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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:07:05 UTC

Update Date

2022-03-07 02:57:01 UTC

HMDB ID

HMDB0041431

Secondary Accession Numbers

HMDB41431

Metabolite Identification

Common Name

(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin)

Description

(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) 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 (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) has been detected, but not quantified in, fats and oils and herbs and spices. This could make (e,e)-4,4''-bi(N-4-hydroxycinnamoylserotonin) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin).

Structure

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


  Mrv0541 02241207472D          

 48 53  0  0  0  0            999 V2000
    0.6578    2.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46 47  1  0  0  0  0
M  END

HMDB0041431
     RDKit          3D
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin)
 82 87  0  0  0  0  0  0  0  0999 V2000
   -5.2235    2.4877    0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241207472D          

 48 53  0  0  0  0            999 V2000
    0.6578    2.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0700    0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    1.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -7.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  9  1  0  0  0  0
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 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041431

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(\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)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H34N4O6/c43-27-7-1-23(2-8-27)5-15-33(47)39-19-17-25-21-41-29-11-13-31(45)37(35(25)29)38-32(46)14-12-30-36(38)26(22-42-30)18-20-40-34(48)16-6-24-3-9-28(44)10-4-24/h1-16,21-22,41-46H,17-20H2,(H,39,47)(H,40,48)/b15-5+,16-6+

> <INCHI_KEY>
OIUNULHHOJRJBI-IAGONARPSA-N

> <FORMULA>
C38H34N4O6

> <MOLECULAR_WEIGHT>
642.6998

> <EXACT_MASS>
642.24783484

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
67.43992354793198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-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}-3-(4-hydroxyphenyl)prop-2-enamide

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
5.789150313999999

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.10703791995344

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.585590238196989

> <JCHEM_PKA_STRONGEST_BASIC>
1.5117078737139888

> <JCHEM_POLAR_SURFACE_AREA>
170.7

> <JCHEM_REFRACTIVITY>
187.46760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-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}-3-(4-hydroxyphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041431
     RDKit          3D
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin)
 82 87  0  0  0  0  0  0  0  0999 V2000
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   -7.5810    1.6415    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8955    1.1912    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0290    1.9800    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2440    1.4783    1.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4117    0.2674    2.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7027   -0.1808    2.9302 O   0  0  0  0  0  0  0  0  0  0  0  0
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 46 82  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       1.228   3.994   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.997   5.223   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.383   6.606   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.457  10.293   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.225  11.677   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.457  13.060   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.920  13.060   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.154  11.677   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.920  10.293   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.154   9.065   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.383   9.218   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.150   7.835   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.687   7.835   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.228  -2.611   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.996  -3.839   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.383  -5.223   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.153 -10.293   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.920 -11.675   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.153 -12.905   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.383 -13.058   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.150 -11.675   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.383 -10.293   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.150  -9.064   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.383  -7.681   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.303  -6.452   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.840  -6.452   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.225  14.288   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.611  -1.229   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.996   0.155   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.533   0.614   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.840   2.151   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.457   2.919   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -2.457   4.456   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -1.075   4.916   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.307   3.687   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.075   2.458   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.768   0.921   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.768   0.308   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.075  -1.074   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.307  -2.457   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.228  -3.687   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       2.612  -3.226   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       2.612  -1.689   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.840  -0.767   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.533   0.614   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.997   1.229   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.457   2.611   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.920 -14.288   0.000  0.00  0.00           O+0
CONECT    1    2   35                                                       
CONECT    2    1    3                                                       
CONECT    3    2   12                                                       
CONECT    4    5    9                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   27                                                  
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   40                                                       
CONECT   15   14   16                                                       
CONECT   16   15   25                                                       
CONECT   17   18   22                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   48                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   17   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   16   24   26                                                  
CONECT   26   25                                                            
CONECT   27    6                                                            
CONECT   28   29                                                            
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35    1   34   36                                                  
CONECT   36   32   35   37                                                  
CONECT   37   29   36   38                                                  
CONECT   38   37   39   46                                                  
CONECT   39   38   40   43                                                  
CONECT   40   14   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   39   42   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   38   45   47                                                  
CONECT   47   46                                                            
CONECT   48   19                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

COMPND    HMDB0041431
HETATM    1  O1  UNL     1      -5.224   2.488   0.401  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.208   1.376   0.973  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.474   0.880   1.476  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.581   1.641   1.294  1.00  0.00           C  
HETATM    5  C4  UNL     1      -8.896   1.191   1.769  1.00  0.00           C  
HETATM    6  C5  UNL     1     -10.029   1.980   1.484  1.00  0.00           C  
HETATM    7  C6  UNL     1     -11.244   1.478   1.885  1.00  0.00           C  
HETATM    8  C7  UNL     1     -11.412   0.267   2.550  1.00  0.00           C  
HETATM    9  O2  UNL     1     -12.703  -0.181   2.930  1.00  0.00           O  
HETATM   10  C8  UNL     1     -10.306  -0.489   2.833  1.00  0.00           C  
HETATM   11  C9  UNL     1      -9.057  -0.007   2.427  1.00  0.00           C  
HETATM   12  N1  UNL     1      -4.057   0.561   1.147  1.00  0.00           N  
HETATM   13  C10 UNL     1      -2.976  -0.183   1.298  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.431  -0.973   0.176  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.364  -0.350  -1.129  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.625  -0.192  -1.872  1.00  0.00           C  
HETATM   17  N2  UNL     1      -3.388   0.415  -2.977  1.00  0.00           N  
HETATM   18  C14 UNL     1      -2.046   0.702  -3.055  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.411   1.333  -4.129  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.043   1.483  -3.981  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.640   1.054  -2.879  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.094   1.350  -2.966  1.00  0.00           O  
HETATM   23  C18 UNL     1       0.066   0.428  -1.814  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.579   0.032  -0.508  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.052   0.803   0.567  1.00  0.00           C  
HETATM   26  O4  UNL     1      -0.586   1.996   0.321  1.00  0.00           O  
HETATM   27  C21 UNL     1       0.194   0.312   1.866  1.00  0.00           C  
HETATM   28  C22 UNL     1       0.792  -0.852   2.176  1.00  0.00           C  
HETATM   29  C23 UNL     1       1.339  -1.606   1.118  1.00  0.00           C  
HETATM   30  N3  UNL     1       2.187  -2.613   1.190  1.00  0.00           N  
HETATM   31  C24 UNL     1       2.727  -2.844  -0.032  1.00  0.00           C  
HETATM   32  C25 UNL     1       2.205  -1.948  -0.929  1.00  0.00           C  
HETATM   33  C26 UNL     1       2.805  -1.499  -2.177  1.00  0.00           C  
HETATM   34  C27 UNL     1       4.051  -1.762  -2.943  1.00  0.00           C  
HETATM   35  N4  UNL     1       5.273  -1.397  -2.222  1.00  0.00           N  
HETATM   36  C28 UNL     1       6.013  -2.103  -1.302  1.00  0.00           C  
HETATM   37  O5  UNL     1       5.777  -3.281  -1.016  1.00  0.00           O  
HETATM   38  C29 UNL     1       7.099  -1.485  -0.586  1.00  0.00           C  
HETATM   39  C30 UNL     1       7.450  -0.216  -0.615  1.00  0.00           C  
HETATM   40  C31 UNL     1       8.580   0.324   0.151  1.00  0.00           C  
HETATM   41  C32 UNL     1       9.529  -0.513   0.665  1.00  0.00           C  
HETATM   42  C33 UNL     1      10.539   0.041   1.441  1.00  0.00           C  
HETATM   43  C34 UNL     1      10.649   1.371   1.748  1.00  0.00           C  
HETATM   44  O6  UNL     1      11.653   1.956   2.533  1.00  0.00           O  
HETATM   45  C35 UNL     1       9.651   2.193   1.214  1.00  0.00           C  
HETATM   46  C36 UNL     1       8.639   1.657   0.421  1.00  0.00           C  
HETATM   47  C37 UNL     1       1.225  -1.121  -0.188  1.00  0.00           C  
HETATM   48  C38 UNL     1      -1.441   0.227  -1.912  1.00  0.00           C  
