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Showing metabocard for 2-(2-Aminoethyl)pyridine (HMDB0244915)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:02:18 UTC
Update Date2021-09-26 22:53:02 UTC
HMDB IDHMDB0244915
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(2-Aminoethyl)pyridine
Description2-(2-Aminoethyl)pyridine, also known as alpha-pyridylethylamine or 2-pyridineethanamine, belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group. 2-(2-Aminoethyl)pyridine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on 2-(2-Aminoethyl)pyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(2-aminoethyl)pyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(2-Aminoethyl)pyridine 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 HMDB0244915 (2-(2-Aminoethyl)pyridine)


  Mrv1652304272018252D          

  9  9  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.8580    0.0000 N   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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0244915 (2-(2-Aminoethyl)pyridine)

HMDB0244915
     RDKit          3D
2-(2-Aminoethyl)pyridine
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.3802   -0.0673    0.3128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -0.3089    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    0.4322   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    0.2741   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.7614   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -0.9273   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -0.0354    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    0.9880    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    1.1238    0.7636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    0.8623   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306   -0.1222    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -1.4205    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216    0.0032    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    0.0738   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130    1.4996   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -1.4521   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505   -1.7363   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -0.1097    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    1.6841    1.6637 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
M  END
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3D SDF for HMDB0244915 (2-(2-Aminoethyl)pyridine)


  Mrv1652304272018252D          

  9  9  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.8580    0.0000 N   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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244915

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2

> <INCHI_KEY>
XPQIPUZPSLAZDV-UHFFFAOYSA-N

> <FORMULA>
C7H10N2

> <MOLECULAR_WEIGHT>
122.171

> <EXACT_MASS>
122.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.773287802641047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(pyridin-2-yl)ethan-1-amine

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.1998264516666668

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.598746350066612

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
36.5517

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pyridylethylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244915 (2-(2-Aminoethyl)pyridine)

HMDB0244915
     RDKit          3D
2-(2-Aminoethyl)pyridine
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.3802   -0.0673    0.3128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -0.3089    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    0.4322   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    0.2741   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.7614   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -0.9273   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -0.0354    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    0.9880    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    1.1238    0.7636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    0.8623   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306   -0.1222    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -1.4205    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216    0.0032    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    0.0738   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130    1.4996   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -1.4521   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505   -1.7363   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -0.1097    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    1.6841    1.6637 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
M  END
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PDB for HMDB0244915 (2-(2-Aminoethyl)pyridine)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.540   5.335   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -1.540   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    7                                                       
CONECT    5    4    8                                                       
CONECT    6    2    9                                                       
CONECT    7    3    4    9                                                  
CONECT    8    5                                                            
CONECT    9    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0244915 (2-(2-Aminoethyl)pyridine)

COMPND    HMDB0244915
HETATM    1  N1  UNL     1      -3.380  -0.067   0.313  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.989  -0.309   0.698  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.135   0.432  -0.303  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.315   0.274  -0.032  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.034  -0.761  -0.591  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.398  -0.927  -0.349  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.065  -0.035   0.475  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.313   0.988   1.017  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.989   1.124   0.764  1.00  0.00           N  
HETATM   10  H1  UNL     1      -3.484   0.862  -0.166  1.00  0.00           H  
HETATM   11  H2  UNL     1      -4.031  -0.122   1.111  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.850  -1.421   0.600  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.822   0.003   1.735  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.419   0.074  -1.305  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.413   1.500  -0.241  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.494  -1.452  -1.236  1.00  0.00           H  
HETATM   17  H8  UNL     1       2.951  -1.736  -0.789  1.00  0.00           H  
HETATM   18  H9  UNL     1       4.117  -0.110   0.701  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.846   1.684   1.664  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5    5    9
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8   18
CONECT    8    9    9   19
END
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SMILES for HMDB0244915 (2-(2-Aminoethyl)pyridine)

NCCC1=CC=CC=N1
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INCHI for HMDB0244915 (2-(2-Aminoethyl)pyridine)

InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-PyridineethanamineChEBI
alpha-PyridylethylamineChEBI
Lilly 04432ChEBI
a-PyridylethylamineGenerator
Α-pyridylethylamineGenerator
2-(2-Pyridyl)ethylamineHMDB
Lilly-04432HMDB
2-(2-Aminoethyl)pyridine dihydrochlorideHMDB
2-(beta-Aminoethyl)pyridineHMDB
2-(2-Aminoethyl)pyridine monohydrochlorideHMDB
Chemical FormulaC7H10N2
Average Molecular Weight122.171
Monoisotopic Molecular Weight122.08439833
IUPAC Name2-(pyridin-2-yl)ethan-1-amine
Traditional Name2-pyridylethylamine
CAS Registry NumberNot Available
SMILES
NCCC1=CC=CC=N1
InChI Identifier
InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2
InChI KeyXPQIPUZPSLAZDV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent2-arylethylamines
Alternative Parents
Substituents
  • 2-arylethylamine
  • Aralkylamine
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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
logP0.12ALOGPS
logP0.2ChemAxon
logS-0.05ALOGPS
pKa (Strongest Basic)9.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.91 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.55 m³·mol⁻¹ChemAxon
Polarizability13.77 ųChemAxon
Number of Rings1ChemAxon
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]+124.67730932474
DeepCCS[M-H]-121.91230932474
DeepCCS[M-2H]-158.2930932474
DeepCCS[M+Na]+133.1730932474
AllCCS[M+H]+128.632859911
AllCCS[M+H-H2O]+124.032859911
AllCCS[M+NH4]+132.932859911
AllCCS[M+Na]+134.232859911
AllCCS[M-H]-126.332859911
AllCCS[M+Na-2H]-128.532859911
AllCCS[M+HCOO]-131.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(2-Aminoethyl)pyridineNCCC1=CC=CC=N11788.5Standard polar33892256
2-(2-Aminoethyl)pyridineNCCC1=CC=CC=N11135.1Standard non polar33892256
2-(2-Aminoethyl)pyridineNCCC1=CC=CC=N11127.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(2-Aminoethyl)pyridine,1TMS,isomer #1C[Si](C)(C)NCCC1=CC=CC=N11349.8Semi standard non polar33892256
2-(2-Aminoethyl)pyridine,1TMS,isomer #1C[Si](C)(C)NCCC1=CC=CC=N11348.0Standard non polar33892256
2-(2-Aminoethyl)pyridine,1TMS,isomer #1C[Si](C)(C)NCCC1=CC=CC=N11737.0Standard polar33892256
2-(2-Aminoethyl)pyridine,2TMS,isomer #1C[Si](C)(C)N(CCC1=CC=CC=N1)[Si](C)(C)C1551.7Semi standard non polar33892256
2-(2-Aminoethyl)pyridine,2TMS,isomer #1C[Si](C)(C)N(CCC1=CC=CC=N1)[Si](C)(C)C1574.8Standard non polar33892256
2-(2-Aminoethyl)pyridine,2TMS,isomer #1C[Si](C)(C)N(CCC1=CC=CC=N1)[Si](C)(C)C1757.3Standard polar33892256
2-(2-Aminoethyl)pyridine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC1=CC=CC=N11594.9Semi standard non polar33892256
2-(2-Aminoethyl)pyridine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC1=CC=CC=N11568.3Standard non polar33892256
2-(2-Aminoethyl)pyridine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC1=CC=CC=N11883.9Standard polar33892256
2-(2-Aminoethyl)pyridine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C1948.5Semi standard non polar33892256
2-(2-Aminoethyl)pyridine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C1987.4Standard non polar33892256
2-(2-Aminoethyl)pyridine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C1983.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Aminoethyl)pyridine GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Aminoethyl)pyridine GC-MS (2 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Aminoethyl)pyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9200000000-cf4e95dcb4fa7079c6de2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Aminoethyl)pyridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine LC-ESI-QFT , positive-QTOFsplash10-0a4i-0900000000-d630bea85e1ab7864bd12020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine LC-ESI-QTOF 35V, positive-QTOFsplash10-0a4i-4900000000-c8cde45c10d553aa822d2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine Orbitrap 0V, positive-QTOFsplash10-00di-0900000000-6821cfeccc3f3b6858222020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine Orbitrap 0V, positive-QTOFsplash10-00di-0900000000-4c57d887739d564029b92020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine Orbitrap 0V, positive-QTOFsplash10-00di-0900000000-465b023461e0aa8240e02020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine Orbitrap 1V, positive-QTOFsplash10-00di-0900000000-aa263db2501adc1d183b2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine Orbitrap 1V, positive-QTOFsplash10-05fr-0900000000-95f946220fdfb93dd49e2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine Orbitrap 1V, positive-QTOFsplash10-0ab9-0900000000-62b49056e6ca96a7c5412020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine Orbitrap 2V, positive-QTOFsplash10-0ab9-0900000000-0bc6a14dac59d867057d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine Orbitrap 2V, positive-QTOFsplash10-0a4i-0900000000-d6340398685bb304ab0a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine Orbitrap 2V, positive-QTOFsplash10-0a4i-0900000000-4009050dde8ae8bb73ab2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine Orbitrap 3V, positive-QTOFsplash10-0a4i-1900000000-f484ff19a870989b1a962020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine Orbitrap 4V, positive-QTOFsplash10-0a4i-2900000000-99088cc478159ceb673a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine Orbitrap 5V, positive-QTOFsplash10-0a4i-5900000000-bdee3e2b5a785eb8784a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine n/a 8V, positive-QTOFsplash10-0a4i-0900000000-65229057caef4865ec6d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine n/a 8V, positive-QTOFsplash10-004i-9000000000-883efdc948eb18cc262f2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine Orbitrap 2V, positive-QTOFsplash10-0a4i-0900000000-1b026d50d1b0e3325d152020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine Orbitrap 3V, positive-QTOFsplash10-0a4i-2900000000-59297aa0abbe970603b02020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine Orbitrap 4V, positive-QTOFsplash10-0a4i-6900000000-cc6f303bd9105e044dd72020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine Orbitrap 5V, positive-QTOFsplash10-0a6s-9300000000-ca8cadbc68483c537c7a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine Orbitrap 6V, positive-QTOFsplash10-0ufs-9100000000-949abe8465465e8e12862020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine Orbitrap 8V, positive-QTOFsplash10-0udi-9000000000-c7b502c1722bd109ea7d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine n/a 8V, positive-QTOFsplash10-004i-9000000000-d4dd7212a2b8651ececd2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine 35V, Positive-QTOFsplash10-0a4i-4900000000-2fa14e52fd83ff5e7e542021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Aminoethyl)pyridine 10V, Positive-QTOFsplash10-0a4i-0900000000-bacf9e59f60bf33265dc2021-10-12Wishart 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 ID68424
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Pyridylethylamine
METLIN IDNot Available
PubChem Compound75919
PDB IDNot Available
ChEBI ID74024
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 ]