Hmdb loader

Showing metabocard for 4-Dimethylaminopyridine (HMDB0246412)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:26:03 UTC
Update Date2021-09-26 22:55:28 UTC
HMDB IDHMDB0246412
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Dimethylaminopyridine
DescriptionN,N-dimethylpyridin-4-amine belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. N,N-dimethylpyridin-4-amine is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-dimethylaminopyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Dimethylaminopyridine 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246412 (4-Dimethylaminopyridine)


  Mrv1652304272018252D          

  9  9  0  0  0  0            999 V2000
    1.6500    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
    0.8250    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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246412 (4-Dimethylaminopyridine)

HMDB0246412
     RDKit          3D
4-Dimethylaminopyridine
 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.8551   -1.2670   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -0.0419   -0.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    1.2052   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -0.0064    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.1840    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    1.2066    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    0.0701    0.2271 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638   -1.1203    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -1.1615    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -1.0807   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -2.0879   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -1.5920    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    1.7057   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    1.8350    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    1.0321    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    2.1420    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    2.1563    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869   -2.0659    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937   -2.1133    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
M  END
Download

3D SDF for HMDB0246412 (4-Dimethylaminopyridine)


  Mrv1652304272018252D          

  9  9  0  0  0  0            999 V2000
    1.6500    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
    0.8250    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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246412

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3

> <INCHI_KEY>
VHYFNPMBLIVWCW-UHFFFAOYSA-N

> <FORMULA>
C7H10N2

> <MOLECULAR_WEIGHT>
122.171

> <EXACT_MASS>
122.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.594171847142231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dimethylpyridin-4-amine

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
0.8636172476666667

> <ALOGPS_LOGS>
0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.775242252266748

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
38.3297

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-dimethylaminopyridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246412 (4-Dimethylaminopyridine)

HMDB0246412
     RDKit          3D
4-Dimethylaminopyridine
 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.8551   -1.2670   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -0.0419   -0.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    1.2052   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -0.0064    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.1840    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    1.2066    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    0.0701    0.2271 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638   -1.1203    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -1.1615    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -1.0807   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -2.0879   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -1.5920    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    1.7057   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    1.8350    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    1.0321    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    2.1420    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    2.1563    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869   -2.0659    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937   -2.1133    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
M  END
Download

PDB for HMDB0246412 (4-Dimethylaminopyridine)

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       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540   0.000   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      -0.770  -1.334   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    5    7                                                       
CONECT    4    6    7                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    3    4    9                                                  
CONECT    8    5    6                                                       
CONECT    9    1    2    7                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
Download

3D PDB for HMDB0246412 (4-Dimethylaminopyridine)

COMPND    HMDB0246412
HETATM    1  C1  UNL     1      -1.855  -1.267  -0.172  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.115  -0.042  -0.091  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.853   1.205  -0.119  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.321  -0.006   0.018  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.975   1.184   0.087  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.357   1.207   0.192  1.00  0.00           C  
HETATM    7  N2  UNL     1       3.077   0.070   0.227  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.464  -1.120   0.161  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.070  -1.162   0.055  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.789  -1.081  -0.716  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.321  -2.088  -0.688  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.108  -1.592   0.881  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.801   1.706  -1.113  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.434   1.835   0.698  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.929   1.032   0.079  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.480   2.142   0.066  1.00  0.00           H  
HETATM   17  H8  UNL     1       2.879   2.156   0.248  1.00  0.00           H  
HETATM   18  H9  UNL     1       2.987  -2.066   0.184  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.594  -2.113   0.003  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4
CONECT    3   13   14   15
CONECT    4    5    5    9
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   18
CONECT    9   19
END
Download

SMILES for HMDB0246412 (4-Dimethylaminopyridine)

CN(C)C1=CC=NC=C1
Download

INCHI for HMDB0246412 (4-Dimethylaminopyridine)

InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
4-DMAPMeSH
4-DimethylaminopyridineMeSH
Chemical FormulaC7H10N2
Average Molecular Weight122.171
Monoisotopic Molecular Weight122.08439833
IUPAC NameN,N-dimethylpyridin-4-amine
Traditional Name4-dimethylaminopyridine
CAS Registry NumberNot Available
SMILES
CN(C)C1=CC=NC=C1
InChI Identifier
InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3
InChI KeyVHYFNPMBLIVWCW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylarylamines
Alternative Parents
Substituents
  • Dialkylarylamine
  • Aminopyridine
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP1.36ALOGPS
logP0.86ChemAxon
logS0.63ALOGPS
pKa (Strongest Basic)8.78ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area16.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.33 m³·mol⁻¹ChemAxon
Polarizability13.59 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]+126.00230932474
DeepCCS[M-H]-123.01330932474
DeepCCS[M-2H]-159.76930932474
DeepCCS[M+Na]+134.89330932474
AllCCS[M+H]+123.532859911
AllCCS[M+H-H2O]+118.732859911
AllCCS[M+NH4]+128.132859911
AllCCS[M+Na]+129.432859911
AllCCS[M-H]-125.332859911
AllCCS[M+Na-2H]-127.532859911
AllCCS[M+HCOO]-129.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-DimethylaminopyridineCN(C)C1=CC=NC=C11721.1Standard polar33892256
4-DimethylaminopyridineCN(C)C1=CC=NC=C11207.0Standard non polar33892256
4-DimethylaminopyridineCN(C)C1=CC=NC=C11246.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Dimethylaminopyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9800000000-2dfbdbd512c001f94ffb2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Dimethylaminopyridine 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 - 4-Dimethylaminopyridine LC-ESI-QFT 8V, positive-QTOFsplash10-00di-0900000000-8f55626aef827e90a6532020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Dimethylaminopyridine LC-ESI-QFT 15V, positive-QTOFsplash10-00di-0900000000-1a1c321643f2645d59192020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Dimethylaminopyridine LC-ESI-QTOF 10V, positive-QTOFsplash10-00di-0900000000-8498339f781026648dfd2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Dimethylaminopyridine LC-ESI-QTOF 20V, positive-QTOFsplash10-00di-0900000000-0ed5bf6356ea73b89bf32020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Dimethylaminopyridine LC-ESI-QTOF 30V, positive-QTOFsplash10-00di-0900000000-cf6ade7eddcad27daab62020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Dimethylaminopyridine LC-ESI-QTOF 40V, positive-QTOFsplash10-00di-0900000000-2d848dcc16e453d5b9032020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Dimethylaminopyridine LC-ESI-QTOF 19V, positive-QTOFsplash10-00di-0900000000-1d38cf671e0451c2ae3c2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Dimethylaminopyridine QqQ 10V, positive-QTOFsplash10-00di-0900000000-d857f2eb7cbd044f86032020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Dimethylaminopyridine QqQ 12V, positive-QTOFsplash10-00di-0900000000-0313a98709a21b4799432020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Dimethylaminopyridine QqQ 14V, positive-QTOFsplash10-00di-1900000000-60f28386c8cf50b346ab2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Dimethylaminopyridine QqQ 16V, positive-QTOFsplash10-00di-1900000000-b8f7943fe21bbbb3db862020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Dimethylaminopyridine QqQ 18V, positive-QTOFsplash10-05i0-2900000000-b703b15af69106e20cbf2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Dimethylaminopyridine QqQ 20V, positive-QTOFsplash10-0adi-3900000000-171bf4969de9b1bab95b2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Dimethylaminopyridine QqQ 22V, positive-QTOFsplash10-0a6r-4900000000-6e7ab0b8ed94212f484a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Dimethylaminopyridine QqQ 24V, positive-QTOFsplash10-0a6r-5900000000-5e72fddbd0e0ed85a2702020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Dimethylaminopyridine QqQ 26V, positive-QTOFsplash10-0a6r-6900000000-f16f415e73308abee6952020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Dimethylaminopyridine QqQ 28V, positive-QTOFsplash10-0a6r-7900000000-7016dc6d86e61301adba2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Dimethylaminopyridine QqQ 30V, positive-QTOFsplash10-056r-9800000000-ea75b977bc8e9abcfb2b2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Dimethylaminopyridine QqQ 32V, positive-QTOFsplash10-056r-9600000000-20012dff1ad59829c5b82020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dimethylaminopyridine 10V, Positive-QTOFsplash10-00di-0900000000-65ca583c5b68262a0f862016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dimethylaminopyridine 20V, Positive-QTOFsplash10-00di-1900000000-c4555998fb5accd174c12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dimethylaminopyridine 40V, Positive-QTOFsplash10-0uka-9300000000-5832a69ea31e5ea7ed912016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dimethylaminopyridine 10V, Negative-QTOFsplash10-00di-0900000000-bf07defc5621881d5ade2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dimethylaminopyridine 20V, Negative-QTOFsplash10-00di-1900000000-20c09674617c1b026c7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dimethylaminopyridine 40V, Negative-QTOFsplash10-05i0-6900000000-ff9f8719b5d0cd80da8b2016-08-03Wishart 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 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 Compound14284
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 ]