000000-aebe04422bbfbd21a1872017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (3 TMS) - 70eV, Positivesplash10-02tc-5973658000-6d357698fc40226d221a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salmeterol GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Salmeterol LC-ESI-QTOF , positive-QTOFsplash10-014i-0001900000-3c44a8f19551abbbb83a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salmeterol LC-ESI-QTOF , positive-QTOFsplash10-001j-0029000000-43896c08fd5ce2a060e82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salmeterol LC-ESI-QTOF , positive-QTOFsplash10-001i-4972000000-23117c7d5dc844d678972017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salmeterol LC-ESI-QTOF , positive-QTOFsplash10-0006-6910000000-2afb08aff0a51fff05322017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salmeterol LC-ESI-QTOF , positive-QTOFsplash10-0006-9800000000-5575125dd87cfbd258a82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salmeterol , positive-QTOFsplash10-00kb-0229500000-3598d6091893d5b1aa382017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salmeterol 30V, Positive-QTOFsplash10-001i-5972000000-a6ca754a34913f88d1082021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salmeterol 50V, Positive-QTOFsplash10-0006-9800000000-5575125dd87cfbd258a82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salmeterol 35V, Negative-QTOFsplash10-01ot-0009300000-d3f77d91978dfaf399552021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salmeterol 50V, Positive-QTOFsplash10-0006-9800000000-7adc8cf858bfb5e724b02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salmeterol 35V, Positive-QTOFsplash10-001j-2479100000-524fb5341c41f1eb3c0b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salmeterol 20V, Positive-QTOFsplash10-001j-0029000000-43896c08fd5ce2a060e82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salmeterol 40V, Positive-QTOFsplash10-0006-6910000000-2afb08aff0a51fff05322021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salmeterol 30V, Positive-QTOFsplash10-001i-4972000000-23117c7d5dc844d678972021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salmeterol 10V, Positive-QTOFsplash10-014i-0001900000-3c44a8f19551abbbb83a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salmeterol 30V, Positive-QTOFsplash10-001i-5972000000-aee8f4bebdf8839cdaf42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salmeterol 40V, Positive-QTOFsplash10-0006-6910000000-8fb698226990601c85fd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salmeterol 20V, Positive-QTOFsplash10-001j-0029000000-8305c8a339d3428f74c32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salmeterol 40V, Positive-QTOFsplash10-0006-6910000000-126c3afedc2ab8218bbc2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salmeterol 10V, Positive-QTOFsplash10-00l2-0239300000-048a637b7c1acf79f3942016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salmeterol 20V, Positive-QTOFsplash10-001j-2986000000-c7d8a74f19032d089bf52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salmeterol 40V, Positive-QTOFsplash10-0f8c-4920000000-a6c163078dfcde75e91f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salmeterol 10V, Negative-QTOFsplash10-03dj-0435900000-cc06b9723667c55e1a582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salmeterol 20V, Negative-QTOFsplash10-0002-0898200000-63660974abcc88edf1382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salmeterol 40V, Negative-QTOFsplash10-006t-1920000000-5acac3c6e55225ea19ba2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00938 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00938 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00938
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4968
KEGG Compound IDC07241
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSalmeterol
METLIN IDNot Available
PubChem Compound5152
PDB IDNot Available
ChEBI ID64064
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. Salpeter SR, Buckley NS, Ormiston TM, Salpeter EE: Meta-analysis: effect of long-acting beta-agonists on severe asthma exacerbations and asthma-related deaths. Ann Intern Med. 2006 Jun 20;144(12):904-12. Epub 2006 Jun 5. [PubMed:16754916 ]

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:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP3A5
Uniprot ID:
P20815
Molecular weight:
57108.065
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 oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP3A7
Uniprot ID:
P24462
Molecular weight:
57525.03
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 oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. In the epoxidation of arachidonic acid it generates only 14,15- and 11,12-cis-epoxyeicosatrienoic acids. It is the principal enzyme responsible for the metabolism the anti-cancer drug paclitaxel (taxol).
Gene Name:
CYP2C8
Uniprot ID:
P10632
Molecular weight:
55824.275
References
  1. Walsky RL, Gaman EA, Obach RS: Examination of 209 drugs for inhibition of cytochrome P450 2C8. J Clin Pharmacol. 2005 Jan;45(1):68-78. [PubMed:15601807 ]
  2. 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 G-protein coupled receptor protein signaling pathway
Specific function:
Beta-adrenergic receptors mediate the catecholamine- induced activation of adenylate cyclase through the action of G proteins. The beta-2-adrenergic receptor binds epinephrine with an approximately 30-fold greater affinity than it does norepinephrine
Gene Name:
ADRB2
Uniprot ID:
P07550
Molecular weight:
46458.3
References
  1. Rong Y, Arbabian M, Thiriot DS, Seibold A, Clark RB, Ruoho AE: Probing the salmeterol binding site on the beta 2-adrenergic receptor using a novel photoaffinity ligand, [(125)I]iodoazidosalmeterol. Biochemistry. 1999 Aug 31;38(35):11278-86. [PubMed:10471277 ]
  2. Finney PA, Donnelly LE, Belvisi MG, Chuang TT, Birrell M, Harris A, Mak JC, Scorer C, Barnes PJ, Adcock IM, Giembycz MA: Chronic systemic administration of salmeterol to rats promotes pulmonary beta(2)-adrenoceptor desensitization and down-regulation of G(s alpha). Br J Pharmacol. 2001 Mar;132(6):1261-70. [PubMed:11250877 ]
  3. Green SA, Rathz DA, Schuster AJ, Liggett SB: The Ile164 beta(2)-adrenoceptor polymorphism alters salmeterol exosite binding and conventional agonist coupling to G(s). Eur J Pharmacol. 2001 Jun 15;421(3):141-7. [PubMed:11516429 ]
  4. Meliton AY, Munoz NM, Liu J, Lambertino AT, Boetticher E, Myo S, Myou S, Zhu X, Johnson M, Leff AR: Blockade of LTC4 synthesis caused by additive inhibition of gIV-PLA2 phosphorylation: Effect of salmeterol and PDE4 inhibition in human eosinophils. J Allergy Clin Immunol. 2003 Aug;112(2):404-10. [PubMed:12897749 ]
  5. Brogden RN, Faulds D: Salmeterol xinafoate: a review of its pharmacological properties and therapeutic potential in reversible obstructive airways disease. Allergol Immunopathol (Madr). 1992 Mar-Apr;20(2):72-84. [PubMed:1359777 ]
  6. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]