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Showing metabocard for 2-Methoxyethanol (HMDB0245203)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:17:50 UTC
Update Date2021-09-26 22:53:32 UTC
HMDB IDHMDB0245203
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methoxyethanol
Description2-Methoxyethanol, also known as 3-oxa-1-butanol or HOCH2CH2OCH3, belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Based on a literature review very few articles have been published on 2-Methoxyethanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methoxyethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methoxyethanol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245203 (2-Methoxyethanol)


  Mrv0541 02231216282D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for HMDB0245203 (2-Methoxyethanol)

HMDB0245203
     RDKit          3D
2-Methoxyethanol
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.9299    0.5255   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    0.7791   -0.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   -0.4539   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613   -0.3773    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    0.3147   -1.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554   -0.0390   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   -0.0465    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    1.5131   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -1.0830    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -0.9469   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -1.4241   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009    0.0051    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    1.2333   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
M  END
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3D SDF for HMDB0245203 (2-Methoxyethanol)


  Mrv0541 02231216282D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245203

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3

> <INCHI_KEY>
XNWFRZJHXBZDAG-UHFFFAOYSA-N

> <FORMULA>
C3H8O2

> <MOLECULAR_WEIGHT>
76.0944

> <EXACT_MASS>
76.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.21885211529912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxyethan-1-ol

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-0.5655525769999998

> <ALOGPS_LOGS>
1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.122038740886559

> <JCHEM_PKA_STRONGEST_BASIC>
-2.745420254736219

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
19.304799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxyethanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245203 (2-Methoxyethanol)

HMDB0245203
     RDKit          3D
2-Methoxyethanol
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.9299    0.5255   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    0.7791   -0.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   -0.4539   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613   -0.3773    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    0.3147   -1.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554   -0.0390   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   -0.0465    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    1.5131   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -1.0830    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -0.9469   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -1.4241   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009    0.0051    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    1.2333   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
M  END
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PDB for HMDB0245203 (2-Methoxyethanol)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0245203 (2-Methoxyethanol)

COMPND    HMDB0245203
HETATM    1  C1  UNL     1       1.930   0.525  -0.319  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.546   0.779  -0.184  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.072  -0.454  -0.140  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.561  -0.377   0.003  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.065   0.315  -1.085  1.00  0.00           O  
HETATM    6  H1  UNL     1       2.155  -0.039  -1.234  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.298  -0.046   0.563  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.445   1.513  -0.425  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.421  -1.083   0.619  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.132  -0.947  -1.130  1.00  0.00           H  
HETATM   11  H6  UNL     1      -1.950  -1.424  -0.078  1.00  0.00           H  
HETATM   12  H7  UNL     1      -1.901   0.005   0.972  1.00  0.00           H  
HETATM   13  H8  UNL     1      -2.378   1.233  -0.853  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3
CONECT    3    4    9   10
CONECT    4    5   11   12
CONECT    5   13
END
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SMILES for HMDB0245203 (2-Methoxyethanol)

COCCO
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INCHI for HMDB0245203 (2-Methoxyethanol)

InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Hydroxy-2-methoxyethaneChEBI
2-Hydroxyethyl methyl etherChEBI
2-Methoxy-1-ethanolChEBI
3-Oxa-1-butanolChEBI
beta-MethoxyethanolChEBI
HOCH2CH2OCH3ChEBI
Methyl cellosolveChEBI
Methyl oxitolChEBI
Monomethyl ethylene glycol etherChEBI
Methoxy polyethylene glycolKegg
Carbowax sentry methoxypolyethylene glycolKegg
b-MethoxyethanolGenerator
Β-methoxyethanolGenerator
Methyl cellosolve, potassium saltMeSH
Ethylene glycol monomethyl etherMeSH
Methyl cellosolve, calcium saltMeSH
MethylcellosolveMeSH
Methyl cellosolve, sodium saltMeSH
Chemical FormulaC3H8O2
Average Molecular Weight76.0944
Monoisotopic Molecular Weight76.0524295
IUPAC Name2-methoxyethan-1-ol
Traditional Name2-methoxyethanol
CAS Registry NumberNot Available
SMILES
COCCO
InChI Identifier
InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3
InChI KeyXNWFRZJHXBZDAG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP-0.78ALOGPS
logP-0.57ChemAxon
logS1.03ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity19.3 m³·mol⁻¹ChemAxon
Polarizability8.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+126.67630932474
DeepCCS[M-H]-124.33230932474
DeepCCS[M-2H]-160.48830932474
DeepCCS[M+Na]+134.89430932474
AllCCS[M+H]+122.632859911
AllCCS[M+H-H2O]+118.232859911
AllCCS[M+NH4]+126.832859911
AllCCS[M+Na]+128.032859911
AllCCS[M-H]-132.932859911
AllCCS[M+Na-2H]-138.532859911
AllCCS[M+HCOO]-144.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethoxyethanolCOCCO1158.7Standard polar33892256
2-MethoxyethanolCOCCO626.2Standard non polar33892256
2-MethoxyethanolCOCCO633.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methoxyethanol EI-B (Non-derivatized)splash10-0002-9000000000-495c5616b4ef88db76962017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methoxyethanol EI-B (Non-derivatized)splash10-0002-9000000000-035b00a76e821ab092592017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methoxyethanol EI-B (Non-derivatized)splash10-0002-9000000000-ff9aecff13c337356d4e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methoxyethanol CI-B (Non-derivatized)splash10-004i-9000000000-978bfd3de8a59f346a552017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methoxyethanol EI-B (Non-derivatized)splash10-0002-9000000000-c4b6a2c21c020db017bf2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxyethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-2b6571e862868ccb3d6f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxyethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxyethanol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxyethanol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethanol 10V, Positive-QTOFsplash10-004i-9000000000-b3bd38cc255aea246bc42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethanol 20V, Positive-QTOFsplash10-004i-9000000000-1ad8648a20b91b7c80f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethanol 40V, Positive-QTOFsplash10-0a5a-9000000000-109e5bf695759a55821d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethanol 10V, Negative-QTOFsplash10-004i-9000000000-c30f21691f527580e66c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethanol 20V, Negative-QTOFsplash10-004i-9000000000-86b4c035e8c433a00e3a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethanol 40V, Negative-QTOFsplash10-054o-9000000000-d37c6b17bba5ad7ccdcf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethanol 10V, Positive-QTOFsplash10-0002-9000000000-ad485398aca9e187ffcb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethanol 20V, Positive-QTOFsplash10-0002-9000000000-18200487255a855c58782021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethanol 40V, Positive-QTOFsplash10-0a4j-9000000000-047d513df626d93d1ecd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethanol 10V, Negative-QTOFsplash10-004i-9000000000-994e01c987d8bbbaeaae2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethanol 20V, Negative-QTOFsplash10-0ab9-9000000000-a4deece5af55b1bf6bd02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethanol 40V, Negative-QTOFsplash10-052f-9000000000-ec2b7e4fba3084062ed02021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02806
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7728
KEGG Compound IDNot Available
BioCyc ID2-METHOXYETHANOL
BiGG IDNot Available
Wikipedia Link2-Methoxyethanol
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID46790
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1177841
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]