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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:17:41 UTC

Update Date

2022-03-07 02:56:20 UTC

HMDB ID

HMDB0039755

Secondary Accession Numbers

HMDB39755

Metabolite Identification

Common Name

N-trans-Feruloyl-4-O-methyldopamine

Description

N-trans-Feruloyl-4-O-methyldopamine belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. N-trans-Feruloyl-4-O-methyldopamine has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make N-trans-feruloyl-4-O-methyldopamine a potential biomarker for the consumption of these foods. N-trans-Feruloyl-4-O-methyldopamine 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 N-trans-Feruloyl-4-O-methyldopamine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0039755
     RDKit          3D
N-trans-Feruloyl-4-O-methyldopamine
 46 47  0  0  0  0  0  0  0  0999 V2000
   -8.3165   -0.0383    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7665   -0.4880    0.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4315   -0.2253    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460    0.4653    1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3035    0.7479    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228    0.3306   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    0.6282   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -0.5081    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -0.3824   -0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988   -0.2887   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -0.3196   -2.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349   -0.1562   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -0.1124   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.0195   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    0.1134   -2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424    0.2379   -2.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676    0.2686   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4390    0.3910   -1.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7072   -0.0201    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487   -0.6856   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241209172D          

 25 26  0  0  0  0            999 V2000
   -3.9296    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7862    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039755

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)NCCC2=CC(O)=C(OC)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO5/c1-24-17-7-4-14(11-16(17)22)9-10-20-19(23)8-5-13-3-6-15(21)18(12-13)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5+

> <INCHI_KEY>
ACSWAJLDOHJFNA-VMPITWQZSA-N

> <FORMULA>
C19H21NO5

> <MOLECULAR_WEIGHT>
343.3737

> <EXACT_MASS>
343.141972787

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.144862114525154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enamide

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.6434808596666666

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.195769382825988

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.593627031692535

> <JCHEM_PKA_STRONGEST_BASIC>
1.2097668269743809

> <JCHEM_POLAR_SURFACE_AREA>
88.02

> <JCHEM_REFRACTIVITY>
96.03460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039755
     RDKit          3D
N-trans-Feruloyl-4-O-methyldopamine
 46 47  0  0  0  0  0  0  0  0999 V2000
   -8.3165   -0.0383    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7665   -0.4880    0.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4315   -0.2253    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460    0.4653    1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3035    0.7479    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228    0.3306   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    0.6282   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -0.5081    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -0.3824   -0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988   -0.2887   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -0.3196   -2.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349   -0.1562   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2870    0.0195   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    0.1134   -2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424    0.2379   -2.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676    0.2686   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4390    0.3910   -1.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115    0.1753    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    0.2099    1.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    0.1159    2.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 46  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.335  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.002  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.668  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.668   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.002   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.002   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.668   3.080   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.334   2.310   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -3.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -6.002  -3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.001   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.667   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.001   4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.667   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.001   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.334   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.668   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.334   3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.002   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.002   3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.335   2.310   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   13                                                       
CONECT   10    4                                                            
CONECT   11    3   12                                                       
CONECT   12   11                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13   16                                                       
CONECT   15   13                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   17                                                       
CONECT   23   20                                                            
CONECT   24   21   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0039755
HETATM    1  C1  UNL     1      -8.317  -0.038   1.943  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.767  -0.488   0.721  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.432  -0.225   0.440  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.646   0.465   1.339  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.304   0.748   1.094  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.723   0.331  -0.083  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.278   0.628  -0.360  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.473  -0.508   0.175  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.053  -0.382  -0.007  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.499  -0.289  -1.290  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.287  -0.320  -2.294  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.935  -0.156  -1.555  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.848  -0.112  -0.607  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.287   0.019  -0.850  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.857   0.113  -2.095  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.242   0.238  -2.258  1.00  0.00           C  
HETATM   17  C14 UNL     1       7.068   0.269  -1.158  1.00  0.00           C  
HETATM   18  O3  UNL     1       8.439   0.391  -1.298  1.00  0.00           O  
HETATM   19  C15 UNL     1       6.511   0.175   0.104  1.00  0.00           C  
HETATM   20  O4  UNL     1       7.373   0.210   1.184  1.00  0.00           O  
HETATM   21  C16 UNL     1       6.825   0.116   2.484  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.142   0.053   0.240  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.501  -0.361  -0.988  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.830  -0.634  -0.732  1.00  0.00           C  
HETATM   25  O5  UNL     1      -6.623  -1.334  -1.646  1.00  0.00           O  
HETATM   26  H1  UNL     1      -9.376  -0.280   2.033  1.00  0.00           H  
HETATM   27  H2  UNL     1      -8.248   1.088   1.995  1.00  0.00           H  
HETATM   28  H3  UNL     1      -7.700  -0.401   2.795  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.111   0.796   2.275  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.737   1.295   1.838  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.093   0.815  -1.413  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.981   1.568   0.188  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.775  -1.422  -0.418  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.765  -0.638   1.247  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.524  -0.367   0.877  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.246  -0.092  -2.581  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.469  -0.182   0.416  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.211   0.089  -2.959  1.00  0.00           H  
HETATM   39  H14 UNL     1       6.649   0.309  -3.267  1.00  0.00           H  
HETATM   40  H15 UNL     1       8.837   0.459  -2.226  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.953   0.804   2.626  1.00  0.00           H  
HETATM   42  H17 UNL     1       7.565   0.393   3.263  1.00  0.00           H  
HETATM   43  H18 UNL     1       6.464  -0.897   2.732  1.00  0.00           H  
HETATM   44  H19 UNL     1       4.707  -0.020   1.237  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.049  -0.686  -1.904  1.00  0.00           H  
HETATM   46  H21 UNL     1      -7.582  -1.540  -1.478  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   23
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35
CONECT   10   11   11   12
CONECT   12   13   13   36
CONECT   13   14   37
CONECT   14   15   15   22
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   17   18   19
CONECT   18   40
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   41   42   43
CONECT   22   44
CONECT   23   24   24   45
CONECT   24   25
CONECT   25   46
END

HMDB0039755
     RDKit          3D
N-trans-Feruloyl-4-O-methyldopamine
 46 47  0  0  0  0  0  0  0  0999 V2000
   -8.3165   -0.0383    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7665   -0.4880    0.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4315   -0.2253    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460    0.4653    1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3035    0.7479    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228    0.3306   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    0.6282   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -0.5081    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -0.3824   -0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988   -0.2887   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -0.3196   -2.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349   -0.1562   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -0.1124   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.0195   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    0.1134   -2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424    0.2379   -2.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676    0.2686   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4390    0.3910   -1.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115    0.1753    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    0.2099    1.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    0.1159    2.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    0.0531    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5012   -0.3607   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8304   -0.6340   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6227   -1.3343   -1.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3758   -0.2797    2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2485    1.0880    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6995   -0.4005    2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1114    0.7961    2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370    1.2946    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930    0.8146   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807    1.5679    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -1.4218   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -0.6384    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -0.3667    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.0924   -2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693   -0.1819    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    0.0894   -2.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491    0.3092   -3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8368    0.4587   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530    0.8042    2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650    0.3931    3.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4639   -0.8968    2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072   -0.0201    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487   -0.6856   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5821   -1.5401   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 22 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₁NO₅

Average Molecular Weight

343.3737

Monoisotopic Molecular Weight

343.141972787

IUPAC Name

(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enamide

Traditional Name

(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enamide

CAS Registry Number

78510-20-0

SMILES

COC1=CC(\C=C\C(=O)NCCC2=CC(O)=C(OC)C=C2)=CC=C1O

InChI Identifier

InChI=1S/C19H21NO5/c1-24-17-7-4-14(11-16(17)22)9-10-20-19(23)8-5-13-3-6-15(21)18(12-13)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5+

