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Showing metabocard for 4-(Dimethylamino)benzaldehyde (HMDB0246303)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:19:55 UTC
Update Date2021-09-26 22:55:18 UTC
HMDB IDHMDB0246303
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-(Dimethylamino)benzaldehyde
Description4-(Dimethylamino)benzaldehyde, also known as 4-dimethylaminobenzenecarbonal or 4-formyl-N,N-dimethylanilin, belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Based on a literature review a significant number of articles have been published on 4-(Dimethylamino)benzaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(dimethylamino)benzaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(Dimethylamino)benzaldehyde 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 HMDB0246303 (4-(Dimethylamino)benzaldehyde)


  Mrv1572004191602312D          

 11 11  0  0  0  0            999 V2000
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
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3D MOL for HMDB0246303 (4-(Dimethylamino)benzaldehyde)

HMDB0246303
     RDKit          3D
4-(Dimethylamino)benzaldehyde
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.5543   -1.0522    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    0.1637    0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    1.4192    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648    0.0403    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849   -0.2090   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -0.3126   -1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -0.1805   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -0.2920   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -0.4955   -1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    0.0675    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    0.1733    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523   -1.0405    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1148   -1.1615   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -1.9516    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    2.1371   -0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129    1.9064    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380    1.2645   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -0.3178   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -0.5109   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841   -0.1948    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    0.1768    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147    0.3700    2.0616 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
  7 10  1  0
 10 11  2  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
M  END
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3D SDF for HMDB0246303 (4-(Dimethylamino)benzaldehyde)


  Mrv1572004191602312D          

 11 11  0  0  0  0            999 V2000
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246303

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3

> <INCHI_KEY>
BGNGWHSBYQYVRX-UHFFFAOYSA-N

> <FORMULA>
C9H11NO

> <MOLECULAR_WEIGHT>
149.193

> <EXACT_MASS>
149.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.60084499821722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(dimethylamino)benzaldehyde

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.7937920193333337

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.478376276106344

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
47.070600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
para-dimethylaminobenzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246303 (4-(Dimethylamino)benzaldehyde)

HMDB0246303
     RDKit          3D
4-(Dimethylamino)benzaldehyde
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.5543   -1.0522    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    0.1637    0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    1.4192    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648    0.0403    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849   -0.2090   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -0.3126   -1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -0.1805   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -0.2920   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -0.4955   -1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    0.0675    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    0.1733    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523   -1.0405    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1148   -1.1615   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -1.9516    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    2.1371   -0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129    1.9064    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380    1.2645   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -0.3178   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -0.5109   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841   -0.1948    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    0.1768    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147    0.3700    2.0616 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
  7 10  1  0
 10 11  2  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
M  END
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PDB for HMDB0246303 (4-(Dimethylamino)benzaldehyde)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    5    8                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    8   11                                                       
CONECT    8    3    4    7                                                  
CONECT    9    5    6   10                                                  
CONECT   10    1    2    9                                                  
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0246303 (4-(Dimethylamino)benzaldehyde)

COMPND    HMDB0246303
HETATM    1  C1  UNL     1      -2.554  -1.052   0.220  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.781   0.164   0.082  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.479   1.419   0.031  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.365   0.040   0.007  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.285  -0.209  -1.187  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.657  -0.313  -1.205  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.439  -0.180  -0.082  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.908  -0.292  -0.142  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.453  -0.495  -1.227  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.778   0.067   1.102  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.409   0.173   1.136  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.252  -1.041   1.063  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.115  -1.161  -0.734  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.898  -1.952   0.279  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.044   2.137  -0.700  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.513   1.906   1.042  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.538   1.265  -0.265  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.307  -0.318  -2.082  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.180  -0.511  -2.153  1.00  0.00           H  
HETATM   20  H9  UNL     1       4.484  -0.195   0.750  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.367   0.177   2.001  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.115   0.370   2.062  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4
CONECT    3   15   16   17
CONECT    4    5    5   11
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8   10
CONECT    8    9    9   20
CONECT   10   11   11   21
CONECT   11   22
END
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SMILES for HMDB0246303 (4-(Dimethylamino)benzaldehyde)

CN(C)C1=CC=C(C=O)C=C1
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INCHI for HMDB0246303 (4-(Dimethylamino)benzaldehyde)

InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-DimethylaminobenzaldehydeChEBI
4-DimethylaminobenzenecarbonalChEBI
4-Formyl-N,N-dimethylanilinChEBI
4-N,N-DimethylaminobenzaldehydeChEBI
Ehrlich's reagentChEBI
N,N-Dimethyl-4-aminobenzaldehydeChEBI
N,N-Dimethyl-4-formylanilineChEBI
N,N-Dimethyl-p-aminobenzaldehydeChEBI
p-(Dimethylamino)benzaldehydeChEBI
p-(N,N-Dimethylamino)benzaldehydeChEBI
p-DABChEBI
p-DimethylaminobenzaldehydeChEBI
p-Formyl-N,N-dimethylanilineChEBI
p-FormyldimethylanilineChEBI
Para-dimethylaminobenzaldehydeChEBI
4-(Dimethylamino)benzaldehyde, hydrochlorideHMDB
p-Dimethylaminobenzaldehyde hydrochlorideHMDB
Chemical FormulaC9H11NO
Average Molecular Weight149.193
Monoisotopic Molecular Weight149.084063978
IUPAC Name4-(dimethylamino)benzaldehyde
Traditional Namepara-dimethylaminobenzaldehyde
CAS Registry NumberNot Available
SMILES
CN(C)C1=CC=C(C=O)C=C1
InChI Identifier
InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3
InChI KeyBGNGWHSBYQYVRX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Benzaldehyde
  • Benzoyl
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Aryl-aldehyde
  • Tertiary amine
  • Organic oxide
  • Aldehyde
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP1.8ALOGPS
logP1.79ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)3.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.07 m³·mol⁻¹ChemAxon
Polarizability16.6 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]+133.93430932474
DeepCCS[M-H]-130.10730932474
DeepCCS[M-2H]-167.76330932474
DeepCCS[M+Na]+143.30130932474
AllCCS[M+H]+135.032859911
AllCCS[M+H-H2O]+130.732859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.132859911
AllCCS[M-H]-132.232859911
AllCCS[M+Na-2H]-133.932859911
AllCCS[M+HCOO]-135.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.3635 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.94 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1441.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid400.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid141.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid235.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid55.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid397.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid529.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)129.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1102.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid287.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1171.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid314.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid350.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate529.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA395.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water108.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(Dimethylamino)benzaldehydeCN(C)C1=CC=C(C=O)C=C12198.4Standard polar33892256
4-(Dimethylamino)benzaldehydeCN(C)C1=CC=C(C=O)C=C11493.7Standard non polar33892256
4-(Dimethylamino)benzaldehydeCN(C)C1=CC=C(C=O)C=C11571.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Dimethylamino)benzaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-3900000000-bfe9c8bc0d811331689f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Dimethylamino)benzaldehyde 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-(Dimethylamino)benzaldehyde 90V, Positive-QTOFsplash10-05fr-0900000000-6c82e559c06eabb86b452021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-(Dimethylamino)benzaldehyde 75V, Positive-QTOFsplash10-05fr-0900000000-1a753f1830570e2b93e42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-(Dimethylamino)benzaldehyde 15V, Positive-QTOFsplash10-0udi-0900000000-ce7287b839264f07e6a82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-(Dimethylamino)benzaldehyde 30V, Positive-QTOFsplash10-0udi-0900000000-3bbd38bb97d0302542e62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-(Dimethylamino)benzaldehyde 60V, Positive-QTOFsplash10-00di-0900000000-19d48ae81f25cd816b892021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-(Dimethylamino)benzaldehyde 45V, Positive-QTOFsplash10-0uk9-0900000000-53ed243f764023bd708e2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)benzaldehyde 10V, Positive-QTOFsplash10-0udi-0900000000-fe1a1f836b13fd9ad09c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)benzaldehyde 20V, Positive-QTOFsplash10-0udi-0900000000-ec8aa2d27a9ba62641422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)benzaldehyde 40V, Positive-QTOFsplash10-0pdl-9800000000-04c04e1104e036cd70ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)benzaldehyde 10V, Negative-QTOFsplash10-0002-0900000000-11d1dbaf2f08ee4ee3572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)benzaldehyde 20V, Negative-QTOFsplash10-0002-0900000000-f764cffb074275ade1742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)benzaldehyde 40V, Negative-QTOFsplash10-0532-3900000000-4c62fe799d8f662a7f242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)benzaldehyde 10V, Positive-QTOFsplash10-0udi-0900000000-c0e8ec94df67f4a884ea2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)benzaldehyde 20V, Positive-QTOFsplash10-0uk9-0900000000-0d3a0bb0a4cbd7322cea2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)benzaldehyde 40V, Positive-QTOFsplash10-0002-8900000000-3150e472975158dfaa782021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)benzaldehyde 10V, Negative-QTOFsplash10-0002-0900000000-501cee3100f52e247e052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)benzaldehyde 20V, Negative-QTOFsplash10-0002-0900000000-318ae443ef0536225a4d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Dimethylamino)benzaldehyde 40V, Negative-QTOFsplash10-0f6x-9400000000-4c4f8c47e522e3fb08e22021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID7199
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPara-Dimethylaminobenzaldehyde
METLIN IDNot Available
PubChem Compound7479
PDB IDNot Available
ChEBI ID91114
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1197141
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 ]