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Showing metabocard for 4-Dimethylaminocinnamaldehyde (HMDB0247143)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:09:22 UTC
Update Date2021-09-26 22:56:38 UTC
HMDB IDHMDB0247143
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Dimethylaminocinnamaldehyde
Description3-[4-(dimethylamino)phenyl]prop-2-enal belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. Based on a literature review very few articles have been published on 3-[4-(dimethylamino)phenyl]prop-2-enal. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-dimethylaminocinnamaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Dimethylaminocinnamaldehyde 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 HMDB0247143 (4-Dimethylaminocinnamaldehyde)


  Mrv1652309112102092D          

 13 13  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
    0.7145    2.0625    0.0000 N   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
    0.7145    1.2375    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
    1.4289   -0.0000    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
    0.0000    0.0000    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
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  7  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
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3D MOL for HMDB0247143 (4-Dimethylaminocinnamaldehyde)

HMDB0247143
     RDKit          3D
4-Dimethylaminocinnamaldehyde
 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.5387    0.8465   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857   -0.2968   -0.3142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995   -1.6153   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -0.2217   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -1.3267   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -1.3129   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -0.0632    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.0519    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    1.0648    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    0.9879    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904   -0.1123    0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384    1.0891    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234    0.9918   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870    1.0949    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    1.7524   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946    0.6518   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -2.1094   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3854   -1.5743   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   -2.2128    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -2.3059   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -2.1996   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -0.9816    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713    2.0268    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631    1.8941    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    2.0696    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    1.9147   -0.0842 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  3
  9 10  1  0
 10 11  2  0
  7 12  1  0
 12 13  2  0
 13  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
M  END
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3D SDF for HMDB0247143 (4-Dimethylaminocinnamaldehyde)


  Mrv1652309112102092D          

 13 13  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
    0.7145    2.0625    0.0000 N   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
    0.7145    1.2375    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
    1.4289   -0.0000    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
    0.0000    0.0000    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
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  7  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247143

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO/c1-12(2)11-7-5-10(6-8-11)4-3-9-13/h3-9H,1-2H3

> <INCHI_KEY>
RUKJCCIJLIMGEP-UHFFFAOYSA-N

> <FORMULA>
C11H13NO

> <MOLECULAR_WEIGHT>
175.231

> <EXACT_MASS>
175.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.206189122250755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-(dimethylamino)phenyl]prop-2-enal

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.085513866333333

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.7448335110852415

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
56.5631

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dmaca reagent

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0247143 (4-Dimethylaminocinnamaldehyde)

HMDB0247143
     RDKit          3D
4-Dimethylaminocinnamaldehyde
 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.5387    0.8465   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857   -0.2968   -0.3142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995   -1.6153   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -0.2217   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -1.3267   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -1.3129   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -0.0632    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.0519    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    1.0648    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    0.9879    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904   -0.1123    0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384    1.0891    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234    0.9918   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870    1.0949    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    1.7524   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946    0.6518   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -2.1094   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3854   -1.5743   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   -2.2128    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -2.3059   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -2.1996   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -0.9816    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713    2.0268    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631    1.8941    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    2.0696    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    1.9147   -0.0842 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  3
  9 10  1  0
 10 11  2  0
  7 12  1  0
 12 13  2  0
 13  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
M  END
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PDB for HMDB0247143 (4-Dimethylaminocinnamaldehyde)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0247143 (4-Dimethylaminocinnamaldehyde)

COMPND    HMDB0247143
HETATM    1  C1  UNL     1      -3.539   0.847  -0.327  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.686  -0.297  -0.314  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.300  -1.615  -0.427  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.263  -0.222  -0.197  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.473  -1.327  -0.188  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.894  -1.313  -0.078  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.516  -0.063   0.034  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.960  -0.052   0.150  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.635   1.065   0.260  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.096   0.988   0.373  1.00  0.00           C  
HETATM   11  O1  UNL     1       5.690  -0.112   0.366  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.738   1.089   0.029  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.623   0.992  -0.085  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.787   1.095   0.726  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.092   1.752  -0.780  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.495   0.652  -0.857  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.887  -2.109  -1.329  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.385  -1.574  -0.384  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.927  -2.213   0.453  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.949  -2.306  -0.275  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.507  -2.200  -0.073  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.492  -0.982   0.146  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.171   2.027   0.270  1.00  0.00           H  
HETATM   24  H11 UNL     1       5.663   1.894   0.463  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.224   2.070   0.116  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.183   1.915  -0.084  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4
CONECT    3   17   18   19
CONECT    4    5    5   13
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   12
CONECT    8    9    9   22
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   12   13   13   25
CONECT   13   26
END
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SMILES for HMDB0247143 (4-Dimethylaminocinnamaldehyde)

CN(C)C1=CC=C(C=CC=O)C=C1
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INCHI for HMDB0247143 (4-Dimethylaminocinnamaldehyde)

InChI=1S/C11H13NO/c1-12(2)11-7-5-10(6-8-11)4-3-9-13/h3-9H,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H13NO
Average Molecular Weight175.231
Monoisotopic Molecular Weight175.099714043
IUPAC Name3-[4-(dimethylamino)phenyl]prop-2-enal
Traditional Namedmaca reagent
CAS Registry NumberNot Available
SMILES
CN(C)C1=CC=C(C=CC=O)C=C1
InChI Identifier
InChI=1S/C11H13NO/c1-12(2)11-7-5-10(6-8-11)4-3-9-13/h3-9H,1-2H3
InChI KeyRUKJCCIJLIMGEP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamaldehydes
Sub ClassNot Available
Direct ParentCinnamaldehydes
Alternative Parents
Substituents
  • Cinnamaldehyde
  • Styrene
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Benzenoid
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Tertiary amine
  • Amine
  • Aldehyde
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP2.59ALOGPS
logP2.09ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)4.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.56 m³·mol⁻¹ChemAxon
Polarizability20.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+138.3230932474
DeepCCS[M-H]-135.43530932474
DeepCCS[M-2H]-171.64930932474
DeepCCS[M+Na]+147.05530932474
AllCCS[M+H]+140.332859911
AllCCS[M+H-H2O]+136.132859911
AllCCS[M+NH4]+144.132859911
AllCCS[M+Na]+145.232859911
AllCCS[M-H]-141.832859911
AllCCS[M+Na-2H]-142.832859911
AllCCS[M+HCOO]-144.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-DimethylaminocinnamaldehydeCN(C)C1=CC=C(C=CC=O)C=C12543.5Standard polar33892256
4-DimethylaminocinnamaldehydeCN(C)C1=CC=C(C=CC=O)C=C11681.4Standard non polar33892256
4-DimethylaminocinnamaldehydeCN(C)C1=CC=C(C=CC=O)C=C11895.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Dimethylaminocinnamaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-01yk-0900000000-41d5053ed94ba05ad6202021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Dimethylaminocinnamaldehyde 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 - 4-Dimethylaminocinnamaldehyde 10V, Positive-QTOFsplash10-004i-0900000000-7fa06ca43719b088268a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dimethylaminocinnamaldehyde 20V, Positive-QTOFsplash10-0059-0900000000-432676764c30719387732021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dimethylaminocinnamaldehyde 40V, Positive-QTOFsplash10-00b9-8900000000-c8970624f67030d5db612021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dimethylaminocinnamaldehyde 10V, Negative-QTOFsplash10-00di-0900000000-9633ca7cfa77da9fc8c02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dimethylaminocinnamaldehyde 20V, Negative-QTOFsplash10-006t-0900000000-9fe4dbef224dc460d3b42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dimethylaminocinnamaldehyde 40V, Negative-QTOFsplash10-001l-5900000000-f98d2de8caa34e175d602021-10-12Wishart 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 ID83262
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92224
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 ]