InChI Key

ACSWAJLDOHJFNA-VMPITWQZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Cinnamic acid amide
Hydroxycinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:67378 )
monomethoxybenzene (CHEBI:67378 )
cinnamamides (CHEBI:67378 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039755)
Cytoplasm (HMDB: HMDB0039755)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039755)

Source

Exogenous

Food

Food (HMDB: HMDB0039755)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0039755)
Poaceae (HMDB: HMDB0039755)

Not Available

Nutrient (HMDB: HMDB0039755)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	2.38	ALOGPS
logP	2.64	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.59	ChemAxon
pKa (Strongest Basic)	1.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.02 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.03 m³·mol⁻¹	ChemAxon
Polarizability	37.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.911	30932474
DeepCCS	[M-H]-	177.521	30932474
DeepCCS	[M-2H]-	211.845	30932474
DeepCCS	[M+Na]+	187.735	30932474
AllCCS	[M+H]+	183.4	32859911
AllCCS	[M+H-H2O]+	180.3	32859911
AllCCS	[M+NH4]+	186.3	32859911
AllCCS	[M+Na]+	187.1	32859911
AllCCS	[M-H]-	184.7	32859911
AllCCS	[M+Na-2H]-	184.7	32859911
AllCCS	[M+HCOO]-	184.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-trans-Feruloyl-4-O-methyldopamine	COC1=CC(\C=C\C(=O)NCCC2=CC(O)=C(OC)C=C2)=CC=C1O	4982.6	Standard polar	33892256
N-trans-Feruloyl-4-O-methyldopamine	COC1=CC(\C=C\C(=O)NCCC2=CC(O)=C(OC)C=C2)=CC=C1O	3252.7	Standard non polar	33892256
N-trans-Feruloyl-4-O-methyldopamine	COC1=CC(\C=C\C(=O)NCCC2=CC(O)=C(OC)C=C2)=CC=C1O	3442.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-trans-Feruloyl-4-O-methyldopamine,1TMS,isomer #1	COC1=CC(/C=C/C(=O)NCCC2=CC=C(OC)C(O[Si](C)(C)C)=C2)=CC=C1O	3420.1	Semi standard non polar	33892256
N-trans-Feruloyl-4-O-methyldopamine,1TMS,isomer #2	COC1=CC=C(CCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)C=C1O	3435.0	Semi standard non polar	33892256
N-trans-Feruloyl-4-O-methyldopamine,1TMS,isomer #3	COC1=CC=C(CCN(C(=O)/C=C/C2=CC=C(O)C(OC)=C2)[Si](C)(C)C)C=C1O	3361.5	Semi standard non polar	33892256
N-trans-Feruloyl-4-O-methyldopamine,2TMS,isomer #1	COC1=CC(/C=C/C(=O)NCCC2=CC=C(OC)C(O[Si](C)(C)C)=C2)=CC=C1O[Si](C)(C)C	3458.1	Semi standard non polar	33892256
N-trans-Feruloyl-4-O-methyldopamine,2TMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCC2=CC=C(OC)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	3305.9	Semi standard non polar	33892256
N-trans-Feruloyl-4-O-methyldopamine,2TMS,isomer #3	COC1=CC=C(CCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)C=C1O	3345.4	Semi standard non polar	33892256
N-trans-Feruloyl-4-O-methyldopamine,3TMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCC2=CC=C(OC)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3332.6	Semi standard non polar	33892256
N-trans-Feruloyl-4-O-methyldopamine,3TMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCC2=CC=C(OC)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3071.2	Standard non polar	33892256
N-trans-Feruloyl-4-O-methyldopamine,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NCCC2=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	3693.4	Semi standard non polar	33892256
N-trans-Feruloyl-4-O-methyldopamine,1TBDMS,isomer #2	COC1=CC=C(CCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)C=C1O	3716.6	Semi standard non polar	33892256
N-trans-Feruloyl-4-O-methyldopamine,1TBDMS,isomer #3	COC1=CC=C(CCN(C(=O)/C=C/C2=CC=C(O)C(OC)=C2)[Si](C)(C)C(C)(C)C)C=C1O	3605.3	Semi standard non polar	33892256
N-trans-Feruloyl-4-O-methyldopamine,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NCCC2=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3957.0	Semi standard non polar	33892256
N-trans-Feruloyl-4-O-methyldopamine,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCC2=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	3806.9	Semi standard non polar	33892256
N-trans-Feruloyl-4-O-methyldopamine,2TBDMS,isomer #3	COC1=CC=C(CCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)[Si](C)(C)C(C)(C)C)C=C1O	3842.2	Semi standard non polar	33892256
N-trans-Feruloyl-4-O-methyldopamine,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCC2=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4019.3	Semi standard non polar	33892256
N-trans-Feruloyl-4-O-methyldopamine,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCC2=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3652.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-trans-Feruloyl-4-O-methyldopamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kdj-0922000000-5d0f5d04c37abd06a0b8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-trans-Feruloyl-4-O-methyldopamine GC-MS (2 TMS) - 70eV, Positive	splash10-00di-2070900000-fb10280b8c26eb66e1d8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-trans-Feruloyl-4-O-methyldopamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyl-4-O-methyldopamine 10V, Positive-QTOF	splash10-014l-0903000000-f53af67ba1989d0bbf38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyl-4-O-methyldopamine 20V, Positive-QTOF	splash10-014j-0900000000-e7a11234b6c6a8538924	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyl-4-O-methyldopamine 40V, Positive-QTOF	splash10-0gi4-2900000000-a90acac9719ae967def0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyl-4-O-methyldopamine 10V, Negative-QTOF	splash10-0006-0309000000-b5b82a69ed51f51a810b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyl-4-O-methyldopamine 20V, Negative-QTOF	splash10-0006-0915000000-d08280ab3e70daf3b0d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyl-4-O-methyldopamine 40V, Negative-QTOF	splash10-0006-2900000000-abd96e6d8acc80c426fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyl-4-O-methyldopamine 10V, Positive-QTOF	splash10-0006-0209000000-a372e94dd5733c21adcb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyl-4-O-methyldopamine 20V, Positive-QTOF	splash10-0udl-0914000000-f5bf5d0dec0b8c136444	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyl-4-O-methyldopamine 40V, Positive-QTOF	splash10-0uka-1920000000-85284c736ec11bb6a9ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyl-4-O-methyldopamine 10V, Negative-QTOF	splash10-0006-0009000000-76cabea5a8acbef10e7d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyl-4-O-methyldopamine 20V, Negative-QTOF	splash10-000f-0925000000-da8ba4989a303a49cf5b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyl-4-O-methyldopamine 40V, Negative-QTOF	splash10-00ec-0931000000-ed6fde32e8028837aafc	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019403

KNApSAcK ID

Not Available

Chemspider ID

30777365

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14412557

PDB ID

Not Available

ChEBI ID

67378

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N-trans-Feruloyl-4-O-methyldopamine (HMDB0039755)

MOL for HMDB0039755 (N-trans-Feruloyl-4-O-methyldopamine)

3D MOL for HMDB0039755 (N-trans-Feruloyl-4-O-methyldopamine)

3D SDF for HMDB0039755 (N-trans-Feruloyl-4-O-methyldopamine)

3D-SDF for HMDB0039755 (N-trans-Feruloyl-4-O-methyldopamine)

PDB for HMDB0039755 (N-trans-Feruloyl-4-O-methyldopamine)

3D PDB for HMDB0039755 (N-trans-Feruloyl-4-O-methyldopamine)

SMILES for HMDB0039755 (N-trans-Feruloyl-4-O-methyldopamine)

INCHI for HMDB0039755 (N-trans-Feruloyl-4-O-methyldopamine)

Structure for HMDB0039755 (N-trans-Feruloyl-4-O-methyldopamine)

3D Structure for HMDB0039755 (N-trans-Feruloyl-4-O-methyldopamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra