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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:30:43 UTC

Update Date

2022-03-07 02:56:24 UTC

HMDB ID

HMDB0039962

Secondary Accession Numbers

HMDB39962

Metabolite Identification

Common Name

N1,N5,N10-Tris-trans-p-coumaroylspermine

Description

N1,N5,N10-Tris-trans-p-coumaroylspermine belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. N1,N5,N10-Tris-trans-p-coumaroylspermine has been detected, but not quantified in, herbs and spices. This could make N1,N5,N10-tris-trans-p-coumaroylspermine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N1,N5,N10-Tris-trans-p-coumaroylspermine.

Structure

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


  Mrv0541 02241208192D          

 47 49  0  0  0  0            999 V2000
    1.7878   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -1.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2158   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
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  7 21  1  0  0  0  0
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 44 45  1  0  0  0  0
 44 47  1  0  0  0  0
 45 46  2  0  0  0  0
M  END

HMDB0039962
     RDKit          3D
N1,N5,N10-Tris-trans-p-coumaroylspermine
 91 93  0  0  0  0  0  0  0  0999 V2000
   -5.5637   -0.2826    3.2318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0683   -1.6473    3.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729   -2.1606    1.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529   -1.2884    1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -1.7698   -0.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -2.7978   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.4080   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7937   -1.2531   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241208192D          

 47 49  0  0  0  0            999 V2000
    1.7878   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039962

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCN(CCCCN(CCCNC(=O)\C=C\C1=CC=C(O)C=C1)C(=O)\C=C\C1=CC=C(O)C=C1)C(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H44N4O6/c38-23-3-27-40(36(46)21-12-30-7-16-33(43)17-8-30)25-1-2-26-41(37(47)22-13-31-9-18-34(44)19-10-31)28-4-24-39-35(45)20-11-29-5-14-32(42)15-6-29/h5-22,42-44H,1-4,23-28,38H2,(H,39,45)/b20-11+,21-12+,22-13+

> <INCHI_KEY>
ZCAPOTKWNMCAIB-YUXOBOFSSA-N

> <FORMULA>
C37H44N4O6

> <MOLECULAR_WEIGHT>
640.7685

> <EXACT_MASS>
640.32608516

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
72.65307171104565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-{3-[(2E)-N-{4-[(2E)-N-(3-aminopropyl)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}-3-(4-hydroxyphenyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enamide

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
2.7368863985467256

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.319193644933957

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.882010406667852

> <JCHEM_PKA_STRONGEST_BASIC>
10.13788957469906

> <JCHEM_POLAR_SURFACE_AREA>
156.43

> <JCHEM_REFRACTIVITY>
188.32509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-{3-[(2E)-N-{4-[(2E)-N-(3-aminopropyl)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}-3-(4-hydroxyphenyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039962
     RDKit          3D
N1,N5,N10-Tris-trans-p-coumaroylspermine
 91 93  0  0  0  0  0  0  0  0999 V2000
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 23 75  1  0
 24 76  1  0
 25 77  1  0
 28 78  1  0
 29 79  1  0
 31 80  1  0
 32 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  1  0
 39 85  1  0
 40 86  1  0
 42 87  1  0
 43 88  1  0
 45 89  1  0
 46 90  1  0
 47 91  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       3.337  -3.078   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.003  -2.309   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.669  -3.078   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.664  -2.309   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.998  -3.078   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.330  -2.309   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.330  -0.767   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.671  -2.309   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.003  -3.078   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.337  -2.309   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.003  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.668  -3.078   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.002  -2.309   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.331  -3.094   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.665  -2.309   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.665  -0.782   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.331  -0.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.002  -0.782   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.999  -0.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.664  -0.782   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.664  -0.010   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -4.664   1.542   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -5.998   2.311   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.998   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.664   4.620   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -3.330   3.850   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      -1.998  -0.010   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.669  -0.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.669   1.542   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.003   2.311   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.337   1.542   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.671   2.311   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.671   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.337   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.003   3.850   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.003   4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.998   0.772   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.329   1.542   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.998  -0.767   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.663   0.772   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.997   1.542   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.997   3.081   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.331   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.665   3.081   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.665   1.542   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.331   0.772   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -13.999   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   21                                                       
CONECT    8    1    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17                                                       
CONECT   19   16                                                            
CONECT   20    4   27   28                                                  
CONECT   21    7   22                                                       
CONECT   22   21   23   37                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   20                                                            
CONECT   28   20   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   30   34                                                       
CONECT   36   33                                                            
CONECT   37   22   38   39                                                  
CONECT   38   37   40                                                       
CONECT   39   37                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   41   45                                                       
CONECT   47   44                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

