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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:07:09 UTC

Update Date

2022-03-07 02:57:01 UTC

HMDB ID

HMDB0041432

Secondary Accession Numbers

HMDB41432

Metabolite Identification

Common Name

4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin

Description

4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin belongs to the class of organic compounds known as n-acylserotonins. These are aromatic heterocyclic compounds containing a serotonin, in which the amine group is acylated. 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin has been detected, but not quantified in, fats and oils and herbs and spices. This could make 4-[N-(p-coumaroyl)serotonin-4''-yl]-N-feruloylserotonin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin.

Structure

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


  Mrv0541 02241218342D          

 50 55  0  0  0  0            999 V2000
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 49 50  1  0  0  0  0
M  END

HMDB0041432
     RDKit          3D
4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin
 86 91  0  0  0  0  0  0  0  0999 V2000
  -10.6096   -1.3717    1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241218342D          

 50 55  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0041432

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)NCCC2=CNC3=C2C(=C(O)C=C3)C2=C(O)C=CC3=C2C(CCNC(=O)\C=C\C2=CC=C(O)C=C2)=CN3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H36N4O7/c1-50-33-20-24(4-11-30(33)45)6-15-35(49)41-19-17-26-22-43-29-10-13-32(47)39(37(26)29)38-31(46)12-9-28-36(38)25(21-42-28)16-18-40-34(48)14-5-23-2-7-27(44)8-3-23/h2-15,20-22,42-47H,16-19H2,1H3,(H,40,48)(H,41,49)/b14-5+,15-6+

> <INCHI_KEY>
ZPNFTINOYMQICL-PWSZKDBUSA-N

> <FORMULA>
C39H36N4O7

> <MOLECULAR_WEIGHT>
672.7257

> <EXACT_MASS>
672.258399526

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
69.78903292571484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-{2-[5-hydroxy-4-(5-hydroxy-3-{2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]ethyl}-1H-indol-4-yl)-1H-indol-3-yl]ethyl}prop-2-enamide

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
5.6314790483333335

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.201997294808328

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.629726656903548

> <JCHEM_PKA_STRONGEST_BASIC>
1.51122983246787

> <JCHEM_POLAR_SURFACE_AREA>
179.92999999999998

> <JCHEM_REFRACTIVITY>
193.9308

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-{2-[5-hydroxy-4-(5-hydroxy-3-{2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]ethyl}-1H-indol-4-yl)-1H-indol-3-yl]ethyl}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041432
     RDKit          3D
4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin
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 32 75  1  0
 33 76  1  0
 36 77  1  0
 37 78  1  0
 39 79  1  0
 40 80  1  0
 42 81  1  0
 43 82  1  0
 44 83  1  0
 47 84  1  0
 48 85  1  0
 50 86  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       1.226   4.675   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.993   5.902   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.379   7.282   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.452  10.963   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.219  12.343   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.452  13.723   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.918  13.723   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.154  12.343   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.918  10.963   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.154   9.736   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.379   9.889   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.147   8.510   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.680   8.510   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.226  -1.917   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.992  -3.144   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.379  -4.524   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.153  -9.583   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.920 -10.963   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.153 -12.190   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.920 -13.570   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.219  14.950   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.606  -0.537   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.992   0.842   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.525   1.303   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.833   2.836   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.452   3.602   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -2.452   5.136   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -1.072   5.596   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.307   4.369   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.072   3.143   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.766   1.609   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.767   1.149   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.073  -0.384   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.307  -1.764   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.226  -2.989   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       2.606  -2.377   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       2.606  -0.996   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.833  -0.076   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.527   1.303   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.993   1.915   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.453   3.295   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.833  -5.749   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.298  -5.749   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.379  -6.976   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.145  -8.356   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.379  -9.583   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.145 -10.963   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.379 -12.343   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.145 -13.570   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.379 -14.950   0.000  0.00  0.00           C+0
CONECT    1    2   29                                                       
CONECT    2    1    3                                                       
CONECT    3    2   12                                                       
CONECT    4    5    9                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    3   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15   34                                                       
CONECT   15   14   16                                                       
CONECT   16   15   43                                                       
CONECT   17   18   46                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   48                                                  
CONECT   20   19                                                            
CONECT   21    6                                                            
CONECT   22   23                                                            
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29    1   28   30                                                  
CONECT   30   26   29   31                                                  
CONECT   31   23   30   32                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34   37                                                  
CONECT   34   14   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   33   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   32   39   41                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   16   42   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   17   45   47                                                  
CONECT   47   46   48                                                       
CONECT   48   19   47   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

COMPND    HMDB0041432
HETATM    1  C1  UNL     1     -10.610  -1.372   1.276  1.00  0.00           C  
HETATM    2  O1  UNL     1     -10.474  -0.452   2.334  1.00  0.00           O  
HETATM    3  C2  UNL     1      -9.240   0.070   2.681  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.056  -0.255   2.037  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.827   0.254   2.369  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.594  -0.096   1.646  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.553  -0.899   0.611  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.371  -1.284  -0.146  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.557  -2.079  -1.136  1.00  0.00           O  
HETATM   10  N1  UNL     1      -3.053  -0.862   0.110  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.988  -1.334  -0.788  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.118  -0.817  -2.184  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.990   0.634  -2.360  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.997   1.600  -2.255  1.00  0.00           C  
HETATM   15  N2  UNL     1      -2.502   2.817  -2.415  1.00  0.00           N  
HETATM   16  C12 UNL     1      -1.161   2.755  -2.634  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.233   3.741  -2.894  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.073   3.370  -3.137  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.449   2.054  -3.122  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.781   1.634  -3.375  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.480   1.101  -2.851  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.866  -0.301  -2.918  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.730  -0.932  -4.136  1.00  0.00           C  
HETATM   24  O4  UNL     1       0.233  -0.216  -5.261  1.00  0.00           O  
HETATM   25  C19 UNL     1       1.074  -2.247  -4.260  1.00  0.00           C  
HETATM   26  C20 UNL     1       1.554  -2.958  -3.187  1.00  0.00           C  
HETATM   27  C21 UNL     1       1.680  -2.295  -1.975  1.00  0.00           C  
HETATM   28  N3  UNL     1       2.094  -2.731  -0.773  1.00  0.00           N  
HETATM   29  C22 UNL     1       2.041  -1.765   0.128  1.00  0.00           C  
HETATM   30  C23 UNL     1       1.567  -0.588  -0.474  1.00  0.00           C  
HETATM   31  C24 UNL     1       1.432   0.706   0.189  1.00  0.00           C  
HETATM   32  C25 UNL     1       2.656   1.592   0.111  1.00  0.00           C  
HETATM   33  N4  UNL     1       3.828   0.961   0.662  1.00  0.00           N  
HETATM   34  C26 UNL     1       5.079   1.622   0.681  1.00  0.00           C  
HETATM   35  O5  UNL     1       5.256   2.767   0.251  1.00  0.00           O  
HETATM   36  C27 UNL     1       6.247   0.912   1.239  1.00  0.00           C  
HETATM   37  C28 UNL     1       7.451   1.410   1.317  1.00  0.00           C  
HETATM   38  C29 UNL     1       8.625   0.750   1.853  1.00  0.00           C  
HETATM   39  C30 UNL     1       8.575  -0.526   2.354  1.00  0.00           C  
HETATM   40  C31 UNL     1       9.728  -1.155   2.849  1.00  0.00           C  
HETATM   41  C32 UNL     1      10.944  -0.509   2.847  1.00  0.00           C  
HETATM   42  O6  UNL     1      12.078  -1.162   3.346  1.00  0.00           O  
HETATM   43  C33 UNL     1      10.985   0.772   2.343  1.00  0.00           C  
HETATM   44  C34 UNL     1       9.845   1.410   1.847  1.00  0.00           C  
HETATM   45  C35 UNL     1       1.337  -0.943  -1.817  1.00  0.00           C  
HETATM   46  C36 UNL     1      -0.839   1.394  -2.600  1.00  0.00           C  
HETATM   47  C37 UNL     1      -6.779   1.157   3.430  1.00  0.00           C  
HETATM   48  C38 UNL     1      -7.963   1.503   4.100  1.00  0.00           C  
HETATM   49  C39 UNL     1      -9.165   0.969   3.729  1.00  0.00           C  
HETATM   50  O7  UNL     1     -10.355   1.311   4.393  1.00  0.00           O  
HETATM   51  H1  UNL     1     -11.661  -1.762   1.247  1.00  0.00           H  
HETATM   52  H2  UNL     1      -9.890  -2.210   1.460  1.00  0.00           H  
HETATM   53  H3  UNL     1     -10.351  -0.940   0.306  1.00  0.00           H  
HETATM   54  H4  UNL     1      -8.169  -0.969   1.219  1.00  0.00           H  
HETATM   55  H5  UNL     1      -4.640   0.328   1.967  1.00  0.00           H  
HETATM   56  H6  UNL     1      -6.508  -1.325   0.287  1.00  0.00           H  
HETATM   57  H7  UNL     1      -2.877  -0.234   0.922  1.00  0.00           H  
HETATM   58  H8  UNL     1      -1.083  -1.169  -0.253  1.00  0.00           H  
HETATM   59  H9  UNL     1      -2.150  -2.455  -0.809  1.00  0.00           H  
HETATM   60  H10 UNL     1      -1.704  -1.468  -2.951  1.00  0.00           H  
HETATM   61  H11 UNL     1      -3.225  -0.983  -2.423  1.00  0.00           H  
HETATM   62  H12 UNL     1      -4.040   1.338  -2.066  1.00  0.00           H  
HETATM   63  H13 UNL     1      -3.048   3.709  -2.381  1.00  0.00           H  
HETATM   64  H14 UNL     1      -0.575   4.763  -2.897  1.00  0.00           H  
HETATM   65  H15 UNL     1       1.815   4.145  -3.342  1.00  0.00           H  
HETATM   66  H16 UNL     1       3.509   2.268  -3.572  1.00  0.00           H  
HETATM   67  H17 UNL     1      -0.019   0.753  -5.149  1.00  0.00           H  
HETATM   68  H18 UNL     1       0.947  -2.705  -5.252  1.00  0.00           H  
HETATM   69  H19 UNL     1       1.830  -4.000  -3.270  1.00  0.00           H  
HETATM   70  H20 UNL     1       2.417  -3.702  -0.567  1.00  0.00           H  
HETATM   71  H21 UNL     1       2.286  -1.771   1.188  1.00  0.00           H  
HETATM   72  H22 UNL     1       0.611   1.363  -0.210  1.00  0.00           H  
HETATM   73  H23 UNL     1       1.290   0.586   1.304  1.00  0.00           H  
HETATM   74  H24 UNL     1       2.456   2.465   0.837  1.00  0.00           H  
HETATM   75  H25 UNL     1       2.863   2.069  -0.818  1.00  0.00           H  
HETATM   76  H26 UNL     1       3.733   0.002   1.055  1.00  0.00           H  
HETATM   77  H27 UNL     1       6.089  -0.092   1.605  1.00  0.00           H  
HETATM   78  H28 UNL     1       7.566   2.438   0.934  1.00  0.00           H  
HETATM   79  H29 UNL     1       7.638  -1.062   2.375  1.00  0.00           H  
HETATM   80  H30 UNL     1       9.705  -2.151   3.245  1.00  0.00           H  
HETATM   81  H31 UNL     1      12.344  -1.091   4.322  1.00  0.00           H  
HETATM   82  H32 UNL     1      11.929   1.285   2.338  1.00  0.00           H  
HETATM   83  H33 UNL     1       9.878   2.403   1.456  1.00  0.00           H  
HETATM   84  H34 UNL     1      -5.876   1.605   3.765  1.00  0.00           H  
HETATM   85  H35 UNL     1      -7.958   2.201   4.926  1.00  0.00           H  
HETATM   86  H36 UNL     1     -10.393   1.954   5.163  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3
CONECT    3    4    4   49
CONECT    4    5   54
CONECT    5    6   47   47
CONECT    6    7    7   55
CONECT    7    8   56
CONECT    8    9    9   10
CONECT   10   11   57
CONECT   11   12   58   59
CONECT   12   13   60   61
CONECT   13   14   14   46
CONECT   14   15   62
CONECT   15   16   63
CONECT   16   17   17   46
CONECT   17   18   64
CONECT   18   19   19   65
CONECT   19   20   21
CONECT   20   66
CONECT   21   22   46   46
CONECT   22   23   23   45
CONECT   23   24   25
CONECT   24   67
CONECT   25   26   26   68
CONECT   26   27   69
CONECT   27   28   45   45
CONECT   28   29   70
CONECT   29   30   30   71
CONECT   30   31   45
CONECT   31   32   72   73
CONECT   32   33   74   75
CONECT   33   34   76
CONECT   34   35   35   36
CONECT   36   37   37   77
CONECT   37   38   78
CONECT   38   39   39   44
CONECT   39   40   79
CONECT   40   41   41   80
CONECT   41   42   43
CONECT   42   81
CONECT   43   44   44   82
CONECT   44   83
CONECT   47   48   84
CONECT   48   49   49   85
CONECT   49   50
CONECT   50   86
END

HMDB0041432
     RDKit          3D
4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin
 86 91  0  0  0  0  0  0  0  0999 V2000
  -10.6096   -1.3717    1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4735   -0.4518    2.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2400    0.0698    2.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0556   -0.2549    2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8270    0.2540    2.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5936   -0.0961    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530   -0.8994    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710   -1.2835   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573   -2.0789   -1.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -0.8620    0.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880   -1.3344   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -0.8170   -2.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896    0.6343   -2.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    1.5996   -2.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021    2.8168   -2.4152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    2.7550   -2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    3.7412   -2.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    3.3705   -3.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    2.0540   -3.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811    1.6343   -3.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    1.1011   -2.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -0.3009   -2.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -0.9319   -4.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -0.2164   -5.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -2.2471   -4.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -2.9576   -3.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -2.2952   -1.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -2.7307   -0.7725 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411   -1.7647    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669   -0.5882   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    0.7057    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560    1.5916    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285    0.9606    0.6622 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789    1.6218    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561    2.7666    0.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4510    1.4099    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6250    0.7495    1.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5752   -0.5258    2.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7277   -1.1546    2.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442   -0.5091    2.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784   -1.1619    3.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9855    0.7723    2.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8448    1.4099    1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -0.9429   -1.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    1.3935   -2.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7792    1.1574    3.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1647    0.9686    3.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2252   -0.9834   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0405    1.3377   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483    3.7087   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755    4.7630   -2.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    4.1453   -3.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    2.2676   -3.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    0.7532   -5.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -2.7050   -5.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -4.0001   -3.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -3.7017   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859   -1.7710    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110    1.3629   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    0.5857    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    2.4650    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    2.0690   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331    0.0022    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894   -0.0918    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5662    2.4381    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6375   -1.0618    2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046   -2.1513    3.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3436   -1.0913    4.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9288    1.2846    2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8782    2.4025    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8763    1.6046    3.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9584    2.2011    4.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931    1.9539    5.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glutathione diethyl ester	HMDB
Glycine, N-(N-L-gamma-glutamyl-L-cysteinyl)-, diethyl ester	HMDB
(2E)-N-{2-[5,5'-dihydroxy-3'-(2-{[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}ethyl)-1H,1'H-[4,4'-biindole]-3-yl]ethyl}-3-(4-hydroxyphenyl)prop-2-enimidate	Generator

Chemical Formula

C₃₉H₃₆N₄O₇

Average Molecular Weight

672.7257

Monoisotopic Molecular Weight

672.258399526

IUPAC Name

(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-{2-[5-hydroxy-4-(5-hydroxy-3-{2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]ethyl}-1H-indol-4-yl)-1H-indol-3-yl]ethyl}prop-2-enamide

Traditional Name

(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-{2-[5-hydroxy-4-(5-hydroxy-3-{2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]ethyl}-1H-indol-4-yl)-1H-indol-3-yl]ethyl}prop-2-enamide

CAS Registry Number

175702-02-0

SMILES

COC1=C(O)C=CC(\C=C\C(=O)NCCC2=CNC3=C2C(=C(O)C=C3)C2=C(O)C=CC3=C2C(CCNC(=O)\C=C\C2=CC=C(O)C=C2)=CN3)=C1

InChI Identifier

InChI=1S/C39H36N4O7/c1-50-33-20-24(4-11-30(33)45)6-15-35(49)41-19-17-26-22-43-29-10-13-32(47)39(37(26)29)38-31(46)12-9-28-36(38)25(21-42-28)16-18-40-34(48)14-5-23-2-7-27(44)8-3-23/h2-15,20-22,42-47H,16-19H2,1H3,(H,40,48)(H,41,49)/b14-5+,15-6+

InChI Key

ZPNFTINOYMQICL-PWSZKDBUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylserotonins. These are aromatic heterocyclic compounds containing a serotonin, in which the amine group is acylated.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

N-acylserotonins

Alternative Parents

Substituents

N-acylserotonin
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid amide
Cinnamic acid or derivatives
Methoxyphenol
3-alkylindole
Hydroxyindole
Indole
Styrene
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Substituted pyrrole
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041432)

Cellular substructure

Membrane (HMDB: HMDB0041432)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041432)

Source

Exogenous

Food

Food (HMDB: HMDB0041432)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0041432)

Not Available

Nutrient (HMDB: HMDB0041432)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	179 - 181 °C	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	0.001 g/L	ALOGPS
logP	4.95	ALOGPS
logP	5.63	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	8.63	ChemAxon
pKa (Strongest Basic)	1.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	179.93 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	193.93 m³·mol⁻¹	ChemAxon
Polarizability	69.79 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	252.911	30932474
DeepCCS	[M-H]-	251.023	30932474
DeepCCS	[M-2H]-	284.379	30932474
DeepCCS	[M+Na]+	258.59	30932474
AllCCS	[M+H]+	258.3	32859911
AllCCS	[M+H-H2O]+	257.6	32859911
AllCCS	[M+NH4]+	258.9	32859911
AllCCS	[M+Na]+	259.0	32859911
AllCCS	[M-H]-	231.4	32859911
AllCCS	[M+Na-2H]-	233.6	32859911
AllCCS	[M+HCOO]-	236.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin	COC1=C(O)C=CC(\C=C\C(=O)NCCC2=CNC3=C2C(=C(O)C=C3)C2=C(O)C=CC3=C2C(CCNC(=O)\C=C\C2=CC=C(O)C=C2)=CN3)=C1	9001.6	Standard polar	33892256
4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin	COC1=C(O)C=CC(\C=C\C(=O)NCCC2=CNC3=C2C(=C(O)C=C3)C2=C(O)C=CC3=C2C(CCNC(=O)\C=C\C2=CC=C(O)C=C2)=CN3)=C1	5034.7	Standard non polar	33892256
4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin	COC1=C(O)C=CC(\C=C\C(=O)NCCC2=CNC3=C2C(=C(O)C=C3)C2=C(O)C=CC3=C2C(CCNC(=O)\C=C\C2=CC=C(O)C=C2)=CN3)=C1	7621.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0920202000-a7e294ba3a846ae7bce0	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	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 - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin 10V, Positive-QTOF	splash10-0092-0902337000-887bc96601e2ffc1c56f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin 20V, Positive-QTOF	splash10-0002-0906511000-f1a4cda31ef3cd8e00ed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin 40V, Positive-QTOF	splash10-000t-2709100000-c6be04a03e9eccec63ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin 10V, Negative-QTOF	splash10-00di-0301109000-a19d8827c94ea5a9b03f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin 20V, Negative-QTOF	splash10-0h94-0903213000-4af840b8d48267cd5a01	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin 40V, Negative-QTOF	splash10-01ox-3901000000-96574abc5fc3f0b6962c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin 10V, Negative-QTOF	splash10-00di-0000009000-48cd1f8f9a89ef694126	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin 20V, Negative-QTOF	splash10-01b9-0300219000-3c8ba83ba50c076ecce1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin 40V, Negative-QTOF	splash10-014j-1731197000-f6f40b5196572750b8a6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin 10V, Positive-QTOF	splash10-00di-0000209000-4b03039729090dd14cc3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin 20V, Positive-QTOF	splash10-00am-0400829000-d2d4db4956c95e386588	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin 40V, Positive-QTOF	splash10-02t9-0902202000-96fb080ed8a25c1639e5	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB021383

KNApSAcK ID

C00055552

Chemspider ID

8660024

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10484617

PDB ID

Not Available

ChEBI ID

Not Available

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 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin (HMDB0041432)

MOL for HMDB0041432 (4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin)

3D MOL for HMDB0041432 (4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin)

3D SDF for HMDB0041432 (4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin)

3D-SDF for HMDB0041432 (4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin)

PDB for HMDB0041432 (4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin)

3D PDB for HMDB0041432 (4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin)

SMILES for HMDB0041432 (4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin)

INCHI for HMDB0041432 (4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin)

Structure for HMDB0041432 (4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin)

3D Structure for HMDB0041432 (4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra