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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-06-15 16:49:32 UTC
Update Date2021-09-14 14:57:39 UTC
HMDB IDHMDB0060557
Secondary Accession Numbers
  • HMDB60557
Metabolite Identification
Common Namebeta-(2-Methoxyphenoxy)-lactic acid
Descriptionbeta-(2-Methoxyphenoxy)-lactic acid is a metabolite of guaifenesin. Guaifenesin INN or guaiphenesin, also glyceryl guaiacolate, is an expectorant drug sold over the counter and usually taken orally to assist the bringing up of phlegm from the airways in acute respiratory tract infections. (Wikipedia)
Structure
Data?1563866075
Synonyms
ValueSource
b-(2-Methoxyphenoxy)-lactateGenerator
b-(2-Methoxyphenoxy)-lactic acidGenerator
beta-(2-Methoxyphenoxy)-lactateGenerator
Β-(2-methoxyphenoxy)-lactateGenerator
Β-(2-methoxyphenoxy)-lactic acidGenerator
beta-(2-Methoxyphenoxy)lactic acidHMDB
2-Hydroxy-3-(2-methoxyphenoxy)propanoateGenerator
Chemical FormulaC10H12O5
Average Molecular Weight212.1993
Monoisotopic Molecular Weight212.068473494
IUPAC Name2-hydroxy-3-(2-methoxyphenoxy)propanoic acid
Traditional Name2-hydroxy-3-(2-methoxyphenoxy)propanoic acid
CAS Registry NumberNot Available
SMILES
COC1=CC=CC=C1OCC(O)C(O)=O
InChI Identifier
InChI=1S/C10H12O5/c1-14-8-4-2-3-5-9(8)15-6-7(11)10(12)13/h2-5,7,11H,6H2,1H3,(H,12,13)
InChI KeyMXVBBOLVTSAHEX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Glyceric_acid
  • Alpha-hydroxy acid
  • Monocyclic benzene moiety
  • Hydroxy acid
  • Monosaccharide
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility7.31 g/LALOGPS
logP0.66ALOGPS
logP0.66ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.37ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.11 m³·mol⁻¹ChemAxon
Polarizability20.5 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]+149.68331661259
DarkChem[M-H]-147.29131661259
DeepCCS[M+H]+142.42530932474
DeepCCS[M-H]-138.59830932474
DeepCCS[M-2H]-175.81630932474
DeepCCS[M+Na]+151.35430932474
AllCCS[M+H]+147.632859911
AllCCS[M+H-H2O]+143.832859911
AllCCS[M+NH4]+151.332859911
AllCCS[M+Na]+152.332859911
AllCCS[M-H]-145.532859911
AllCCS[M+Na-2H]-146.132859911
AllCCS[M+HCOO]-146.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-(2-Methoxyphenoxy)-lactic acidCOC1=CC=CC=C1OCC(O)C(O)=O3097.5Standard polar33892256
beta-(2-Methoxyphenoxy)-lactic acidCOC1=CC=CC=C1OCC(O)C(O)=O1788.9Standard non polar33892256
beta-(2-Methoxyphenoxy)-lactic acidCOC1=CC=CC=C1OCC(O)C(O)=O1816.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
beta-(2-Methoxyphenoxy)-lactic acid,1TMS,isomer #1COC1=CC=CC=C1OCC(O[Si](C)(C)C)C(=O)O1877.3Semi standard non polar33892256
beta-(2-Methoxyphenoxy)-lactic acid,1TMS,isomer #2COC1=CC=CC=C1OCC(O)C(=O)O[Si](C)(C)C1807.2Semi standard non polar33892256
beta-(2-Methoxyphenoxy)-lactic acid,2TMS,isomer #1COC1=CC=CC=C1OCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1869.5Semi standard non polar33892256
beta-(2-Methoxyphenoxy)-lactic acid,1TBDMS,isomer #1COC1=CC=CC=C1OCC(O[Si](C)(C)C(C)(C)C)C(=O)O2118.0Semi standard non polar33892256
beta-(2-Methoxyphenoxy)-lactic acid,1TBDMS,isomer #2COC1=CC=CC=C1OCC(O)C(=O)O[Si](C)(C)C(C)(C)C2051.5Semi standard non polar33892256
beta-(2-Methoxyphenoxy)-lactic acid,2TBDMS,isomer #1COC1=CC=CC=C1OCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2329.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9800000000-94884c33ada2e4606fe72017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00ri-9432000000-62312c81a729b734e3eb2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 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 - beta-(2-Methoxyphenoxy)-lactic acid 10V, Positive-QTOFsplash10-01ot-0950000000-014d1a00ebf1a62907022017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 20V, Positive-QTOFsplash10-00kk-3910000000-8dfe469f074b1967c2562017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 40V, Positive-QTOFsplash10-0pb9-9600000000-2d23ae82033c4c09befa2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 10V, Negative-QTOFsplash10-03k9-1970000000-9d837728d56510cd5d232017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 20V, Negative-QTOFsplash10-05fr-0900000000-12f0c181fc1a9b7e717e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 40V, Negative-QTOFsplash10-0ab9-6900000000-af2b161500a6f084a2342017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 10V, Positive-QTOFsplash10-03fr-1960000000-3d4d52b0cef29dcb05422021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 20V, Positive-QTOFsplash10-0a6v-7900000000-60cba49e996d91b6be6c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 40V, Positive-QTOFsplash10-05fr-9500000000-6b70cc3e5e09294547b52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 10V, Negative-QTOFsplash10-00di-0900000000-25754e7f30a1f2b06eb42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 20V, Negative-QTOFsplash10-0a4i-7900000000-8d9d4be8a9b46d4ac6942021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 40V, Negative-QTOFsplash10-0a4l-9700000000-b4a3fc542f62344ed4fa2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 Compound151727
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 ReferencesNot Available