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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:11:37 UTC

Update Date

2022-03-07 02:53:43 UTC

HMDB ID

HMDB0033460

Secondary Accession Numbers

HMDB33460

Metabolite Identification

Common Name

4-Hydroxycinnamoylagmatine

Description

4-Hydroxycinnamoylagmatine, also known as trans-coumaroylagmatine, 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. 4-Hydroxycinnamoylagmatine has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make 4-hydroxycinnamoylagmatine a potential biomarker for the consumption of these foods. 4-Hydroxycinnamoylagmatine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 4-Hydroxycinnamoylagmatine.

Structure

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

HMDB0033460
     RDKit          3D
4-Hydroxycinnamoylagmatine
 40 40  0  0  0  0  0  0  0  0999 V2000
   -5.9240   -0.0250   -1.4462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595    0.3994   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0304    1.6877    0.1439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -0.4711    0.6139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -0.0302    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    0.2703    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -1.0130   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -1.1569   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821   -0.8054   -1.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    0.4690   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    1.5203   -0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.6917   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -0.2887   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -0.0566    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322   -1.1566    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355   -0.9705    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956    0.2896    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9474    0.4427    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.3977    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325    1.2032    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683   -0.9712   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4852    2.3525   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694    2.0294    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354   -1.4680    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    0.8833    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -0.8446    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832    0.6031    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301    1.1131   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -1.3626   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -1.7771    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -0.6169   -2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -2.2413   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -1.6161   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269    1.7354   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -1.3104   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -2.1414   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7770   -1.8493    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6366    0.6043    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    2.3761    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379    2.1044    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END


  Mrv0541 02241209202D          

 20 20  0  0  0  0            999 V2000
    0.0021   -0.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703    0.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853   -0.8277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    0.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033460

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=N)NCCCCNC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/b8-5+

> <INCHI_KEY>
AKIHYQWCLCDMMI-VMPITWQZSA-N

> <FORMULA>
C14H20N4O2

> <MOLECULAR_WEIGHT>
276.3342

> <EXACT_MASS>
276.158625904

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.935679747006805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.31499429760667114

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.089945711064704

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.416651949882729

> <JCHEM_PKA_STRONGEST_BASIC>
12.224906973793253

> <JCHEM_POLAR_SURFACE_AREA>
111.23

> <JCHEM_REFRACTIVITY>
89.93410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033460
     RDKit          3D
4-Hydroxycinnamoylagmatine
 40 40  0  0  0  0  0  0  0  0999 V2000
   -5.9240   -0.0250   -1.4462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595    0.3994   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0304    1.6877    0.1439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -0.4711    0.6139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -0.0302    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    0.2703    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -1.0130   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -1.1569   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821   -0.8054   -1.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    0.4690   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    1.5203   -0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.6917   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -0.2887   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -0.0566    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322   -1.1566    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355   -0.9705    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956    0.2896    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9474    0.4427    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.3977    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325    1.2032    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683   -0.9712   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4852    2.3525   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694    2.0294    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354   -1.4680    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    0.8833    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -0.8446    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832    0.6031    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301    1.1131   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -1.3626   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -1.7771    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -0.6169   -2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -2.2413   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -1.6161   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269    1.7354   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -1.3104   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -2.1414   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7770   -1.8493    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6366    0.6043    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    2.3761    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379    2.1044    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  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  N   UNK     0       0.004  -0.005   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.331   0.765   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.665  -0.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.998   0.765   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.333  -0.005   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -6.665   0.765   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -7.999  -0.005   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -7.999  -1.545   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -9.334   0.765   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.336   0.767   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.671   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.333   2.307   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.003   0.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.338   0.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.338  -1.537   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.670  -2.307   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.999  -1.537   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.999   0.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.670   0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.334  -2.307   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   14   18                                                       
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0033460
HETATM    1  N1  UNL     1      -5.924  -0.025  -1.446  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.659   0.399  -0.269  1.00  0.00           C  
HETATM    3  N2  UNL     1      -6.030   1.688   0.144  1.00  0.00           N  
HETATM    4  N3  UNL     1      -4.980  -0.471   0.614  1.00  0.00           N  
HETATM    5  C2  UNL     1      -3.878  -0.030   1.431  1.00  0.00           C  
HETATM    6  C3  UNL     1      -2.726   0.270   0.412  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.494  -1.013  -0.266  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.520  -1.157  -1.357  1.00  0.00           C  
HETATM    9  N4  UNL     1      -0.182  -0.805  -1.014  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.305   0.469  -0.724  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.407   1.520  -0.752  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.699   0.692  -0.358  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.562  -0.289  -0.281  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.967  -0.057   0.089  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.832  -1.157   0.160  1.00  0.00           C  
HETATM   16  C11 UNL     1       6.136  -0.971   0.496  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.596   0.290   0.764  1.00  0.00           C  
HETATM   18  O2  UNL     1       7.947   0.443   1.108  1.00  0.00           O  
HETATM   19  C13 UNL     1       5.775   1.398   0.705  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.432   1.203   0.358  1.00  0.00           C  
HETATM   21  H1  UNL     1      -5.668  -0.971  -1.795  1.00  0.00           H  
HETATM   22  H2  UNL     1      -6.485   2.352  -0.518  1.00  0.00           H  
HETATM   23  H3  UNL     1      -5.869   2.029   1.115  1.00  0.00           H  
HETATM   24  H4  UNL     1      -5.335  -1.468   0.631  1.00  0.00           H  
HETATM   25  H5  UNL     1      -4.055   0.883   1.989  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.552  -0.845   2.106  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.883   0.603   1.071  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.030   1.113  -0.210  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.510  -1.363  -0.672  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.300  -1.777   0.571  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.849  -0.617  -2.300  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.527  -2.241  -1.727  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.497  -1.616  -0.982  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.027   1.735  -0.139  1.00  0.00           H  
HETATM   35  H15 UNL     1       2.277  -1.310  -0.486  1.00  0.00           H  
HETATM   36  H16 UNL     1       4.412  -2.141  -0.064  1.00  0.00           H  
HETATM   37  H17 UNL     1       6.777  -1.849   0.542  1.00  0.00           H  
HETATM   38  H18 UNL     1       8.637   0.604   0.393  1.00  0.00           H  
HETATM   39  H19 UNL     1       6.150   2.376   0.917  1.00  0.00           H  
HETATM   40  H20 UNL     1       3.838   2.104   0.328  1.00  0.00           H  
CONECT    1    2    2   21
CONECT    2    3    4
CONECT    3   22   23
CONECT    4    5   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33
CONECT   10   11   11   12
CONECT   12   13   13   34
CONECT   13   14   35
CONECT   14   15   15   20
CONECT   15   16   36
CONECT   16   17   17   37
CONECT   17   18   19
CONECT   18   38
CONECT   19   20   20   39
CONECT   20   40
END

HMDB0033460
     RDKit          3D
4-Hydroxycinnamoylagmatine
 40 40  0  0  0  0  0  0  0  0999 V2000
   -5.9240   -0.0250   -1.4462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595    0.3994   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0304    1.6877    0.1439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -0.4711    0.6139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -0.0302    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    0.2703    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -1.0130   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -1.1569   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821   -0.8054   -1.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    0.4690   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    1.5203   -0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.6917   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -0.2887   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -0.0566    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322   -1.1566    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355   -0.9705    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956    0.2896    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9474    0.4427    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.3977    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325    1.2032    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683   -0.9712   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4852    2.3525   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694    2.0294    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354   -1.4680    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    0.8833    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -0.8446    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832    0.6031    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301    1.1131   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -1.3626   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -1.7771    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -0.6169   -2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -2.2413   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -1.6161   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269    1.7354   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -1.3104   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -2.1414   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7770   -1.8493    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6366    0.6043    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    2.3761    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379    2.1044    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-Coumaroylagmatine	ChEBI
(e)-N-(4-Guanidinobutyl)-4-hydroxycinnamamide	ChEBI
1-(trans-4'-Hydroxycinnamoylamino)-4-guanidinobutane	ChEBI
trans-Coumaroylagmatine	ChEBI
trans-p-Coumaroylagmatine	ChEBI
N-(4-Guanidinobutyl)-4-hydroxycinnamide	Kegg
N-(4-Guanidinobutyl)-4-hydroxycinnamamide	Kegg
cis-P-Coumaroylagmatine	HMDB
N1-trans-P-Coumaroylagmatine	HMDB

Chemical Formula

C₁₄H₂₀N₄O₂

Average Molecular Weight

276.3342

Monoisotopic Molecular Weight

276.158625904

IUPAC Name

(2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxyphenyl)prop-2-enamide

Traditional Name

(2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxyphenyl)prop-2-enamide

CAS Registry Number

7295-86-5

SMILES

NC(=N)NCCCCNC(=O)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/b8-5+

InChI Key

AKIHYQWCLCDMMI-VMPITWQZSA-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
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboximidamide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

p-coumaroylagmatine (CHEBI:86080 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033460)
Cytoplasm (HMDB: HMDB0033460)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033460)

Source

Exogenous

Food

Food (HMDB: HMDB0033460)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0033460)
Poaceae (HMDB: HMDB0033460)

Not Available

Nutrient (HMDB: HMDB0033460)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	215 - 217 °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	0.21 g/L	ALOGPS
logP	0.93	ALOGPS
logP	0.31	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.42	ChemAxon
pKa (Strongest Basic)	12.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	111.23 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	89.93 m³·mol⁻¹	ChemAxon
Polarizability	30.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	171.557	30932474
DeepCCS	[M-H]-	169.199	30932474
DeepCCS	[M-2H]-	202.086	30932474
DeepCCS	[M+Na]+	177.651	30932474
AllCCS	[M+H]+	162.8	32859911
AllCCS	[M+H-H2O]+	159.6	32859911
AllCCS	[M+NH4]+	165.8	32859911
AllCCS	[M+Na]+	166.6	32859911
AllCCS	[M-H]-	167.6	32859911
AllCCS	[M+Na-2H]-	168.0	32859911
AllCCS	[M+HCOO]-	168.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxycinnamoylagmatine	NC(=N)NCCCCNC(=O)\C=C\C1=CC=C(O)C=C1	4445.2	Standard polar	33892256
4-Hydroxycinnamoylagmatine	NC(=N)NCCCCNC(=O)\C=C\C1=CC=C(O)C=C1	2740.8	Standard non polar	33892256
4-Hydroxycinnamoylagmatine	NC(=N)NCCCCNC(=O)\C=C\C1=CC=C(O)C=C1	3399.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxycinnamoylagmatine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNC(=N)N)C=C1	3184.5	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,1TMS,isomer #2	C[Si](C)(C)NC(=N)NCCCCNC(=O)/C=C/C1=CC=C(O)C=C1	3288.9	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,1TMS,isomer #3	C[Si](C)(C)N=C(N)NCCCCNC(=O)/C=C/C1=CC=C(O)C=C1	3157.6	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,1TMS,isomer #4	C[Si](C)(C)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=N)N	3216.9	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,1TMS,isomer #5	C[Si](C)(C)N(CCCCNC(=N)N)C(=O)/C=C/C1=CC=C(O)C=C1	3143.3	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #1	C[Si](C)(C)NC(=N)NCCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	3370.2	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #1	C[Si](C)(C)NC(=N)NCCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	3152.8	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #10	C[Si](C)(C)N=C(N)NCCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C	3084.5	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #10	C[Si](C)(C)N=C(N)NCCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C	3037.5	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #11	C[Si](C)(C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)C(=N)N	3208.1	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #11	C[Si](C)(C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)C(=N)N	3053.4	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNC(=N)N)[Si](C)(C)C)C=C1	3150.9	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNC(=N)N)[Si](C)(C)C)C=C1	2852.3	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(C(=N)N)[Si](C)(C)C)C=C1	3255.8	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(C(=N)N)[Si](C)(C)C)C=C1	3161.8	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #4	C[Si](C)(C)N=C(N)NCCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	3167.5	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #4	C[Si](C)(C)N=C(N)NCCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	3091.0	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #5	C[Si](C)(C)N(C(=N)NCCCCNC(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C	3383.7	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #5	C[Si](C)(C)N(C(=N)NCCCCNC(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C	3341.3	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #6	C[Si](C)(C)N=C(NCCCCNC(=O)/C=C/C1=CC=C(O)C=C1)N[Si](C)(C)C	3253.5	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #6	C[Si](C)(C)N=C(NCCCCNC(=O)/C=C/C1=CC=C(O)C=C1)N[Si](C)(C)C	3214.7	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #7	C[Si](C)(C)NC(=N)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C	3335.4	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #7	C[Si](C)(C)NC(=N)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C	3327.4	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #8	C[Si](C)(C)NC(=N)NCCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C	3287.4	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #8	C[Si](C)(C)NC(=N)NCCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C	3086.6	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #9	C[Si](C)(C)N=C(N)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C	3184.3	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TMS,isomer #9	C[Si](C)(C)N=C(N)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C	3159.0	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3351.1	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3284.8	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #10	C[Si](C)(C)N(CCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)/C=C/C1=CC=C(O)C=C1	3258.5	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #10	C[Si](C)(C)N(CCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)/C=C/C1=CC=C(O)C=C1	3224.1	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #11	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C	3236.7	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #11	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C	3186.3	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #12	C[Si](C)(C)N=C(NCCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)N[Si](C)(C)C	3182.3	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #12	C[Si](C)(C)N=C(NCCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)N[Si](C)(C)C	3077.7	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #13	C[Si](C)(C)NC(=N)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3252.5	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #13	C[Si](C)(C)NC(=N)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3207.3	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #14	C[Si](C)(C)N=C(N)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3097.7	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #14	C[Si](C)(C)N=C(N)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3023.4	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #2	C[Si](C)(C)N=C(NCCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	3239.7	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #2	C[Si](C)(C)N=C(NCCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	3073.5	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #3	C[Si](C)(C)NC(=N)N(CCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3314.8	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #3	C[Si](C)(C)NC(=N)N(CCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3277.8	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #4	C[Si](C)(C)NC(=N)NCCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3254.6	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #4	C[Si](C)(C)NC(=N)NCCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2943.5	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=N)N)[Si](C)(C)C)[Si](C)(C)C)C=C1	3146.3	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=N)N)[Si](C)(C)C)[Si](C)(C)C)C=C1	2977.2	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #6	C[Si](C)(C)N=C(N)NCCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3061.2	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #6	C[Si](C)(C)N=C(N)NCCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2893.5	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #7	C[Si](C)(C)N=C(N)N(CCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3184.3	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #7	C[Si](C)(C)N=C(N)N(CCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3070.3	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #8	C[Si](C)(C)N=C(NCCCCNC(=O)/C=C/C1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3280.5	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #8	C[Si](C)(C)N=C(NCCCCNC(=O)/C=C/C1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3251.9	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #9	C[Si](C)(C)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=N)N([Si](C)(C)C)[Si](C)(C)C	3325.1	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TMS,isomer #9	C[Si](C)(C)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=N)N([Si](C)(C)C)[Si](C)(C)C	3455.2	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3235.1	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3077.1	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #10	C[Si](C)(C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)C(=N)N([Si](C)(C)C)[Si](C)(C)C	3232.7	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #10	C[Si](C)(C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)C(=N)N([Si](C)(C)C)[Si](C)(C)C	3311.8	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #11	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3180.4	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #11	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3032.9	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3321.7	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3384.2	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #3	C[Si](C)(C)N=C(NCCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3277.5	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #3	C[Si](C)(C)N=C(NCCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3098.0	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3251.1	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3015.8	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #5	C[Si](C)(C)N=C(NCCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N[Si](C)(C)C	3172.4	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #5	C[Si](C)(C)N=C(NCCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N[Si](C)(C)C	2846.0	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #6	C[Si](C)(C)NC(=N)N(CCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3224.7	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #6	C[Si](C)(C)NC(=N)N(CCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3044.8	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #7	C[Si](C)(C)N=C(N)N(CCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3124.2	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #7	C[Si](C)(C)N=C(N)N(CCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	2884.9	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #8	C[Si](C)(C)N=C(N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3282.8	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #8	C[Si](C)(C)N=C(N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3241.8	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #9	C[Si](C)(C)N=C(NCCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3199.0	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TMS,isomer #9	C[Si](C)(C)N=C(NCCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3080.6	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3245.8	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3157.0	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,5TMS,isomer #2	C[Si](C)(C)N=C(NCCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3213.3	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,5TMS,isomer #2	C[Si](C)(C)N=C(NCCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2876.3	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,5TMS,isomer #3	C[Si](C)(C)N=C(N(CCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3314.2	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,5TMS,isomer #3	C[Si](C)(C)N=C(N(CCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3064.1	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,5TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3187.5	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,5TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	2848.5	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,5TMS,isomer #5	C[Si](C)(C)N=C(N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3222.7	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,5TMS,isomer #5	C[Si](C)(C)N=C(N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3075.9	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,6TMS,isomer #1	C[Si](C)(C)N=C(N(CCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3253.4	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,6TMS,isomer #1	C[Si](C)(C)N=C(N(CCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2930.1	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNC(=N)N)C=C1	3444.2	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=N)NCCCCNC(=O)/C=C/C1=CC=C(O)C=C1	3522.5	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N)NCCCCNC(=O)/C=C/C1=CC=C(O)C=C1	3442.3	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=N)N	3438.4	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCCNC(=N)N)C(=O)/C=C/C1=CC=C(O)C=C1	3386.6	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NCCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3875.1	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NCCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3558.1	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(N)NCCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3555.3	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(N)NCCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3394.9	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)C(=N)N	3644.3	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)C(=N)N	3425.9	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNC(=N)N)[Si](C)(C)C(C)(C)C)C=C1	3578.6	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNC(=N)N)[Si](C)(C)C(C)(C)C)C=C1	3254.8	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(C(=N)N)[Si](C)(C)C(C)(C)C)C=C1	3761.1	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(C(=N)N)[Si](C)(C)C(C)(C)C)C=C1	3551.7	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)NCCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3688.7	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)NCCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3488.7	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=N)NCCCCNC(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3795.9	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=N)NCCCCNC(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3689.1	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(NCCCCNC(=O)/C=C/C1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	3736.0	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(NCCCCNC(=O)/C=C/C1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	3597.6	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=N)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3774.8	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=N)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3704.2	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=N)NCCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3726.2	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=N)NCCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3461.5	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(N)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3653.8	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(N)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3516.8	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4045.4	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3835.5	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)/C=C/C1=CC=C(O)C=C1	3914.3	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)/C=C/C1=CC=C(O)C=C1	3772.2	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3917.8	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3736.7	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(NCCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3851.5	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(NCCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3592.0	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=N)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3920.4	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=N)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3756.2	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C(N)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3802.4	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C(N)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3542.6	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	3946.3	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	3633.4	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(CCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4053.7	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(CCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3841.3	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=N)NCCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3939.7	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=N)NCCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3516.6	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=N)N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3854.6	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=N)N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3544.0	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N)NCCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3760.8	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N)NCCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3436.2	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)N(CCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3909.7	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)N(CCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3608.9	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(NCCCCNC(=O)/C=C/C1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3945.3	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(NCCCCNC(=O)/C=C/C1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3802.1	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3988.4	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3991.9	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4098.2	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3767.1	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4090.8	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4014.4	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4040.7	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3653.3	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4240.7	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4080.6	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NCCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4161.5	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NCCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3782.3	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4139.3	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3699.9	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(NCCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4052.9	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(NCCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3498.1	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)N(CCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4122.0	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)N(CCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3730.6	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)N(CCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4061.6	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)N(CCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3530.6	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4144.2	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3965.7	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(NCCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4055.2	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(NCCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3734.0	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4314.4	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3947.8	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4238.1	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3657.7	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N(CCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4376.4	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N(CCCCNC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3943.8	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4268.0	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCN(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3595.4	Standard non polar	33892256
4-Hydroxycinnamoylagmatine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4260.3	Semi standard non polar	33892256
4-Hydroxycinnamoylagmatine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3903.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxycinnamoylagmatine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-5900000000-dae641a9d8c5b411bb43	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxycinnamoylagmatine GC-MS (1 TMS) - 70eV, Positive	splash10-022d-8692000000-f43d311d6603321aa819	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxycinnamoylagmatine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxycinnamoylagmatine 10V, Positive-QTOF	splash10-004i-1940000000-073108419d02e5ccd9ef	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxycinnamoylagmatine 20V, Positive-QTOF	splash10-03fr-5900000000-c7ebd6eb8c81870020b6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxycinnamoylagmatine 40V, Positive-QTOF	splash10-03di-9200000000-b958fc502e80b5e61211	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxycinnamoylagmatine 10V, Negative-QTOF	splash10-0059-1290000000-e3ee5ea565154da32314	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxycinnamoylagmatine 20V, Negative-QTOF	splash10-0a59-7690000000-fe62d436c3fdfc1a6c0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxycinnamoylagmatine 40V, Negative-QTOF	splash10-0006-9200000000-584c6befeed25249f330	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxycinnamoylagmatine 10V, Negative-QTOF	splash10-004i-0090000000-41147c37d92a3746a6f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxycinnamoylagmatine 20V, Negative-QTOF	splash10-05po-4790000000-42b3634d1f55c434820d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxycinnamoylagmatine 40V, Negative-QTOF	splash10-014i-3900000000-1b0829f370c10adaa199	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxycinnamoylagmatine 10V, Positive-QTOF	splash10-004i-0090000000-83528a2538e0340b9e70	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxycinnamoylagmatine 20V, Positive-QTOF	splash10-001i-1390000000-14620c18029a5c5b18ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxycinnamoylagmatine 40V, Positive-QTOF	splash10-014i-5900000000-fbb62a538d059fea29b9	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280691

PDB ID

Not Available

ChEBI ID

86080

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 4-Hydroxycinnamoylagmatine (HMDB0033460)

MOL for HMDB0033460 (4-Hydroxycinnamoylagmatine)

3D MOL for HMDB0033460 (4-Hydroxycinnamoylagmatine)

3D SDF for HMDB0033460 (4-Hydroxycinnamoylagmatine)

3D-SDF for HMDB0033460 (4-Hydroxycinnamoylagmatine)

PDB for HMDB0033460 (4-Hydroxycinnamoylagmatine)

3D PDB for HMDB0033460 (4-Hydroxycinnamoylagmatine)

SMILES for HMDB0033460 (4-Hydroxycinnamoylagmatine)

INCHI for HMDB0033460 (4-Hydroxycinnamoylagmatine)

Structure for HMDB0033460 (4-Hydroxycinnamoylagmatine)

3D Structure for HMDB0033460 (4-Hydroxycinnamoylagmatine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra