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Showing metabocard for N-Ethylmethylamine (HMDB0255138)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:42:36 UTC
Update Date2021-09-26 23:09:43 UTC
HMDB IDHMDB0255138
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Ethylmethylamine
Description This compound has been identified in human blood as reported by (PMID: 31557052 ). N-ethylmethylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Ethylmethylamine 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 HMDB0255138 (N-Ethylmethylamine)


  Mrv0541 02231216102D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
M  END
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3D MOL for HMDB0255138 (N-Ethylmethylamine)

HMDB0255138
     RDKit          3D
N-Ethylmethylamine
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5008    0.5665   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -0.5518    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -0.2412    0.6755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    0.1867   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.4315   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    0.6135    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.5772   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -1.0766    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -1.3231   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -1.0419    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   -0.6912   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    0.9178   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850    0.6327    0.2499 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  4 13  1  0
M  END
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3D SDF for HMDB0255138 (N-Ethylmethylamine)


  Mrv0541 02231216102D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
M  END
> <DATABASE_ID>
HMDB0255138

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC

> <INCHI_IDENTIFIER>
InChI=1S/C3H9N/c1-3-4-2/h4H,3H2,1-2H3

> <INCHI_KEY>
LIWAQLJGPBVORC-UHFFFAOYSA-N

> <FORMULA>
C3H9N

> <MOLECULAR_WEIGHT>
59.1103

> <EXACT_MASS>
59.073499293

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.722893849431834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl(methyl)amine

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.16392948300000007

> <ALOGPS_LOGS>
0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.53645335179353

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
19.442

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylethylamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0255138 (N-Ethylmethylamine)

HMDB0255138
     RDKit          3D
N-Ethylmethylamine
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5008    0.5665   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -0.5518    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -0.2412    0.6755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    0.1867   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.4315   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    0.6135    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.5772   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -1.0766    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -1.3231   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -1.0419    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   -0.6912   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    0.9178   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850    0.6327    0.2499 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  4 13  1  0
M  END
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PDB for HMDB0255138 (N-Ethylmethylamine)

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       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0255138 (N-Ethylmethylamine)

COMPND    HMDB0255138
HETATM    1  C1  UNL     1       1.501   0.566  -0.151  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.642  -0.552   0.290  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.683  -0.241   0.675  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.610   0.187  -0.283  1.00  0.00           C  
HETATM    5  H1  UNL     1       1.861   0.431  -1.198  1.00  0.00           H  
HETATM    6  H2  UNL     1       2.411   0.613   0.495  1.00  0.00           H  
HETATM    7  H3  UNL     1       1.049   1.577  -0.078  1.00  0.00           H  
HETATM    8  H4  UNL     1       1.099  -1.077   1.163  1.00  0.00           H  
HETATM    9  H5  UNL     1       0.615  -1.323  -0.519  1.00  0.00           H  
HETATM   10  H6  UNL     1      -1.079  -1.042   1.218  1.00  0.00           H  
HETATM   11  H7  UNL     1      -2.044  -0.691  -0.835  1.00  0.00           H  
HETATM   12  H8  UNL     1      -1.275   0.918  -1.028  1.00  0.00           H  
HETATM   13  H9  UNL     1      -2.485   0.633   0.250  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    8    9
CONECT    3    4   10
CONECT    4   11   12   13
END
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SMILES for HMDB0255138 (N-Ethylmethylamine)

CCNC
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INCHI for HMDB0255138 (N-Ethylmethylamine)

InChI=1S/C3H9N/c1-3-4-2/h4H,3H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC3H9N
Average Molecular Weight59.1103
Monoisotopic Molecular Weight59.073499293
IUPAC Nameethyl(methyl)amine
Traditional Namemethylethylamine
CAS Registry NumberNot Available
SMILES
CCNC
InChI Identifier
InChI=1S/C3H9N/c1-3-4-2/h4H,3H2,1-2H3
InChI KeyLIWAQLJGPBVORC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylamines
Alternative Parents
Substituents
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • 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
logP0.13ALOGPS
logP0.16ChemAxon
logS0.85ALOGPS
pKa (Strongest Basic)10.54ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.44 m³·mol⁻¹ChemAxon
Polarizability7.72 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]+118.8130932474
DeepCCS[M-H]-116.91430932474
DeepCCS[M-2H]-152.52830932474
DeepCCS[M+Na]+126.96630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-EthylmethylamineCCNC610.7Standard polar33892256
N-EthylmethylamineCCNC474.0Standard non polar33892256
N-EthylmethylamineCCNC492.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Ethylmethylamine,1TMS,isomer #1CCN(C)[Si](C)(C)C762.4Semi standard non polar33892256
N-Ethylmethylamine,1TMS,isomer #1CCN(C)[Si](C)(C)C767.2Standard non polar33892256
N-Ethylmethylamine,1TMS,isomer #1CCN(C)[Si](C)(C)C826.0Standard polar33892256
N-Ethylmethylamine,1TBDMS,isomer #1CCN(C)[Si](C)(C)C(C)(C)C972.1Semi standard non polar33892256
N-Ethylmethylamine,1TBDMS,isomer #1CCN(C)[Si](C)(C)C(C)(C)C954.1Standard non polar33892256
N-Ethylmethylamine,1TBDMS,isomer #1CCN(C)[Si](C)(C)C(C)(C)C994.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Ethylmethylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0563-9000000000-14718dfd8cf717aee43a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Ethylmethylamine 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 - N-Ethylmethylamine 10V, Positive-QTOFsplash10-03di-9000000000-27478f8a6117ed32206d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylmethylamine 20V, Positive-QTOFsplash10-03di-9000000000-edd6401c14b6748769eb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylmethylamine 40V, Positive-QTOFsplash10-004l-9000000000-fc9a23842ede7d06d4b62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylmethylamine 10V, Negative-QTOFsplash10-0a4i-9000000000-c219d25b643384a52a462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylmethylamine 20V, Negative-QTOFsplash10-0a4i-9000000000-3fb07bc9ab36f74bb5942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylmethylamine 40V, Negative-QTOFsplash10-052f-9000000000-f206894e6b094464730a2016-08-03Wishart 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 IDDB02396
Phenol Explorer Compound IDNot Available
FooDB IDFDB007670
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthylmethylamine
METLIN IDNot Available
PubChem Compound12219
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 ]