HETATM   49  H1  UNL     1      -6.527  -0.068   1.950  1.00  0.00           H  
HETATM   50  H2  UNL     1      -7.423   2.614   0.847  1.00  0.00           H  
HETATM   51  H3  UNL     1      -9.859   2.927   1.038  1.00  0.00           H  
HETATM   52  H4  UNL     1     -12.166   2.047   1.700  1.00  0.00           H  
HETATM   53  H5  UNL     1     -13.127  -0.794   2.207  1.00  0.00           H  
HETATM   54  H6  UNL     1     -10.337  -1.462   3.336  1.00  0.00           H  
HETATM   55  H7  UNL     1      -8.218  -0.668   2.702  1.00  0.00           H  
HETATM   56  H8  UNL     1      -3.303   1.574   0.565  1.00  0.00           H  
HETATM   57  H9  UNL     1      -3.357  -1.029   2.139  1.00  0.00           H  
HETATM   58  H10 UNL     1      -2.177   0.225   1.971  1.00  0.00           H  
HETATM   59  H11 UNL     1      -1.541  -1.625   0.452  1.00  0.00           H  
HETATM   60  H12 UNL     1      -3.214  -1.813   0.086  1.00  0.00           H  
HETATM   61  H13 UNL     1      -4.581  -0.525  -1.509  1.00  0.00           H  
HETATM   62  H14 UNL     1      -4.120   0.685  -3.685  1.00  0.00           H  
HETATM   63  H15 UNL     1      -1.939   1.650  -5.041  1.00  0.00           H  
HETATM   64  H16 UNL     1       0.570   1.985  -4.844  1.00  0.00           H  
HETATM   65  H17 UNL     1       2.493   1.664  -3.815  1.00  0.00           H  
HETATM   66  H18 UNL     1      -0.930   2.500   1.129  1.00  0.00           H  
HETATM   67  H19 UNL     1      -0.171   0.994   2.687  1.00  0.00           H  
HETATM   68  H20 UNL     1       0.861  -1.241   3.140  1.00  0.00           H  
HETATM   69  H21 UNL     1       2.424  -3.202   2.021  1.00  0.00           H  
HETATM   70  H22 UNL     1       3.451  -3.603  -0.248  1.00  0.00           H  
HETATM   71  H23 UNL     1       3.472  -0.495  -1.529  1.00  0.00           H  
HETATM   72  H24 UNL     1       2.264  -0.659  -2.638  1.00  0.00           H  
HETATM   73  H25 UNL     1       4.110  -2.745  -3.327  1.00  0.00           H  
HETATM   74  H26 UNL     1       4.061  -1.064  -3.865  1.00  0.00           H  
HETATM   75  H27 UNL     1       5.658  -0.373  -2.503  1.00  0.00           H  
HETATM   76  H28 UNL     1       7.721  -2.139   0.094  1.00  0.00           H  
HETATM   77  H29 UNL     1       6.872   0.489  -1.221  1.00  0.00           H  
HETATM   78  H30 UNL     1       9.536  -1.561   0.488  1.00  0.00           H  
HETATM   79  H31 UNL     1      11.289  -0.614   1.889  1.00  0.00           H  
HETATM   80  H32 UNL     1      11.419   2.037   3.547  1.00  0.00           H  
HETATM   81  H33 UNL     1       9.662   3.288   1.393  1.00  0.00           H  
HETATM   82  H34 UNL     1       7.823   2.250   0.025  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   49
CONECT    4    5   50
CONECT    5    6    6   11
CONECT    6    7   51
CONECT    7    8    8   52
CONECT    8    9   10
CONECT    9   53
CONECT   10   11   11   54
CONECT   11   55
CONECT   12   13   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   16   48
CONECT   16   17   61
CONECT   17   18   62
CONECT   18   19   19   48
CONECT   19   20   63
CONECT   20   21   21   64
CONECT   21   22   23
CONECT   22   65
CONECT   23   24   48   48
CONECT   24   25   25   47
CONECT   25   26   27
CONECT   26   66
CONECT   27   28   28   67
CONECT   28   29   68
CONECT   29   30   47   47
CONECT   30   31   69
CONECT   31   32   32   70
CONECT   32   33   47
CONECT   33   34   71   72
CONECT   34   35   73   74
CONECT   35   36   75
CONECT   36   37   37   38
CONECT   38   39   39   76
CONECT   39   40   77
CONECT   40   41   41   46
CONECT   41   42   78
CONECT   42   43   43   79
CONECT   43   44   45
CONECT   44   80
CONECT   45   46   46   81
CONECT   46   82
END

HMDB0041431
     RDKit          3D
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin)
 82 87  0  0  0  0  0  0  0  0999 V2000
   -5.2235    2.4877    0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077    1.3762    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4737    0.8800    1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5810    1.6415    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8955    1.1912    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0290    1.9800    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2440    1.4783    1.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4117    0.2674    2.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7027   -0.1808    2.9302 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3055   -0.4890    2.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0573   -0.0069    2.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571    0.5606    1.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760   -0.1833    1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -0.9729    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -0.3495   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248   -0.1919   -1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875    0.4151   -2.9771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459    0.7016   -3.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111    1.3327   -4.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    1.4829   -3.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    1.0542   -2.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    1.3501   -2.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656    0.4275   -1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    0.0321   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    0.8033    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860    1.9957    0.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936    0.3116    1.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -0.8523    2.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -1.6062    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -2.6130    1.1896 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -2.8435   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -1.9483   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049   -1.4995   -2.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -1.7624   -2.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727   -1.3972   -2.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135   -2.1026   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767   -3.2809   -1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993   -1.4851   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496   -0.2164   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5802    0.3236    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5286   -0.5125    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5393    0.0412    1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6487    1.3712    1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6525    1.9558    2.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6511    2.1935    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6391    1.6571    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -1.1214   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    0.2274   -1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5269   -0.0678    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4235    2.6145    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8585    2.9266    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1661    2.0466    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1270   -0.7943    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3370   -1.4619    3.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2183   -0.6682    2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    1.5739    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572   -1.0294    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    0.2253    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -1.6250    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -1.8128    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811   -0.5250   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1197    0.6853   -3.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    1.6502   -5.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705    1.9849   -4.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    1.6635   -3.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    2.5005    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705    0.9936    2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -1.2414    3.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -3.2022    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -3.6027   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -0.4951   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -0.6586   -2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -2.7453   -3.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610   -1.0636   -3.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576   -0.3734   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214   -2.1394    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    0.4895   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5364   -1.5614    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2888   -0.6137    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4190    2.0374    3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6618    3.2880    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8229    2.2498    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-N-{2-[5,5'-dihydroxy-3'-(2-{[(2E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}ethyl)-1H,1'H-[4,4'-biindole]-3-yl]ethyl}-3-(4-hydroxyphenyl)prop-2-enimidate	HMDB

Chemical Formula

C₃₈H₃₄N₄O₆

Average Molecular Weight

642.6998

Monoisotopic Molecular Weight

642.24783484

IUPAC Name

(2E)-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}-3-(4-hydroxyphenyl)prop-2-enamide

Traditional Name

(2E)-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}-3-(4-hydroxyphenyl)prop-2-enamide

CAS Registry Number

175702-01-9

SMILES

OC1=CC=C(\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)C=C1

InChI Identifier

InChI=1S/C38H34N4O6/c43-27-7-1-23(2-8-27)5-15-33(47)39-19-17-25-21-41-29-11-13-31(45)37(35(25)29)38-32(46)14-12-30-36(38)26(22-42-30)18-20-40-34(48)16-6-24-3-9-28(44)10-4-24/h1-16,21-22,41-46H,17-20H2,(H,39,47)(H,40,48)/b15-5+,16-6+

InChI Key

OIUNULHHOJRJBI-IAGONARPSA-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
Cinnamic acid amide
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Hydroxyindole
3-alkylindole
Indole
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Carboxylic acid derivative
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041431)

Cellular substructure

Membrane (HMDB: HMDB0041431)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041431)

Source

Exogenous

Food

Food (HMDB: HMDB0041431)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0041431)

Not Available

Nutrient (HMDB: HMDB0041431)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	180 - 182 °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	4.96	ALOGPS
logP	5.79	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	8.59	ChemAxon
pKa (Strongest Basic)	1.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	170.7 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	187.47 m³·mol⁻¹	ChemAxon
Polarizability	67.44 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]+	244.691	30932474
DeepCCS	[M-H]-	242.796	30932474
DeepCCS	[M-2H]-	276.035	30932474
DeepCCS	[M+Na]+	250.327	30932474
AllCCS	[M+H]+	252.2	32859911
AllCCS	[M+H-H2O]+	251.4	32859911
AllCCS	[M+NH4]+	252.9	32859911
AllCCS	[M+Na]+	253.1	32859911
AllCCS	[M-H]-	225.0	32859911
AllCCS	[M+Na-2H]-	226.9	32859911
AllCCS	[M+HCOO]-	229.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin)	OC1=CC=C(\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)C=C1	8874.8	Standard polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin)	OC1=CC=C(\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)C=C1	4372.5	Standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin)	OC1=CC=C(\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)C=C1	7516.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O)C(C4=C(O)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=C[NH]5)=C23)C=C1	6930.8	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),1TMS,isomer #2	C[Si](C)(C)OC1=CC=C2[NH]C=C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)C2=C1C1=C(O)C=CC2=C1C(CCNC(=O)/C=C/C1=CC=C(O)C=C1)=C[NH]2	6897.6	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),1TMS,isomer #3	C[Si](C)(C)N(CCC1=C[NH]C2=CC=C(O)C(C3=C(O)C=CC4=C3C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)=C[NH]4)=C12)C(=O)/C=C/C1=CC=C(O)C=C1	6942.6	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),1TMS,isomer #4	C[Si](C)(C)N1C=C(CCNC(=O)/C=C/C2=CC=C(O)C=C2)C2=C(C3=C(O)C=CC4=C3C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)=C[NH]4)C(O)=CC=C21	7040.8	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O[Si](C)(C)C)C(C4=C(O)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=C[NH]5)=C23)C=C1	6723.7	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TMS,isomer #10	C[Si](C)(C)OC1=CC=C2[NH]C=C(CCN(C(=O)/C=C/C3=CC=C(O)C=C3)[Si](C)(C)C)C2=C1C1=C(O)C=CC2=C1C(CCNC(=O)/C=C/C1=CC=C(O)C=C1)=C[NH]2	6741.7	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TMS,isomer #11	C[Si](C)(C)OC1=CC=C2[NH]C=C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)C2=C1C1=C(O)C=CC2=C1C(CCNC(=O)/C=C/C1=CC=C(O)C=C1)=CN2[Si](C)(C)C	6840.5	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TMS,isomer #12	C[Si](C)(C)OC1=CC=C2[NH]C=C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)C2=C1C1=C(O)C=CC2=C1C(CCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)=C[NH]2	6742.4	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TMS,isomer #13	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC=C(O)C(C3=C(O)C=CC4=C3C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)=C[NH]4)=C12)C(=O)/C=C/C1=CC=C(O)C=C1	6901.4	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TMS,isomer #14	C[Si](C)(C)N(CCC1=C[NH]C2=CC=C(O)C(C3=C(O)C=CC4=C3C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)=CN4[Si](C)(C)C)=C12)C(=O)/C=C/C1=CC=C(O)C=C1	6897.8	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TMS,isomer #15	C[Si](C)(C)N(CCC1=C[NH]C2=CC=C(O)C(C3=C(O)C=CC4=C3C(CCN(C(=O)/C=C/C3=CC=C(O)C=C3)[Si](C)(C)C)=C[NH]4)=C12)C(=O)/C=C/C1=CC=C(O)C=C1	6767.1	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TMS,isomer #16	C[Si](C)(C)N1C=C(CCNC(=O)/C=C/C2=CC=C(O)C=C2)C2=C(C3=C(O)C=CC4=C3C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)=CN4[Si](C)(C)C)C(O)=CC=C21	7005.5	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O)C(C4=C(O[Si](C)(C)C)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=C[NH]5)=C23)C=C1	6723.7	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O)C(C4=C(O)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=C[NH]5)=C23)C=C1	6750.7	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(O)C(C4=C(O)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=C[NH]5)=C23)[Si](C)(C)C)C=C1	6744.4	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(O)C(C4=C(O)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=C[NH]5)=C23)C=C1	6870.8	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O)C(C4=C(O)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=CN5[Si](C)(C)C)=C23)C=C1	6870.6	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O)C(C4=C(O)C=CC5=C4C(CCN(C(=O)/C=C/C4=CC=C(O)C=C4)[Si](C)(C)C)=C[NH]5)=C23)C=C1	6746.4	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TMS,isomer #8	C[Si](C)(C)OC1=CC=C2[NH]C=C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)C2=C1C1=C(O[Si](C)(C)C)C=CC2=C1C(CCNC(=O)/C=C/C1=CC=C(O)C=C1)=C[NH]2	6719.9	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TMS,isomer #9	C[Si](C)(C)OC1=CC=C2C(=C1C1=C(O)C=CC3=C1C(CCNC(=O)/C=C/C1=CC=C(O)C=C1)=C[NH]3)C(CCNC(=O)/C=C/C1=CC=C(O)C=C1)=CN2[Si](C)(C)C	6860.5	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O[Si](C)(C)C)C(C4=C(O[Si](C)(C)C)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=C[NH]5)=C23)C=C1	6564.9	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O)C(C4=C(O[Si](C)(C)C)C=CC5=C4C(CCN(C(=O)/C=C/C4=CC=C(O)C=C4)[Si](C)(C)C)=C[NH]5)=C23)C=C1	6560.0	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O)C(C4=C(O)C=CC5=C4C(CCN(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)=C[NH]5)=C23)C=C1	6567.0	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O)C(C4=C(O)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=CN5[Si](C)(C)C)=C23)C=C1	6713.1	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(O)C(C4=C(O)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=C[NH]5)=C23)[Si](C)(C)C)C=C1	6697.9	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(O)C(C4=C(O)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=CN5[Si](C)(C)C)=C23)[Si](C)(C)C)C=C1	6692.1	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(O)C(C4=C(O)C=CC5=C4C(CCN(C(=O)/C=C/C4=CC=C(O)C=C4)[Si](C)(C)C)=C[NH]5)=C23)[Si](C)(C)C)C=C1	6582.2	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(O)C(C4=C(O)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=CN5[Si](C)(C)C)=C23)C=C1	6823.8	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(O)C(C4=C(O)C=CC5=C4C(CCN(C(=O)/C=C/C4=CC=C(O)C=C4)[Si](C)(C)C)=C[NH]5)=C23)C=C1	6693.7	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O)C(C4=C(O)C=CC5=C4C(CCN(C(=O)/C=C/C4=CC=C(O)C=C4)[Si](C)(C)C)=CN5[Si](C)(C)C)=C23)C=C1	6700.0	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #19	C[Si](C)(C)OC1=CC=C2[NH]C=C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)C2=C1C1=C(O[Si](C)(C)C)C=CC2=C1C(CCNC(=O)/C=C/C1=CC=C(O)C=C1)=CN2[Si](C)(C)C	6690.6	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O)C(C4=C(O[Si](C)(C)C)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=C[NH]5)=C23)C=C1	6575.2	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #20	C[Si](C)(C)OC1=CC=C2[NH]C=C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)C2=C1C1=C(O[Si](C)(C)C)C=CC2=C1C(CCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)=C[NH]2	6555.6	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #21	C[Si](C)(C)OC1=CC=C2C(=C1C1=C(O)C=CC3=C1C(CCNC(=O)/C=C/C1=CC=C(O)C=C1)=C[NH]3)C(CCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)=CN2[Si](C)(C)C	6695.6	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #22	C[Si](C)(C)OC1=CC=C2C(=C1C1=C(O)C=CC3=C1C(CCNC(=O)/C=C/C1=CC=C(O)C=C1)=CN3[Si](C)(C)C)C(CCNC(=O)/C=C/C1=CC=C(O)C=C1)=CN2[Si](C)(C)C	6812.5	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #23	C[Si](C)(C)OC1=CC=C2C(=C1C1=C(O)C=CC3=C1C(CCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)=C[NH]3)C(CCNC(=O)/C=C/C1=CC=C(O)C=C1)=CN2[Si](C)(C)C	6689.3	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #24	C[Si](C)(C)OC1=CC=C2[NH]C=C(CCN(C(=O)/C=C/C3=CC=C(O)C=C3)[Si](C)(C)C)C2=C1C1=C(O)C=CC2=C1C(CCNC(=O)/C=C/C1=CC=C(O)C=C1)=CN2[Si](C)(C)C	6683.4	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #25	C[Si](C)(C)OC1=CC=C2[NH]C=C(CCN(C(=O)/C=C/C3=CC=C(O)C=C3)[Si](C)(C)C)C2=C1C1=C(O)C=CC2=C1C(CCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)=C[NH]2	6585.1	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #26	C[Si](C)(C)OC1=CC=C2[NH]C=C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)C2=C1C1=C(O)C=CC2=C1C(CCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)=CN2[Si](C)(C)C	6689.9	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #27	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC=C(O)C(C3=C(O)C=CC4=C3C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)=CN4[Si](C)(C)C)=C12)C(=O)/C=C/C1=CC=C(O)C=C1	6854.9	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #28	C[Si](C)(C)N(CCC1=C[NH]C2=CC=C(O)C(C3=C(O)C=CC4=C3C(CCN(C(=O)/C=C/C3=CC=C(O)C=C3)[Si](C)(C)C)=CN4[Si](C)(C)C)=C12)C(=O)/C=C/C1=CC=C(O)C=C1	6716.5	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(O[Si](C)(C)C)C(C4=C(O)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=C[NH]5)=C23)[Si](C)(C)C)C=C1	6559.5	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C(C4=C(O)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=C[NH]5)=C23)C=C1	6701.8	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O[Si](C)(C)C)C(C4=C(O)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=CN5[Si](C)(C)C)=C23)C=C1	6692.6	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O[Si](C)(C)C)C(C4=C(O)C=CC5=C4C(CCN(C(=O)/C=C/C4=CC=C(O)C=C4)[Si](C)(C)C)=C[NH]5)=C23)C=C1	6561.2	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(O)C(C4=C(O[Si](C)(C)C)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=C[NH]5)=C23)[Si](C)(C)C)C=C1	6559.8	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(O)C(C4=C(O[Si](C)(C)C)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=C[NH]5)=C23)C=C1	6692.6	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O)C(C4=C(O[Si](C)(C)C)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=CN5[Si](C)(C)C)=C23)C=C1	6701.6	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O)C(C4=C(O)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=C[NH]5)=C23)C=C1	7159.3	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2[NH]C=C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)C2=C1C1=C(O)C=CC2=C1C(CCNC(=O)/C=C/C1=CC=C(O)C=C1)=C[NH]2	7117.8	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC=C(O)C(C3=C(O)C=CC4=C3C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)=C[NH]4)=C12)C(=O)/C=C/C1=CC=C(O)C=C1	7171.6	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=C(CCNC(=O)/C=C/C2=CC=C(O)C=C2)C2=C(C3=C(O)C=CC4=C3C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)=C[NH]4)C(O)=CC=C21	7229.4	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O[Si](C)(C)C(C)(C)C)C(C4=C(O)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=C[NH]5)=C23)C=C1	7195.9	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C2[NH]C=C(CCN(C(=O)/C=C/C3=CC=C(O)C=C3)[Si](C)(C)C(C)(C)C)C2=C1C1=C(O)C=CC2=C1C(CCNC(=O)/C=C/C1=CC=C(O)C=C1)=C[NH]2	7181.6	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C2[NH]C=C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)C2=C1C1=C(O)C=CC2=C1C(CCNC(=O)/C=C/C1=CC=C(O)C=C1)=CN2[Si](C)(C)C(C)(C)C	7233.0	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C2[NH]C=C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)C2=C1C1=C(O)C=CC2=C1C(CCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)=C[NH]2	7182.3	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O)C(C3=C(O)C=CC4=C3C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)=C[NH]4)=C12)C(=O)/C=C/C1=CC=C(O)C=C1	7284.0	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC=C(O)C(C3=C(O)C=CC4=C3C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)=CN4[Si](C)(C)C(C)(C)C)=C12)C(=O)/C=C/C1=CC=C(O)C=C1	7279.2	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC=C(O)C(C3=C(O)C=CC4=C3C(CCN(C(=O)/C=C/C3=CC=C(O)C=C3)[Si](C)(C)C(C)(C)C)=C[NH]4)=C12)C(=O)/C=C/C1=CC=C(O)C=C1	7222.6	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N1C=C(CCNC(=O)/C=C/C2=CC=C(O)C=C2)C2=C(C3=C(O)C=CC4=C3C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)=CN4[Si](C)(C)C(C)(C)C)C(O)=CC=C21	7326.6	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O)C(C4=C(O[Si](C)(C)C(C)(C)C)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=C[NH]5)=C23)C=C1	7195.9	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O)C(C4=C(O)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=C[NH]5)=C23)C=C1	7256.4	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(O)C(C4=C(O)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=C[NH]5)=C23)[Si](C)(C)C(C)(C)C)C=C1	7231.5	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(O)C(C4=C(O)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=C[NH]5)=C23)C=C1	7284.8	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O)C(C4=C(O)C=CC5=C4C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=CN5[Si](C)(C)C(C)(C)C)=C23)C=C1	7284.8	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(O)C(C4=C(O)C=CC5=C4C(CCN(C(=O)/C=C/C4=CC=C(O)C=C4)[Si](C)(C)C(C)(C)C)=C[NH]5)=C23)C=C1	7232.8	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C2[NH]C=C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)C2=C1C1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1C(CCNC(=O)/C=C/C1=CC=C(O)C=C1)=C[NH]2	7156.6	Semi standard non polar	33892256
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1C1=C(O)C=CC3=C1C(CCNC(=O)/C=C/C1=CC=C(O)C=C1)=C[NH]3)C(CCNC(=O)/C=C/C1=CC=C(O)C=C1)=CN2[Si](C)(C)C(C)(C)C	7253.0	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 - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (Non-derivatized) - 70eV, Positive	splash10-016s-1900200000-1feb6017001e3d67ab38	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	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 - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) 10V, Positive-QTOF	splash10-0007-0501409000-163542be9dec35a8ec74	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) 20V, Positive-QTOF	splash10-0002-0906702000-a98c3e6da1033df15e43	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) 40V, Positive-QTOF	splash10-067j-3809200000-939f430266dd2a74851e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) 10V, Negative-QTOF	splash10-0006-0000009000-6153c64820e8a4912c1b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) 20V, Negative-QTOF	splash10-01vp-0903315000-c723981d447d21b95254	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) 40V, Negative-QTOF	splash10-01ox-5901000000-bb89e51377040cc73800	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) 10V, Positive-QTOF	splash10-0007-0600109000-077940d07d0e0c7c5b38	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) 20V, Positive-QTOF	splash10-000w-0900606000-48a5efc2f11609906429	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) 40V, Positive-QTOF	splash10-0i00-1901103000-6aac19f3a1eefc2008d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) 10V, Negative-QTOF	splash10-0006-0000009000-b85fb378043d381a0a48	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) 20V, Negative-QTOF	splash10-014l-1610629000-190bfdc23211b4d2e3ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) 40V, Negative-QTOF	splash10-014i-2921011000-645f1a95ec49aa56e42c	2021-09-22	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

FDB021382

KNApSAcK ID

Not Available

Chemspider ID

9939442

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11764751

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 (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) (HMDB0041431)

MOL for HMDB0041431 ((E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin))

3D MOL for HMDB0041431 ((E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin))

3D SDF for HMDB0041431 ((E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin))

3D-SDF for HMDB0041431 ((E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin))

PDB for HMDB0041431 ((E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin))

3D PDB for HMDB0041431 ((E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin))

SMILES for HMDB0041431 ((E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin))

INCHI for HMDB0041431 ((E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin))

Structure for HMDB0041431 ((E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin))

3D Structure for HMDB0041431 ((E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra