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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-18 09:02:16 UTC
Update Date2021-09-14 15:47:32 UTC
HMDB IDHMDB0001937
Secondary Accession Numbers
  • HMDB01937
Metabolite Identification
Common NameSalbutamol
DescriptionSalbutamol is a short-acting, selective beta2-adrenergic receptor agonist used in the treatment of asthma and COPD. It is 29 times more selective for beta2 receptors than beta1 receptors giving it higher specificity for pulmonary beta receptors versus beta1-adrenergic receptors located in the heart. Salbutamol is formulated as a racemic mixture of the R- and S-isomers. The R-isomer has 150 times greater affinity for the beta2-receptor than the S-isomer and the S-isomer has been associated with toxicity. This lead to the development of levalbuterol, the single R-isomer of salbutamol. However, the high cost of levalbuterol compared to salbutamol has deterred wide-spread use of this enantiomerically pure version of the drug. Salbutamol is generally used for acute episodes of bronchospasm caused by bronchial asthma, chronic bronchitis and other chronic bronchopulmonary disorders such as chronic obstructive pulmonary disorder (COPD). It is also used prophylactically for exercise-induced asthma
Structure
Data?1582752218
Synonyms
ValueSource
ProventilChEBI
(L)-AlbuterolHMDB
1-(Tert-butylaminomethyl)-4-hydroxy-m-xylene-alpha1,alpha3-diolHMDB
2-(Tert-butylamino)-1-(4-hydroxy-3-hydroxymethylphenyl)ethanolHMDB
4-Hydroxy-3-hydroxymethyl-alpha-((tert-butylamino)methyl)benzyl alcoholHMDB
AerolinHMDB
AlbuterolHMDB
AlmotexHMDB
Alpha'-((tert-butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha'-diolHMDB
Alti-salbutamolHMDB
AnebronHMDB
Arubendol-salbutamolHMDB
AsmadilHMDB
AsmanilHMDB
AsmasalHMDB
AsmatolHMDB
AsmavenHMDB
AsmidonHMDB
AsmolHMDB
Asmol uni-doseHMDB
AsthalinHMDB
Broncho-sprayHMDB
BroncovaleasHMDB
BronterHMDB
BugonolHMDB
BumolHMDB
ButamolHMDB
Buto-asmaHMDB
ButohalerHMDB
ButotalHMDB
ButoventHMDB
BuventolHMDB
CobutolinHMDB
DilatamolHMDB
DL-AlbuterolHMDB
DL-N-Tert-butyl-2-(4-hydroxy-3-hydroxymethylphenyl)-2-hydroxyethylamineHMDB
DL-SalbutamolHMDB
FarcolinHMDB
GeriventHMDB
GrafalinHMDB
LevalbuterolHMDB
LibretinHMDB
MedolinHMDB
MozalHMDB
NovosalmolHMDB
ParasmaHMDB
PneumolatHMDB
Proventil hfaHMDB
Proventil inhalerHMDB
R-SalbutamolHMDB
RespaxHMDB
RespolinHMDB
SabutalHMDB
SalamolHMDB
SalbetolHMDB
SalbronHMDB
Salbu-basfHMDB
Salbu-fatolHMDB
SalbuhexalHMDB
SalbulinHMDB
SalbupurHMDB
SalbusianHMDB
SalbutalanHMDB
Salbutamol free baseHMDB
Salbutamol sulfateHMDB
Salbutamol sulphateHMDB
SalbutamolumHMDB
SalbutanHMDB
SalbutolHMDB
SalbuvenHMDB
SalbuventHMDB
SallbuppHMDB
SalmaplonHMDB
SalomolHMDB
SalventHMDB
SaventolHMDB
ServitamolHMDB
SpreorHMDB
SultanolHMDB
Sultanol NHMDB
SuprasmaHMDB
SuxarHMDB
TheosalHMDB
TobybronHMDB
VencronylHMDB
VentamolHMDB
VentilanHMDB
VentiloboiHMDB
VentodisksHMDB
VentolinHMDB
Ventolin inhalerHMDB
Ventolin rotacapsHMDB
VentolineHMDB
Volare albuterol hfaHMDB
Volare easi-breatheHMDB
VolmaxHMDB
ZaperinHMDB
2-t-Butylamino-1-(4-hydroxy-3-hydroxy-3-hydroxymethyl)phenylethanolHMDB
Albuterol sulfateHMDB
Chemical FormulaC13H21NO3
Average Molecular Weight239.3107
Monoisotopic Molecular Weight239.152143543
IUPAC Name4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
Traditional Namesalbutamol
CAS Registry Number18559-94-9
SMILES
CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1
InChI Identifier
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
InChI KeyNDAUXUAQIAJITI-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
  • Secondary amine
  • Secondary aliphatic amine
  • Hydrocarbon derivative
  • Alcohol
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point157 - 158 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.15 g/LNot Available
LogP1.4Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+CBM160.030932474
[M+H]+Not Available158.411http://allccs.zhulab.cn/database/detail?ID=AllCCS00000805
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.15 g/LALOGPS
logP10(0.44) g/LALOGPS
logP10(0.34) g/LChemAxon
logS10(-2) g/LALOGPS
pKa (Strongest Acidic)10.12ChemAxon
pKa (Strongest Basic)9.4ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area72.72 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity67.87 m³·mol⁻¹ChemAxon
Polarizability26.86 ųChemAxon
Number of Rings1ChemAxon
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]+156.5831661259
DarkChem[M-H]-156.36431661259
AllCCS[M+H]+155.66232859911
AllCCS[M-H]-158.75732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SalbutamolCC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C13305.0Standard polar33892256
SalbutamolCC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C11964.3Standard non polar33892256
SalbutamolCC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C12119.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Salbutamol,1TMS,isomer #1CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O)C(CO)=C12023.4Semi standard non polar33892256
Salbutamol,1TMS,isomer #2CC(C)(C)NCC(O)C1=CC=C(O)C(CO[Si](C)(C)C)=C12112.8Semi standard non polar33892256
Salbutamol,1TMS,isomer #3CC(C)(C)NCC(O)C1=CC=C(O[Si](C)(C)C)C(CO)=C12054.7Semi standard non polar33892256
Salbutamol,1TMS,isomer #4CC(C)(C)N(CC(O)C1=CC=C(O)C(CO)=C1)[Si](C)(C)C2224.3Semi standard non polar33892256
Salbutamol,2TMS,isomer #1CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(CO)=C11915.8Semi standard non polar33892256
Salbutamol,2TMS,isomer #2CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O)C(CO[Si](C)(C)C)=C11981.3Semi standard non polar33892256
Salbutamol,2TMS,isomer #3CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(CO)=C1)[Si](C)(C)C2222.5Semi standard non polar33892256
Salbutamol,2TMS,isomer #4CC(C)(C)NCC(O)C1=CC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=C12031.1Semi standard non polar33892256
Salbutamol,2TMS,isomer #5CC(C)(C)N(CC(O)C1=CC=C(O)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C2245.4Semi standard non polar33892256
Salbutamol,2TMS,isomer #6CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(CO)=C1)[Si](C)(C)C2196.9Semi standard non polar33892256
Salbutamol,3TMS,isomer #1CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=C11921.0Semi standard non polar33892256
Salbutamol,3TMS,isomer #2CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(CO)=C1)[Si](C)(C)C2188.6Semi standard non polar33892256
Salbutamol,3TMS,isomer #3CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C2242.2Semi standard non polar33892256
Salbutamol,3TMS,isomer #4CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C2232.1Semi standard non polar33892256
Salbutamol,4TMS,isomer #1CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C2249.8Semi standard non polar33892256
Salbutamol,4TMS,isomer #1CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C2252.4Standard non polar33892256
Salbutamol,4TMS,isomer #1CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C2116.4Standard polar33892256
Salbutamol,1TBDMS,isomer #1CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(CO)=C12286.6Semi standard non polar33892256
Salbutamol,1TBDMS,isomer #2CC(C)(C)NCC(O)C1=CC=C(O)C(CO[Si](C)(C)C(C)(C)C)=C12330.6Semi standard non polar33892256
Salbutamol,1TBDMS,isomer #3CC(C)(C)NCC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(CO)=C12308.2Semi standard non polar33892256
Salbutamol,1TBDMS,isomer #4CC(C)(C)N(CC(O)C1=CC=C(O)C(CO)=C1)[Si](C)(C)C(C)(C)C2478.9Semi standard non polar33892256
Salbutamol,2TBDMS,isomer #1CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(CO)=C12445.5Semi standard non polar33892256
Salbutamol,2TBDMS,isomer #2CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(CO[Si](C)(C)C(C)(C)C)=C12470.2Semi standard non polar33892256
Salbutamol,2TBDMS,isomer #3CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(CO)=C1)[Si](C)(C)C(C)(C)C2730.3Semi standard non polar33892256
Salbutamol,2TBDMS,isomer #4CC(C)(C)NCC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C12537.4Semi standard non polar33892256
Salbutamol,2TBDMS,isomer #5CC(C)(C)N(CC(O)C1=CC=C(O)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2744.9Semi standard non polar33892256
Salbutamol,2TBDMS,isomer #6CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(CO)=C1)[Si](C)(C)C(C)(C)C2727.9Semi standard non polar33892256
Salbutamol,3TBDMS,isomer #1CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C12644.6Semi standard non polar33892256
Salbutamol,3TBDMS,isomer #2CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(CO)=C1)[Si](C)(C)C(C)(C)C2926.9Semi standard non polar33892256
Salbutamol,3TBDMS,isomer #3CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2945.8Semi standard non polar33892256
Salbutamol,3TBDMS,isomer #4CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2973.8Semi standard non polar33892256
Salbutamol,4TBDMS,isomer #1CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3136.2Semi standard non polar33892256
Salbutamol,4TBDMS,isomer #1CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2964.8Standard non polar33892256
Salbutamol,4TBDMS,isomer #1CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2549.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ff9-9710000000-a986fa7cee66bc21b1852017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (3 TMS) - 70eV, Positivesplash10-0535-4494200000-4d44fc69fd47c8bde9412017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salbutamol GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Salbutamol LC-ESI-qTof , Positive-QTOFsplash10-002b-0900000000-1c9889f5fc33443c7b3b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salbutamol LC-ESI-ITFT , negative-QTOFsplash10-00di-0090000000-afe3df5bdead805eacaf2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salbutamol LC-ESI-ITFT , negative-QTOFsplash10-000i-0090000000-1d8b235dd1e02960dba12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salbutamol LC-ESI-ITFT , negative-QTOFsplash10-00dr-0090000000-6fee6c25dfbf9c3a7c132017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salbutamol LC-ESI-ITFT , negative-QTOFsplash10-014i-0290000000-0d38029df88ee8018d9a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salbutamol LC-ESI-ITFT , negative-QTOFsplash10-00kf-0950000000-9572451e9f596ae944942017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salbutamol LC-ESI-ITFT , negative-QTOFsplash10-0006-0900000000-05c59c5c9d63de269feb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salbutamol LC-ESI-ITFT , negative-QTOFsplash10-000i-0090000000-8ef6b84074e243e637bd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salbutamol LC-ESI-ITFT , negative-QTOFsplash10-00dr-0090000000-e288fafc6755fa4abcba2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salbutamol LC-ESI-ITFT , negative-QTOFsplash10-014i-0290000000-5569e08c1457331188522017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salbutamol LC-ESI-ITFT , negative-QTOFsplash10-0296-0940000000-f3558c829fecc8fea6f02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salbutamol LC-ESI-ITFT , negative-QTOFsplash10-0006-0900000000-9b7ad78396782fd2237d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salbutamol LC-ESI-ITFT , negative-QTOFsplash10-00di-0090000000-19973e6238f364b40ec62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salbutamol LC-ESI-QTOF , positive-QTOFsplash10-00dl-0190000000-bec72774da692a9552812017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salbutamol LC-ESI-QTOF , positive-QTOFsplash10-0002-0900000000-9d1b7a0e974ab4c5c2cf2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salbutamol LC-ESI-ITFT , positive-QTOFsplash10-00di-0090000000-98cef35812448be3e2db2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salbutamol LC-ESI-ITFT , positive-QTOFsplash10-006x-0090000000-182d7b602151e8ac78492017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salbutamol LC-ESI-ITFT , positive-QTOFsplash10-006t-0950000000-935c99cfc4690ce298f12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salbutamol LC-ESI-ITFT , positive-QTOFsplash10-0002-0900000000-064806e46a30b7dd760b2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salbutamol 10V, Positive-QTOFsplash10-00di-0190000000-63e55815a4526e7feb522016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salbutamol 20V, Positive-QTOFsplash10-0g4j-1890000000-a1d656ba6a83af80a6322016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salbutamol 40V, Positive-QTOFsplash10-0avj-4910000000-dbdf8585f040436bd8412016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salbutamol 10V, Negative-QTOFsplash10-0079-1190000000-2bd296e3b89e66c9df272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salbutamol 20V, Negative-QTOFsplash10-00dr-4690000000-2cc3920d36cafabbfe052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salbutamol 40V, Negative-QTOFsplash10-00di-9800000000-f42f6ecf60fdf4f504ff2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2018-05-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue Locations
  • Smooth Muscle
Pathways
Normal Concentrations
Not Available
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 IDDB01001
Phenol Explorer Compound IDNot Available
FooDB IDFDB022752
KNApSAcK IDNot Available
Chemspider ID1999
KEGG Compound IDC11770
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlbuterol
METLIN ID799
PubChem Compound2083
PDB IDNot Available
ChEBI ID2549
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. Fayon M, Dumas De La Roque E, Berger P, Begueret H, Ousova O, Molimard M, Marthan R: Increased relaxation of immature airways to beta2-adrenoceptor agonists is related to attenuated expression of postjunctional smooth muscle muscarinic M2 receptors. J Appl Physiol (1985). 2005 Apr;98(4):1526-33. Epub 2004 Dec 3. [PubMed:15579574 ]
  2. Yoshihara S, Yamada Y, Abe T, Kashimoto K, Linden A, Arisaka O: Long-lasting smooth-muscle relaxation by a novel PACAP analogue in human bronchi. Regul Pept. 2004 Dec 15;123(1-3):161-5. [PubMed:15518907 ]

Enzymes

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
General function:
Involved in cytokine activity
Specific function:
IL-8 is a chemotactic factor that attracts neutrophils, basophils, and T-cells, but not monocytes. It is also involved in neutrophil activation. It is released from several cell types in response to an inflammatory stimulus. IL-8(6-77) has a 5-10-fold higher activity on neutrophil activation, IL-8(5-77) has increased activity on neutrophil activation and IL-8(7-77) has a higher affinity to receptors CXCR1 and CXCR2 as compared to IL-8(1-77), respectively
Gene Name:
IL8
Uniprot ID:
P10145
Molecular weight:
11098.0