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Showing metabocard for 2-Methoxyethylamine (HMDB0245205)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:17:56 UTC
Update Date2021-09-26 22:53:32 UTC
HMDB IDHMDB0245205
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methoxyethylamine
Description2-Methoxyethylamine 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-Methoxyethylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methoxyethylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methoxyethylamine 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 HMDB0245205 (2-Methoxyethylamine)


  Mrv1652309112100182D          

  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 N   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
Download

3D MOL for HMDB0245205 (2-Methoxyethylamine)

HMDB0245205
     RDKit          3D
2-Methoxyethylamine
 14 13  0  0  0  0  0  0  0  0999 V2000
    1.9615   -0.1497   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -0.1296    0.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    0.3199    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -0.5094   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    0.1419    0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370    0.8984   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -0.4908   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -0.8211   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    1.3608    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291    0.3793    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -1.5460    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -0.4452   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    1.1782   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -0.1868   -0.7551 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
  5 14  1  0
M  END
Download

3D SDF for HMDB0245205 (2-Methoxyethylamine)


  Mrv1652309112100182D          

  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 N   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>
HMDB0245205

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCN

> <INCHI_IDENTIFIER>
InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3

> <INCHI_KEY>
ASUDFOJKTJLAIK-UHFFFAOYSA-N

> <FORMULA>
C3H9NO

> <MOLECULAR_WEIGHT>
75.111

> <EXACT_MASS>
75.068413914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
8.674978165666866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxyethan-1-amine

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-0.6724343736666665

> <ALOGPS_LOGS>
0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.446628976267899

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
20.9623

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanamine, 2-methoxy-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245205 (2-Methoxyethylamine)

HMDB0245205
     RDKit          3D
2-Methoxyethylamine
 14 13  0  0  0  0  0  0  0  0999 V2000
    1.9615   -0.1497   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -0.1296    0.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    0.3199    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -0.5094   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    0.1419    0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370    0.8984   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -0.4908   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -0.8211   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    1.3608    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291    0.3793    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -1.5460    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -0.4452   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    1.1782   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -0.1868   -0.7551 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
  5 14  1  0
M  END
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PDB for HMDB0245205 (2-Methoxyethylamine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+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 HMDB0245205 (2-Methoxyethylamine)

COMPND    HMDB0245205
HETATM    1  C1  UNL     1       1.961  -0.150  -0.326  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.350  -0.130   0.919  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.058   0.320   0.830  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.847  -0.509  -0.048  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.153   0.142   0.008  1.00  0.00           N  
HETATM    6  H1  UNL     1       1.937   0.898  -0.714  1.00  0.00           H  
HETATM    7  H2  UNL     1       3.017  -0.491  -0.228  1.00  0.00           H  
HETATM    8  H3  UNL     1       1.416  -0.821  -1.015  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.020   1.361   0.411  1.00  0.00           H  
HETATM   10  H5  UNL     1      -0.429   0.379   1.836  1.00  0.00           H  
HETATM   11  H6  UNL     1      -0.938  -1.546   0.289  1.00  0.00           H  
HETATM   12  H7  UNL     1      -0.551  -0.445  -1.121  1.00  0.00           H  
HETATM   13  H8  UNL     1      -2.065   1.178  -0.086  1.00  0.00           H  
HETATM   14  H9  UNL     1      -2.776  -0.187  -0.755  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   14
END
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SMILES for HMDB0245205 (2-Methoxyethylamine)

COCCN
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INCHI for HMDB0245205 (2-Methoxyethylamine)

InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC3H9NO
Average Molecular Weight75.111
Monoisotopic Molecular Weight75.068413914
IUPAC Name2-methoxyethan-1-amine
Traditional Nameethanamine, 2-methoxy-
CAS Registry NumberNot Available
SMILES
COCCN
InChI Identifier
InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3
InChI KeyASUDFOJKTJLAIK-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
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP-1ALOGPS
logP-0.67ChemAxon
logS0.86ALOGPS
pKa (Strongest Basic)9.45ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area35.25 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity20.96 m³·mol⁻¹ChemAxon
Polarizability8.67 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]+121.08230932474
DeepCCS[M-H]-119.18730932474
DeepCCS[M-2H]-154.6930932474
DeepCCS[M+Na]+129.09830932474
AllCCS[M+H]+122.432859911
AllCCS[M+H-H2O]+118.032859911
AllCCS[M+NH4]+126.632859911
AllCCS[M+Na]+127.832859911
AllCCS[M-H]-132.732859911
AllCCS[M+Na-2H]-138.432859911
AllCCS[M+HCOO]-144.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethoxyethylamineCOCCN1167.7Standard polar33892256
2-MethoxyethylamineCOCCN611.1Standard non polar33892256
2-MethoxyethylamineCOCCN635.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methoxyethylamine,1TMS,isomer #1COCCN[Si](C)(C)C884.4Semi standard non polar33892256
2-Methoxyethylamine,1TMS,isomer #1COCCN[Si](C)(C)C873.5Standard non polar33892256
2-Methoxyethylamine,1TMS,isomer #1COCCN[Si](C)(C)C1054.4Standard polar33892256
2-Methoxyethylamine,2TMS,isomer #1COCCN([Si](C)(C)C)[Si](C)(C)C1138.3Semi standard non polar33892256
2-Methoxyethylamine,2TMS,isomer #1COCCN([Si](C)(C)C)[Si](C)(C)C1096.8Standard non polar33892256
2-Methoxyethylamine,2TMS,isomer #1COCCN([Si](C)(C)C)[Si](C)(C)C1114.3Standard polar33892256
2-Methoxyethylamine,1TBDMS,isomer #1COCCN[Si](C)(C)C(C)(C)C1111.4Semi standard non polar33892256
2-Methoxyethylamine,1TBDMS,isomer #1COCCN[Si](C)(C)C(C)(C)C1086.4Standard non polar33892256
2-Methoxyethylamine,1TBDMS,isomer #1COCCN[Si](C)(C)C(C)(C)C1225.6Standard polar33892256
2-Methoxyethylamine,2TBDMS,isomer #1COCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1528.5Semi standard non polar33892256
2-Methoxyethylamine,2TBDMS,isomer #1COCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1510.2Standard non polar33892256
2-Methoxyethylamine,2TBDMS,isomer #1COCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1378.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxyethylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001j-9000000000-c64fe5a598c7cb6848412021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxyethylamine 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 - 2-Methoxyethylamine 10V, Positive-QTOFsplash10-0006-9000000000-9cf36baccac69593c69f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethylamine 20V, Positive-QTOFsplash10-0006-9000000000-9cf36baccac69593c69f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethylamine 40V, Positive-QTOFsplash10-0006-9000000000-3493a055a1feeea429942021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethylamine 10V, Negative-QTOFsplash10-00di-9000000000-b404a64bd1091366c5272021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethylamine 20V, Negative-QTOFsplash10-00di-9000000000-6ded19bc5d4c358bb23d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethylamine 40V, Negative-QTOFsplash10-0006-9000000000-d997a5808204975ff6682021-10-12Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7727
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8018
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 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 ]