COMPND    HMDB0039962
HETATM    1  N1  UNL     1      -5.564  -0.283   3.232  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.068  -1.647   3.307  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.873  -2.161   1.911  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.853  -1.288   1.214  1.00  0.00           C  
HETATM    5  N2  UNL     1      -3.662  -1.770  -0.163  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.702  -2.798  -0.351  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.322  -2.408  -0.714  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.652  -1.520   0.295  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.794  -1.253  -0.103  1.00  0.00           C  
HETATM   10  N3  UNL     1       1.393  -0.377   0.850  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.021  -0.997   2.024  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.470  -1.254   1.931  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.857  -2.166   0.821  1.00  0.00           C  
HETATM   14  N4  UNL     1       5.284  -2.402   0.877  1.00  0.00           N  
HETATM   15  C11 UNL     1       6.182  -1.324   0.683  1.00  0.00           C  
HETATM   16  O1  UNL     1       5.837  -0.147   0.449  1.00  0.00           O  
HETATM   17  C12 UNL     1       7.618  -1.664   0.778  1.00  0.00           C  
HETATM   18  C13 UNL     1       8.510  -0.751   0.580  1.00  0.00           C  
HETATM   19  C14 UNL     1       9.963  -1.013   0.660  1.00  0.00           C  
HETATM   20  C15 UNL     1      10.472  -2.217   1.076  1.00  0.00           C  
HETATM   21  C16 UNL     1      11.852  -2.462   1.119  1.00  0.00           C  
HETATM   22  C17 UNL     1      12.753  -1.484   0.739  1.00  0.00           C  
HETATM   23  O2  UNL     1      14.121  -1.735   0.785  1.00  0.00           O  
HETATM   24  C18 UNL     1      12.236  -0.277   0.323  1.00  0.00           C  
HETATM   25  C19 UNL     1      10.863  -0.035   0.280  1.00  0.00           C  
HETATM   26  C20 UNL     1       1.381   0.999   0.785  1.00  0.00           C  
HETATM   27  O3  UNL     1       2.103   1.577   1.724  1.00  0.00           O  
HETATM   28  C21 UNL     1       0.758   1.952  -0.077  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.055   1.787  -1.088  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.629   2.852  -1.902  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.516   2.522  -2.921  1.00  0.00           C  
HETATM   32  C25 UNL     1      -2.096   3.475  -3.736  1.00  0.00           C  
HETATM   33  C26 UNL     1      -1.803   4.819  -3.558  1.00  0.00           C  
HETATM   34  O4  UNL     1      -2.369   5.801  -4.360  1.00  0.00           O  
HETATM   35  C27 UNL     1      -0.934   5.163  -2.562  1.00  0.00           C  
HETATM   36  C28 UNL     1      -0.361   4.185  -1.752  1.00  0.00           C  
HETATM   37  C29 UNL     1      -4.488  -1.225  -1.167  1.00  0.00           C  
HETATM   38  O5  UNL     1      -4.314  -1.554  -2.355  1.00  0.00           O  
HETATM   39  C30 UNL     1      -5.542  -0.293  -0.830  1.00  0.00           C  
HETATM   40  C31 UNL     1      -6.350   0.240  -1.734  1.00  0.00           C  
HETATM   41  C32 UNL     1      -7.417   1.173  -1.434  1.00  0.00           C  
HETATM   42  C33 UNL     1      -7.733   1.662  -0.188  1.00  0.00           C  
HETATM   43  C34 UNL     1      -8.784   2.511   0.065  1.00  0.00           C  
HETATM   44  C35 UNL     1      -9.599   2.929  -0.954  1.00  0.00           C  
HETATM   45  O6  UNL     1     -10.671   3.784  -0.746  1.00  0.00           O  
HETATM   46  C36 UNL     1      -9.305   2.451  -2.239  1.00  0.00           C  
HETATM   47  C37 UNL     1      -8.251   1.603  -2.471  1.00  0.00           C  
HETATM   48  H1  UNL     1      -6.559  -0.303   2.873  1.00  0.00           H  
HETATM   49  H2  UNL     1      -5.666   0.051   4.232  1.00  0.00           H  
HETATM   50  H3  UNL     1      -5.685  -2.313   3.928  1.00  0.00           H  
HETATM   51  H4  UNL     1      -4.070  -1.550   3.837  1.00  0.00           H  
HETATM   52  H5  UNL     1      -5.824  -2.200   1.352  1.00  0.00           H  
HETATM   53  H6  UNL     1      -4.500  -3.210   1.964  1.00  0.00           H  
HETATM   54  H7  UNL     1      -4.062  -0.226   1.249  1.00  0.00           H  
HETATM   55  H8  UNL     1      -2.899  -1.429   1.795  1.00  0.00           H  
HETATM   56  H9  UNL     1      -2.719  -3.466   0.569  1.00  0.00           H  
HETATM   57  H10 UNL     1      -3.150  -3.493  -1.141  1.00  0.00           H  
HETATM   58  H11 UNL     1      -1.351  -1.879  -1.712  1.00  0.00           H  
HETATM   59  H12 UNL     1      -0.676  -3.326  -0.818  1.00  0.00           H  
HETATM   60  H13 UNL     1      -1.148  -0.546   0.446  1.00  0.00           H  
HETATM   61  H14 UNL     1      -0.630  -2.010   1.299  1.00  0.00           H  
HETATM   62  H15 UNL     1       0.889  -0.951  -1.132  1.00  0.00           H  
HETATM   63  H16 UNL     1       1.330  -2.277  -0.070  1.00  0.00           H  
HETATM   64  H17 UNL     1       1.834  -0.387   2.934  1.00  0.00           H  
HETATM   65  H18 UNL     1       1.522  -1.991   2.223  1.00  0.00           H  
HETATM   66  H19 UNL     1       4.081  -0.307   1.945  1.00  0.00           H  
HETATM   67  H20 UNL     1       3.809  -1.767   2.889  1.00  0.00           H  
HETATM   68  H21 UNL     1       3.574  -1.754  -0.186  1.00  0.00           H  
HETATM   69  H22 UNL     1       3.354  -3.150   0.898  1.00  0.00           H  
HETATM   70  H23 UNL     1       5.659  -3.376   1.063  1.00  0.00           H  
HETATM   71  H24 UNL     1       7.902  -2.670   1.008  1.00  0.00           H  
HETATM   72  H25 UNL     1       8.174   0.265   0.339  1.00  0.00           H  
HETATM   73  H26 UNL     1       9.781  -3.003   1.392  1.00  0.00           H  
HETATM   74  H27 UNL     1      12.220  -3.422   1.456  1.00  0.00           H  
HETATM   75  H28 UNL     1      14.693  -1.550   1.599  1.00  0.00           H  
HETATM   76  H29 UNL     1      12.910   0.514   0.017  1.00  0.00           H  
HETATM   77  H30 UNL     1      10.480   0.925  -0.051  1.00  0.00           H  
HETATM   78  H31 UNL     1       0.968   3.050   0.098  1.00  0.00           H  
HETATM   79  H32 UNL     1      -0.348   0.792  -1.348  1.00  0.00           H  
HETATM   80  H33 UNL     1      -1.765   1.479  -3.084  1.00  0.00           H  
HETATM   81  H34 UNL     1      -2.777   3.217  -4.520  1.00  0.00           H  
HETATM   82  H35 UNL     1      -3.253   6.268  -4.132  1.00  0.00           H  
HETATM   83  H36 UNL     1      -0.697   6.220  -2.418  1.00  0.00           H  
HETATM   84  H37 UNL     1       0.314   4.507  -0.988  1.00  0.00           H  
HETATM   85  H38 UNL     1      -5.728   0.018   0.204  1.00  0.00           H  
HETATM   86  H39 UNL     1      -6.185  -0.053  -2.760  1.00  0.00           H  
HETATM   87  H40 UNL     1      -7.114   1.359   0.652  1.00  0.00           H  
HETATM   88  H41 UNL     1      -9.006   2.877   1.075  1.00  0.00           H  
HETATM   89  H42 UNL     1     -11.240   4.053  -1.558  1.00  0.00           H  
HETATM   90  H43 UNL     1      -9.966   2.796  -3.031  1.00  0.00           H  
HETATM   91  H44 UNL     1      -8.030   1.236  -3.491  1.00  0.00           H  
CONECT    1    2   48   49
CONECT    2    3   50   51
CONECT    3    4   52   53
CONECT    4    5   54   55
CONECT    5    6   37
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   26
CONECT   11   12   64   65
CONECT   12   13   66   67
CONECT   13   14   68   69
CONECT   14   15   70
CONECT   15   16   16   17
CONECT   17   18   18   71
CONECT   18   19   72
CONECT   19   20   20   25
CONECT   20   21   73
CONECT   21   22   22   74
CONECT   22   23   24
CONECT   23   75
CONECT   24   25   25   76
CONECT   25   77
CONECT   26   27   27   28
CONECT   28   29   29   78
CONECT   29   30   79
CONECT   30   31   31   36
CONECT   31   32   80
CONECT   32   33   33   81
CONECT   33   34   35
CONECT   34   82
CONECT   35   36   36   83
CONECT   36   84
CONECT   37   38   38   39
CONECT   39   40   40   85
CONECT   40   41   86
CONECT   41   42   42   47
CONECT   42   43   87
CONECT   43   44   44   88
CONECT   44   45   46
CONECT   45   89
CONECT   46   47   47   90
CONECT   47   91
END

HMDB0039962
     RDKit          3D
N1,N5,N10-Tris-trans-p-coumaroylspermine
 91 93  0  0  0  0  0  0  0  0999 V2000
   -5.5637   -0.2826    3.2318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0683   -1.6473    3.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729   -2.1606    1.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529   -1.2884    1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -1.7698   -0.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -2.7978   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.4080   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521   -1.5202    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -1.2531   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930   -0.3765    0.8504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -0.9973    2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700   -1.2537    1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   -2.1657    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -2.4025    0.8766 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824   -1.3238    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367   -0.1473    0.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6182   -1.6635    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099   -0.7506    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9631   -1.0129    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4722   -2.2168    1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -2.4618    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7533   -1.4843    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1214   -1.7348    0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2360   -0.2771    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8628   -0.0347    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    0.9993    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028    1.5772    1.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    1.9523   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549    1.7871   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    2.8520   -1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    2.5221   -2.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960    3.4752   -3.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    4.8194   -3.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3140   -1.5536   -2.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5417   -0.2927   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3500    0.2402   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4173    1.1728   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7335    1.6617   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7838    2.5114    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5985    2.9286   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6706    3.7841   -0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3050    2.4509   -2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2513    1.6034   -2.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5591   -0.3029    2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6854   -2.3126    3.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7188   -3.4659    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3512   -1.8795   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756   -3.3259   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8894   -0.9511   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -2.2768   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -0.3868    2.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -1.9915    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811   -0.3071    1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085   -1.7674    2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -1.7543   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539   -3.1501    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -3.3764    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9023   -2.6704    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1735    0.2653    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7814   -3.0031    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2197   -3.4222    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6929   -1.5500    1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9098    0.5137    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4803    0.9253   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    3.0496    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481    0.7919   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653    1.4792   -3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    3.2174   -4.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534    6.2678   -4.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    6.2196   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    4.5068   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7284    0.0182    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1849   -0.0525   -2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1145    1.3590    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0064    2.8774    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2398    4.0528   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9665    2.7957   -3.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0302    1.2360   -3.4908 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
(2E)-N-{3-[(2E)-N-{4-[(2E)-N-(3-aminopropyl)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}-3-(4-hydroxyphenyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidate	HMDB

Chemical Formula

C₃₇H₄₄N₄O₆

Average Molecular Weight

640.7685

Monoisotopic Molecular Weight

640.32608516

IUPAC Name

(2E)-N-{3-[(2E)-N-{4-[(2E)-N-(3-aminopropyl)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}-3-(4-hydroxyphenyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enamide

Traditional Name

(2E)-N-{3-[(2E)-N-{4-[(2E)-N-(3-aminopropyl)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}-3-(4-hydroxyphenyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enamide

CAS Registry Number

Not Available

SMILES

NCCCN(CCCCN(CCCNC(=O)\C=C\C1=CC=C(O)C=C1)C(=O)\C=C\C1=CC=C(O)C=C1)C(=O)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C37H44N4O6/c38-23-3-27-40(36(46)21-12-30-7-16-33(43)17-8-30)25-1-2-26-41(37(47)22-13-31-9-18-34(44)19-10-31)28-4-24-39-35(45)20-11-29-5-14-32(42)15-6-29/h5-22,42-44H,1-4,23-28,38H2,(H,39,45)/b20-11+,21-12+,22-13+

InChI Key

ZCAPOTKWNMCAIB-YUXOBOFSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid amide
Coumaric acid or derivatives
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039962)

Cellular substructure

Membrane (HMDB: HMDB0039962)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039962)

Source

Exogenous

Food

Food (HMDB: HMDB0039962)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039962)

Not Available

Nutrient (HMDB: HMDB0039962)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	109 - 111 °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	0.0011 g/L	ALOGPS
logP	4.05	ALOGPS
logP	2.74	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	8.88	ChemAxon
pKa (Strongest Basic)	10.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	156.43 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	188.33 m³·mol⁻¹	ChemAxon
Polarizability	72.65 Å³	ChemAxon
Number of Rings	3	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]+	239.002	30932474
DeepCCS	[M-H]-	237.177	30932474
DeepCCS	[M-2H]-	270.418	30932474
DeepCCS	[M+Na]+	244.608	30932474
AllCCS	[M+H]+	249.8	32859911
AllCCS	[M+H-H2O]+	249.1	32859911
AllCCS	[M+NH4]+	250.4	32859911
AllCCS	[M+Na]+	250.6	32859911
AllCCS	[M-H]-	227.6	32859911
AllCCS	[M+Na-2H]-	231.0	32859911
AllCCS	[M+HCOO]-	234.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N1,N5,N10-Tris-trans-p-coumaroylspermine	NCCCN(CCCCN(CCCNC(=O)\C=C\C1=CC=C(O)C=C1)C(=O)\C=C\C1=CC=C(O)C=C1)C(=O)\C=C\C1=CC=C(O)C=C1	7924.7	Standard polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine	NCCCN(CCCCN(CCCNC(=O)\C=C\C1=CC=C(O)C=C1)C(=O)\C=C\C1=CC=C(O)C=C1)C(=O)\C=C\C1=CC=C(O)C=C1	3715.1	Standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine	NCCCN(CCCCN(CCCNC(=O)\C=C\C1=CC=C(O)C=C1)C(=O)\C=C\C1=CC=C(O)C=C1)C(=O)\C=C\C1=CC=C(O)C=C1	7010.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N1,N5,N10-Tris-trans-p-coumaroylspermine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCN(CCCCN(CCCN)C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)/C=C/C2=CC=C(O)C=C2)C=C1	6417.0	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(CCCN)C(=O)/C=C/C2=CC=C(O)C=C2)CCCNC(=O)/C=C/C2=CC=C(O)C=C2)C=C1	6417.5	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCN)CCCCN(CCCNC(=O)/C=C/C2=CC=C(O)C=C2)C(=O)/C=C/C2=CC=C(O)C=C2)C=C1	6417.3	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,1TMS,isomer #4	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	6603.3	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,1TMS,isomer #5	C[Si](C)(C)N(CCCN(CCCCN(CCCN)C(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	6396.0	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCN(CCCCN(CCCN)C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)/C=C/C2=CC=C(O)C=C2)C=C1	6342.6	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TMS,isomer #10	C[Si](C)(C)N(CCCN(CCCCN(CCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C	6734.2	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TMS,isomer #11	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	6532.1	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCN(CCCCN(CCCN)C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	6342.6	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TMS,isomer #3	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	6525.4	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCN(CCCCN(CCCN)C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	6331.4	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCN)CCCCN(CCCNC(=O)/C=C/C2=CC=C(O)C=C2)C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	6342.1	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TMS,isomer #6	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	6524.0	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(CCCN)C(=O)/C=C/C2=CC=C(O)C=C2)CCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	6331.2	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TMS,isomer #8	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	6524.0	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCN)CCCCN(CCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)C(=O)/C=C/C2=CC=C(O)C=C2)C=C1	6331.2	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCN(CCCCN(CCCN)C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	6309.9	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)/C=C/C2=CC=C(O)C=C2)CCCNC(=O)/C=C/C2=CC=C(O)C=C2)C=C1	6663.8	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,3TMS,isomer #11	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	6456.7	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(CCCNC(=O)/C=C/C2=CC=C(O)C=C2)C(=O)/C=C/C2=CC=C(O)C=C2)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1	6663.8	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,3TMS,isomer #13	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	6456.7	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,3TMS,isomer #14	C[Si](C)(C)N(CCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	6690.9	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,3TMS,isomer #2	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	6462.5	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCN)CCCCN(CCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)/C=C/C2=CC=C(O)C=C2)C=C1	6289.5	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,3TMS,isomer #4	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	6462.4	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(CCCN)C(=O)/C=C/C2=CC=C(O)C=C2)CCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C=C1	6289.6	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)/C=C/C2=CC=C(O)C=C2)C=C1	6663.8	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,3TMS,isomer #7	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	6457.0	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,3TMS,isomer #8	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	6461.7	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCN)CCCCN(CCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	6289.4	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCN(CCCCN(CCCN)C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)/C=C/C2=CC=C(O)C=C2)C=C1	6653.0	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(CCCN)C(=O)/C=C/C2=CC=C(O)C=C2)CCCNC(=O)/C=C/C2=CC=C(O)C=C2)C=C1	6653.8	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCN)CCCCN(CCCNC(=O)/C=C/C2=CC=C(O)C=C2)C(=O)/C=C/C2=CC=C(O)C=C2)C=C1	6653.8	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	6833.7	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCN(CCCCN(CCCN)C(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	6637.6	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCN(CCCCN(CCCN)C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)/C=C/C2=CC=C(O)C=C2)C=C1	6850.0	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCCN(CCCCN(CCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	7169.4	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	6999.1	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCN(CCCCN(CCCN)C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1	6850.0	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	7055.9	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCN(CCCCN(CCCN)C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=C1	6822.0	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCN)CCCCN(CCCNC(=O)/C=C/C2=CC=C(O)C=C2)C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1	6850.0	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	7055.6	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(CCCN)C(=O)/C=C/C2=CC=C(O)C=C2)CCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=C1	6821.9	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	7055.3	Semi standard non polar	33892256
N1,N5,N10-Tris-trans-p-coumaroylspermine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCN)CCCCN(CCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C(=O)/C=C/C2=CC=C(O)C=C2)C=C1	6822.0	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 - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-5931430000-74d011a0ce48c9b3af11	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine GC-MS (TMS_3_8) - 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 - N1,N5,N10-Tris-trans-p-coumaroylspermine 10V, Positive-QTOF	splash10-002f-1120914000-e5c25a87eb963eb204e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine 20V, Positive-QTOF	splash10-004m-2343900000-53a81811bd592d4aef3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine 40V, Positive-QTOF	splash10-05r0-9574110000-319d1ba5e18421f1b302	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine 10V, Negative-QTOF	splash10-000i-0200119000-3d6e66037a5cc1f0321b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine 20V, Negative-QTOF	splash10-02tl-0733964000-9cd5e9aef04d12c12e37	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine 40V, Negative-QTOF	splash10-03xr-4954330000-8af597fd8f6c9c312724	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine 10V, Positive-QTOF	splash10-00dm-0300309000-18c29d83d2e39edd9ee1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine 20V, Positive-QTOF	splash10-0aba-0611795000-38f587db985359a7a1da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine 40V, Positive-QTOF	splash10-00kb-1849211000-d7d652cb5b10b5105e1e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine 10V, Negative-QTOF	splash10-000i-0000419000-7d834e42de409f8d5f0b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine 20V, Negative-QTOF	splash10-014i-0930321000-82d846ca481aba6d3053	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N5,N10-Tris-trans-p-coumaroylspermine 40V, Negative-QTOF	splash10-014i-0911210000-3031c67f07018111f138	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

FDB019625

KNApSAcK ID

C00058106

Chemspider ID

9083645

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10908386

PDB ID

Not Available

ChEBI ID

176269

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 N1,N5,N10-Tris-trans-p-coumaroylspermine (HMDB0039962)

MOL for HMDB0039962 (N1,N5,N10-Tris-trans-p-coumaroylspermine)

3D MOL for HMDB0039962 (N1,N5,N10-Tris-trans-p-coumaroylspermine)

3D SDF for HMDB0039962 (N1,N5,N10-Tris-trans-p-coumaroylspermine)

3D-SDF for HMDB0039962 (N1,N5,N10-Tris-trans-p-coumaroylspermine)

PDB for HMDB0039962 (N1,N5,N10-Tris-trans-p-coumaroylspermine)

3D PDB for HMDB0039962 (N1,N5,N10-Tris-trans-p-coumaroylspermine)

SMILES for HMDB0039962 (N1,N5,N10-Tris-trans-p-coumaroylspermine)

INCHI for HMDB0039962 (N1,N5,N10-Tris-trans-p-coumaroylspermine)

Structure for HMDB0039962 (N1,N5,N10-Tris-trans-p-coumaroylspermine)

3D Structure for HMDB0039962 (N1,N5,N10-Tris-trans-p-coumaroylspermine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra