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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:21:05 UTC

Update Date

2022-03-07 02:55:11 UTC

HMDB ID

HMDB0037107

Secondary Accession Numbers

HMDB37107

Metabolite Identification

Common Name

N1-trans-Feruloylagmatine

Description

N1-trans-Feruloylagmatine belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. N1-trans-Feruloylagmatine has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and wheats (Triticum). This could make N1-trans-feruloylagmatine a potential biomarker for the consumption of these foods. N1-trans-Feruloylagmatine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on N1-trans-Feruloylagmatine.

Structure

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

HMDB0037107
     RDKit          3D
N1-trans-Feruloylagmatine
 44 44  0  0  0  0  0  0  0  0999 V2000
   -6.0948    2.1710    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5708    1.2916    0.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7987    0.5343   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332    0.5427   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -0.2265   -1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -0.1369   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.8193   -1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932   -0.7114   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -1.4127   -2.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    0.1232   -0.7740 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    0.1818   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -1.1703   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116   -1.1655   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -0.1916    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452   -0.1829    0.8353 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7133    0.7017    1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8417    1.9626    1.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657    0.2221    3.0398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3163   -1.0298   -1.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6992   -1.0797   -2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4355   -0.3037   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7992   -0.3584   -1.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5580    3.0047    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408    1.7348    2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9919    2.6752    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    1.1859    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    0.5275   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -1.4850   -2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    0.7429   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.4855   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.9728   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -1.3782    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -1.9946   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115   -2.2218   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632   -0.9445   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -0.3905    1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471    0.8452    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517   -0.7804    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5128    2.3252    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0345   -0.3244    3.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268    0.4231    3.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769   -1.6552   -2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1598   -1.7347   -2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2683   -0.9559   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 16 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
M  END

  Mrv0541 02241210182D          

 22 22  0  0  0  0            999 V2000
   -0.3554   -0.0028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277    0.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427   -0.8278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578    0.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277   -0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427    0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578   -0.0028    0.0000 C   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
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037107

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)NCCCCNC(N)=N)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/b7-5+

> <INCHI_KEY>
UBMDAKWARMURDL-FNORWQNLSA-N

> <FORMULA>
C15H22N4O3

> <MOLECULAR_WEIGHT>
306.3602

> <EXACT_MASS>
306.16919059

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.869802663533505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.19006887923461932

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.849938691336977

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.884062846982852

> <JCHEM_PKA_STRONGEST_BASIC>
12.225257228735378

> <JCHEM_POLAR_SURFACE_AREA>
120.46000000000001

> <JCHEM_REFRACTIVITY>
96.3973

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037107
     RDKit          3D
N1-trans-Feruloylagmatine
 44 44  0  0  0  0  0  0  0  0999 V2000
   -6.0948    2.1710    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5708    1.2916    0.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7987    0.5343   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332    0.5427   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -0.2265   -1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -0.1369   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.8193   -1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932   -0.7114   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -1.4127   -2.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    0.1232   -0.7740 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    0.1818   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -1.1703   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116   -1.1655   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -0.1916    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452   -0.1829    0.8353 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7133    0.7017    1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8417    1.9626    1.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657    0.2221    3.0398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3163   -1.0298   -1.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6992   -1.0797   -2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4355   -0.3037   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7992   -0.3584   -1.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5580    3.0047    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408    1.7348    2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9919    2.6752    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    1.1859    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    0.5275   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -1.4850   -2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    0.7429   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.4855   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.9728   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -1.3782    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -1.9946   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115   -2.2218   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632   -0.9445   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -0.3905    1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471    0.8452    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517   -0.7804    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5128    2.3252    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0345   -0.3244    3.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268    0.4231    3.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769   -1.6552   -2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1598   -1.7347   -2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2683   -0.9559   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 16 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  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      -0.663  -0.005   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.998   0.765   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.333  -0.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.665   0.765   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.000  -0.005   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -7.332   0.765   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -8.666  -0.005   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -8.666  -1.545   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0     -10.001   0.765   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.669   0.765   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.003  -0.005   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.669   2.307   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.335   0.765   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.670  -0.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.670  -1.545   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.002  -2.307   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.332  -1.545   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.332  -0.005   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.002   0.765   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.666  -2.307   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.666   0.765   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.001  -0.005   0.000  0.00  0.00           C+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   21                                                  
CONECT   19   14   18                                                       
CONECT   20   17                                                            
CONECT   21   18   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0037107
HETATM    1  C1  UNL     1      -6.095   2.171   1.576  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.571   1.292   0.610  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.799   0.534  -0.238  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.433   0.543  -0.245  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.639  -0.227  -1.106  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.185  -0.137  -1.025  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.373  -0.819  -1.790  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.093  -0.711  -1.689  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.774  -1.413  -2.473  1.00  0.00           O  
HETATM   10  N1  UNL     1       0.736   0.123  -0.774  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.182   0.182  -0.717  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.708  -1.170  -0.350  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.212  -1.165  -0.294  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.680  -0.192   0.736  1.00  0.00           C  
HETATM   15  N2  UNL     1       6.145  -0.183   0.835  1.00  0.00           N  
HETATM   16  C12 UNL     1       6.713   0.702   1.780  1.00  0.00           C  
HETATM   17  N3  UNL     1       6.842   1.963   1.538  1.00  0.00           N  
HETATM   18  N4  UNL     1       7.166   0.222   3.040  1.00  0.00           N  
HETATM   19  C13 UNL     1      -4.316  -1.030  -1.986  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.699  -1.080  -2.024  1.00  0.00           C  
HETATM   21  C15 UNL     1      -6.435  -0.304  -1.156  1.00  0.00           C  
HETATM   22  O3  UNL     1      -7.799  -0.358  -1.200  1.00  0.00           O  
HETATM   23  H1  UNL     1      -5.558   3.005   1.045  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.441   1.735   2.331  1.00  0.00           H  
HETATM   25  H3  UNL     1      -6.992   2.675   2.035  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.930   1.186   0.460  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.761   0.527  -0.296  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.817  -1.485  -2.520  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.233   0.743  -0.089  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.534   0.485  -1.746  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.536   0.973  -0.039  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.348  -1.378   0.689  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.390  -1.995  -1.011  1.00  0.00           H  
HETATM   34  H12 UNL     1       4.511  -2.222  -0.040  1.00  0.00           H  
HETATM   35  H13 UNL     1       4.663  -0.945  -1.298  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.209  -0.391   1.706  1.00  0.00           H  
HETATM   37  H15 UNL     1       4.447   0.845   0.354  1.00  0.00           H  
HETATM   38  H16 UNL     1       6.752  -0.780   0.258  1.00  0.00           H  
HETATM   39  H17 UNL     1       6.513   2.325   0.616  1.00  0.00           H  
HETATM   40  H18 UNL     1       8.035  -0.324   3.081  1.00  0.00           H  
HETATM   41  H19 UNL     1       6.627   0.423   3.890  1.00  0.00           H  
HETATM   42  H20 UNL     1      -3.777  -1.655  -2.684  1.00  0.00           H  
HETATM   43  H21 UNL     1      -6.160  -1.735  -2.742  1.00  0.00           H  
HETATM   44  H22 UNL     1      -8.268  -0.956  -1.855  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   26
CONECT    5    6   19   19
CONECT    6    7    7   27
CONECT    7    8   28
CONECT    8    9    9   10
CONECT   10   11   29
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   15   36   37
CONECT   15   16   38
CONECT   16   17   17   18
CONECT   17   39
CONECT   18   40   41
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   21   22
CONECT   22   44
END

HMDB0037107
     RDKit          3D
N1-trans-Feruloylagmatine
 44 44  0  0  0  0  0  0  0  0999 V2000
   -6.0948    2.1710    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5708    1.2916    0.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7987    0.5343   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332    0.5427   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -0.2265   -1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -0.1369   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.8193   -1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932   -0.7114   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -1.4127   -2.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    0.1232   -0.7740 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    0.1818   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -1.1703   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116   -1.1655   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -0.1916    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452   -0.1829    0.8353 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7133    0.7017    1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8417    1.9626    1.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657    0.2221    3.0398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3163   -1.0298   -1.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6992   -1.0797   -2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4355   -0.3037   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7992   -0.3584   -1.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5580    3.0047    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408    1.7348    2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9919    2.6752    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    1.1859    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    0.5275   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -1.4850   -2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    0.7429   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.4855   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.9728   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -1.3782    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -1.9946   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115   -2.2218   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632   -0.9445   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -0.3905    1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471    0.8452    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517   -0.7804    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5128    2.3252    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0345   -0.3244    3.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268    0.4231    3.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769   -1.6552   -2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1598   -1.7347   -2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2683   -0.9559   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 16 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(trans-4'-Hydroxy-3'-methoxycinnamoylamino)-4-guanidinobutane	ChEBI
N1-trans-Feruloylagmatine	ChEBI

Chemical Formula

C₁₅H₂₂N₄O₃

Average Molecular Weight

306.3602

Monoisotopic Molecular Weight

306.16919059

IUPAC Name

(2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

Traditional Name

(2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)NCCCCNC(N)=N)=CC=C1O

InChI Identifier

InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/b7-5+

InChI Key

UBMDAKWARMURDL-FNORWQNLSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Cinnamic acid amide
Hydroxycinnamic acid or derivatives
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Ether
Carboxylic acid derivative
Carboximidamide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

alkaloid (CHEBI:75544 )
4-hydroxy-3-methoxycinnamoylagmatine (CHEBI:75544 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037107)
Cytoplasm (HMDB: HMDB0037107)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037107)

Source

Exogenous

Exogenous (HMDB: HMDB0037107)

Food

Food (HMDB: HMDB0037107)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Wheat (FooDB: FOOD00561)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0037107)
Poaceae (HMDB: HMDB0037107)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037107)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	0.84	ALOGPS
logP	0.19	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.88	ChemAxon
pKa (Strongest Basic)	12.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	120.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.4 m³·mol⁻¹	ChemAxon
Polarizability	33.87 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]+	171.732	30932474
DeepCCS	[M-H]-	169.374	30932474
DeepCCS	[M-2H]-	202.835	30932474
DeepCCS	[M+Na]+	178.061	30932474
AllCCS	[M+H]+	171.6	32859911
AllCCS	[M+H-H2O]+	168.6	32859911
AllCCS	[M+NH4]+	174.4	32859911
AllCCS	[M+Na]+	175.2	32859911
AllCCS	[M-H]-	173.9	32859911
AllCCS	[M+Na-2H]-	174.4	32859911
AllCCS	[M+HCOO]-	175.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N1-trans-Feruloylagmatine	COC1=CC(\C=C\C(=O)NCCCCNC(N)=N)=CC=C1O	4723.5	Standard polar	33892256
N1-trans-Feruloylagmatine	COC1=CC(\C=C\C(=O)NCCCCNC(N)=N)=CC=C1O	3003.9	Standard non polar	33892256
N1-trans-Feruloylagmatine	COC1=CC(\C=C\C(=O)NCCCCNC(N)=N)=CC=C1O	3511.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N1-trans-Feruloylagmatine,1TMS,isomer #1	COC1=CC(/C=C/C(=O)NCCCCNC(=N)N)=CC=C1O[Si](C)(C)C	3358.0	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,1TMS,isomer #2	COC1=CC(/C=C/C(=O)NCCCCNC(=N)N[Si](C)(C)C)=CC=C1O	3485.5	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,1TMS,isomer #3	COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N)[Si](C)(C)C)=CC=C1O	3274.0	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,1TMS,isomer #4	COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N)[Si](C)(C)C)=CC=C1O	3371.3	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,1TMS,isomer #5	COC1=CC(/C=C/C(=O)NCCCCNC(N)=N[Si](C)(C)C)=CC=C1O	3283.5	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #1	COC1=CC(/C=C/C(=O)NCCCCNC(=N)N[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3482.5	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #1	COC1=CC(/C=C/C(=O)NCCCCNC(=N)N[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3247.9	Standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #10	COC1=CC(/C=C/C(=O)N(CCCCNC(N)=N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3183.3	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #10	COC1=CC(/C=C/C(=O)N(CCCCNC(N)=N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3124.0	Standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #11	COC1=CC(/C=C/C(=O)NCCCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3285.1	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #11	COC1=CC(/C=C/C(=O)NCCCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3246.9	Standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3274.7	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2931.9	Standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #3	COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3373.5	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #3	COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3240.3	Standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #4	COC1=CC(/C=C/C(=O)NCCCCNC(N)=N[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3270.3	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #4	COC1=CC(/C=C/C(=O)NCCCCNC(N)=N[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3173.9	Standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #5	COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3397.3	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #5	COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3173.9	Standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #6	COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3443.1	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #6	COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3437.8	Standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #7	COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C1O	3361.9	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #7	COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C1O	3311.1	Standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #8	COC1=CC(/C=C/C(=O)NCCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3503.0	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #8	COC1=CC(/C=C/C(=O)NCCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3453.2	Standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #9	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3265.5	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TMS,isomer #9	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3144.2	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3369.0	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3028.8	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #10	COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3325.5	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #10	COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3317.6	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #11	COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3333.7	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #11	COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3267.0	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #12	COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3394.5	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #12	COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3564.4	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #13	COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3367.3	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #13	COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3334.9	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #14	COC1=CC(/C=C/C(=O)N(CCCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3198.0	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #14	COC1=CC(/C=C/C(=O)N(CCCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3104.6	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #2	COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3432.1	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #2	COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3372.9	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #3	COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3358.3	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #3	COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3150.9	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #4	COC1=CC(/C=C/C(=O)NCCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3467.3	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #4	COC1=CC(/C=C/C(=O)NCCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3377.2	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #5	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3271.1	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #5	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3052.5	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #6	COC1=CC(/C=C/C(=O)N(CCCCNC(N)=N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3183.0	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #6	COC1=CC(/C=C/C(=O)N(CCCCNC(N)=N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2966.8	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #7	COC1=CC(/C=C/C(=O)NCCCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3299.6	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #7	COC1=CC(/C=C/C(=O)NCCCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3116.0	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #8	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3319.5	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #8	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3295.1	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #9	COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3282.8	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TMS,isomer #9	COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3144.0	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3344.6	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3121.9	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #10	COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3261.5	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #10	COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3155.8	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #11	COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3347.6	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #11	COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3331.2	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3289.8	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2917.1	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #3	COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3345.0	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #3	COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3155.7	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #4	COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3354.7	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #4	COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3063.3	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #5	COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3432.3	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #5	COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3467.0	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #6	COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3394.5	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #6	COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3145.4	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #7	COC1=CC(/C=C/C(=O)N(CCCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3245.6	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #7	COC1=CC(/C=C/C(=O)N(CCCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2939.6	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #8	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3246.7	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #8	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3110.8	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #9	COC1=CC(/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)=CC=C1O	3290.7	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TMS,isomer #9	COC1=CC(/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)=CC=C1O	3406.5	Standard non polar	33892256
N1-trans-Feruloylagmatine,5TMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3296.8	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,5TMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2912.3	Standard non polar	33892256
N1-trans-Feruloylagmatine,5TMS,isomer #2	COC1=CC(/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)=CC=C1O[Si](C)(C)C	3361.6	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,5TMS,isomer #2	COC1=CC(/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)=CC=C1O[Si](C)(C)C	3221.5	Standard non polar	33892256
N1-trans-Feruloylagmatine,5TMS,isomer #3	COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3320.2	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,5TMS,isomer #3	COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2935.8	Standard non polar	33892256
N1-trans-Feruloylagmatine,5TMS,isomer #4	COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3394.7	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,5TMS,isomer #4	COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3142.7	Standard non polar	33892256
N1-trans-Feruloylagmatine,5TMS,isomer #5	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3265.6	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,5TMS,isomer #5	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3168.5	Standard non polar	33892256
N1-trans-Feruloylagmatine,6TMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3339.6	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,6TMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3012.4	Standard non polar	33892256
N1-trans-Feruloylagmatine,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NCCCCNC(=N)N)=CC=C1O[Si](C)(C)C(C)(C)C	3608.9	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)NCCCCNC(=N)N[Si](C)(C)C(C)(C)C)=CC=C1O	3741.2	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N)[Si](C)(C)C(C)(C)C)=CC=C1O	3497.0	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,1TBDMS,isomer #4	COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N)[Si](C)(C)C(C)(C)C)=CC=C1O	3623.8	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,1TBDMS,isomer #5	COC1=CC(/C=C/C(=O)NCCCCNC(N)=N[Si](C)(C)C(C)(C)C)=CC=C1O	3597.9	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NCCCCNC(=N)N[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3970.8	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NCCCCNC(=N)N[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3661.3	Standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #10	COC1=CC(/C=C/C(=O)N(CCCCNC(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3653.4	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #10	COC1=CC(/C=C/C(=O)N(CCCCNC(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3487.4	Standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #11	COC1=CC(/C=C/C(=O)NCCCCN(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3779.4	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #11	COC1=CC(/C=C/C(=O)NCCCCN(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3614.8	Standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3723.1	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3355.7	Standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3876.0	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3639.7	Standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)NCCCCNC(N)=N[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3778.7	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)NCCCCNC(N)=N[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3577.6	Standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3834.9	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3552.8	Standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #6	COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3930.0	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #6	COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3816.5	Standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #7	COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CC=C1O	3839.8	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #7	COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CC=C1O	3699.2	Standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #8	COC1=CC(/C=C/C(=O)NCCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3934.9	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #8	COC1=CC(/C=C/C(=O)NCCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3800.2	Standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #9	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3727.8	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #9	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3519.8	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4064.1	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3588.5	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #10	COC1=CC(/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)=CC=C1O	3994.8	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #10	COC1=CC(/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)=CC=C1O	3849.8	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #11	COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	4013.7	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #11	COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3809.3	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #12	COC1=CC(/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)=CC=C1O	4101.0	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #12	COC1=CC(/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)=CC=C1O	4095.2	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #13	COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	4050.0	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #13	COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3887.9	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #14	COC1=CC(/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)=CC=C1O	3901.2	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #14	COC1=CC(/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)=CC=C1O	3613.4	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4148.0	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3922.8	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #3	COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4038.0	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #3	COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3692.0	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #4	COC1=CC(/C=C/C(=O)NCCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4150.3	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #4	COC1=CC(/C=C/C(=O)NCCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3926.3	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #5	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3955.6	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #5	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3606.8	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #6	COC1=CC(/C=C/C(=O)N(CCCCNC(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3869.9	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #6	COC1=CC(/C=C/C(=O)N(CCCCNC(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3498.4	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #7	COC1=CC(/C=C/C(=O)NCCCCN(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4007.8	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #7	COC1=CC(/C=C/C(=O)NCCCCN(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3663.5	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #8	COC1=CC(/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)=CC=C1O	3993.6	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #8	COC1=CC(/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)=CC=C1O	3823.9	Standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #9	COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3949.7	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #9	COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3651.5	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #1	COC1=CC(/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)=CC=C1O[Si](C)(C)C(C)(C)C	4204.1	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #1	COC1=CC(/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)=CC=C1O[Si](C)(C)C(C)(C)C	3778.3	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #10	COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	4116.1	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #10	COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3791.5	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #11	COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	4227.0	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #11	COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	4042.5	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4136.5	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3548.5	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #3	COC1=CC(/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)=CC=C1O[Si](C)(C)C(C)(C)C	4180.5	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #3	COC1=CC(/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)=CC=C1O[Si](C)(C)C(C)(C)C	3819.8	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #4	COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4224.7	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #4	COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3721.8	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #5	COC1=CC(/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)=CC=C1O[Si](C)(C)C(C)(C)C	4334.2	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #5	COC1=CC(/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)=CC=C1O[Si](C)(C)C(C)(C)C	4142.7	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #6	COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4257.5	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #6	COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3822.5	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #7	COC1=CC(/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)=CC=C1O[Si](C)(C)C(C)(C)C	4147.8	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #7	COC1=CC(/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)=CC=C1O[Si](C)(C)C(C)(C)C	3569.9	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #8	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	4117.1	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #8	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3714.3	Standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #9	COC1=CC(/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)=CC=C1O	4171.0	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #9	COC1=CC(/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)=CC=C1O	4069.4	Standard non polar	33892256
N1-trans-Feruloylagmatine,5TBDMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4330.2	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,5TBDMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3625.1	Standard non polar	33892256
N1-trans-Feruloylagmatine,5TBDMS,isomer #2	COC1=CC(/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)=CC=C1O[Si](C)(C)C(C)(C)C	4393.3	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,5TBDMS,isomer #2	COC1=CC(/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)=CC=C1O[Si](C)(C)C(C)(C)C	3981.7	Standard non polar	33892256
N1-trans-Feruloylagmatine,5TBDMS,isomer #3	COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4315.3	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,5TBDMS,isomer #3	COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3689.9	Standard non polar	33892256
N1-trans-Feruloylagmatine,5TBDMS,isomer #4	COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4453.4	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,5TBDMS,isomer #4	COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3968.1	Standard non polar	33892256
N1-trans-Feruloylagmatine,5TBDMS,isomer #5	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C(C)(C)C)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)=CC=C1O	4320.5	Semi standard non polar	33892256
N1-trans-Feruloylagmatine,5TBDMS,isomer #5	COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C(C)(C)C)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)=CC=C1O	3950.1	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-trans-Feruloylagmatine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9780000000-9688e1a0e57592f5c7fd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1-trans-Feruloylagmatine GC-MS (1 TMS) - 70eV, Positive	splash10-03kc-8179000000-252d4f078ab5d135990d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1-trans-Feruloylagmatine 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 - N1-trans-Feruloylagmatine 10V, Positive-QTOF	splash10-056r-1913000000-73d65f3250fefaa637f3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 20V, Positive-QTOF	splash10-03fr-5900000000-a92dc4538835dd9a82c9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 40V, Positive-QTOF	splash10-03di-9200000000-926609edc9c37b1c0aae	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 10V, Negative-QTOF	splash10-0bt9-2396000000-c64d47d89cf6425630ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 20V, Negative-QTOF	splash10-0bta-7491000000-c32493a4c03edabcfc8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 40V, Negative-QTOF	splash10-0006-9300000000-424411f9b7f61ecf2203	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 10V, Positive-QTOF	splash10-0a4i-0039000000-ef53679bee29e89a9d62	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 20V, Positive-QTOF	splash10-00mk-0590000000-487971bbaaeff275b026	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 40V, Positive-QTOF	splash10-0002-4910000000-ca922b0ae9a251ff69f9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 10V, Negative-QTOF	splash10-08fr-0195000000-e73371ac3cf1872bab1a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 20V, Negative-QTOF	splash10-004s-0930000000-4bbdb9975b2ad1a663fc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 40V, Negative-QTOF	splash10-0005-2950000000-7e8366f7164b0f16a182	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016100

KNApSAcK ID

Not Available

Chemspider ID

30777179

KEGG Compound ID

C18325

BioCyc ID

CPD-12236

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46173376

PDB ID

Not Available

ChEBI ID

75544

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-trans-Feruloylagmatine (HMDB0037107)

MOL for HMDB0037107 (N1-trans-Feruloylagmatine)

3D MOL for HMDB0037107 (N1-trans-Feruloylagmatine)

3D SDF for HMDB0037107 (N1-trans-Feruloylagmatine)

3D-SDF for HMDB0037107 (N1-trans-Feruloylagmatine)

PDB for HMDB0037107 (N1-trans-Feruloylagmatine)

3D PDB for HMDB0037107 (N1-trans-Feruloylagmatine)

SMILES for HMDB0037107 (N1-trans-Feruloylagmatine)

INCHI for HMDB0037107 (N1-trans-Feruloylagmatine)

Structure for HMDB0037107 (N1-trans-Feruloylagmatine)

3D Structure for HMDB0037107 (N1-trans-Feruloylagmatine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra