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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:11:53 UTC

Update Date

2022-03-07 02:53:43 UTC

HMDB ID

HMDB0033465

Secondary Accession Numbers

HMDB33465

Metabolite Identification

Common Name

Feruloyl-2-hydroxyputrescine

Description

Feruloyl-2-hydroxyputrescine 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. Feruloyl-2-hydroxyputrescine 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 feruloyl-2-hydroxyputrescine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Feruloyl-2-hydroxyputrescine.

Structure

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

HMDB0033465
     RDKit          3D
Feruloyl-2-hydroxyputrescine
 40 40  0  0  0  0  0  0  0  0999 V2000
   -4.2484   -0.0566   -2.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1412    0.1181   -1.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473    0.0560   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -0.1764   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -0.2307    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -0.4676    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -0.6505    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -0.8859    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -0.9213    2.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -1.0722   -0.1402 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -1.2990    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   -0.1206    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -0.3418    1.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    1.1359    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086    1.0192   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997    0.7581   -0.8516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   -0.0548    2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0833    0.1743    1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543    0.2323    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9007    0.4610    0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7084    0.0813   -3.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774   -1.0577   -2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892    0.6730   -2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095   -0.3087   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238   -0.5030    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -0.6288   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325   -1.0503   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.5155   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -2.2174    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    0.0001    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    0.3497    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    1.4677   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371    1.9640    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940    1.9587   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.1996   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042    0.4668   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233    1.6540   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556   -0.1026    3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7560    0.3066    2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5317    0.5850    1.0497 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
 12 14  1  0
 14 15  1  0
 15 16  1  0
  5 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19  3  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
M  END


  Mrv0541 02241209242D          

 20 20  0  0  0  0            999 V2000
   -1.0717    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033465

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)NCC(O)CCN)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O4/c1-20-13-8-10(2-4-12(13)18)3-5-14(19)16-9-11(17)6-7-15/h2-5,8,11,17-18H,6-7,9,15H2,1H3,(H,16,19)/b5-3+

> <INCHI_KEY>
MHXWDKFRPOVGGG-HWKANZROSA-N

> <FORMULA>
C14H20N2O4

> <MOLECULAR_WEIGHT>
280.3196

> <EXACT_MASS>
280.142307138

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.43900347985449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.7360143374078192

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.781469101518823

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.045701867810013

> <JCHEM_PKA_STRONGEST_BASIC>
9.370698651651548

> <JCHEM_POLAR_SURFACE_AREA>
104.81

> <JCHEM_REFRACTIVITY>
77.00060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033465
     RDKit          3D
Feruloyl-2-hydroxyputrescine
 40 40  0  0  0  0  0  0  0  0999 V2000
   -4.2484   -0.0566   -2.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1412    0.1181   -1.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473    0.0560   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -0.1764   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -0.2307    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -0.4676    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -0.6505    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -0.8859    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -0.9213    2.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -1.0722   -0.1402 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -1.2990    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   -0.1206    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -0.3418    1.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    1.1359    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086    1.0192   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997    0.7581   -0.8516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   -0.0548    2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0833    0.1743    1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543    0.2323    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9007    0.4610    0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7084    0.0813   -3.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774   -1.0577   -2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892    0.6730   -2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095   -0.3087   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238   -0.5030    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -0.6288   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325   -1.0503   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.5155   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -2.2174    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    0.0001    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    0.3497    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    1.4677   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371    1.9640    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940    1.9587   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.1996   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042    0.4668   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233    1.6540   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556   -0.1026    3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7560    0.3066    2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5317    0.5850    1.0497 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
 12 14  1  0
 14 15  1  0
 15 16  1  0
  5 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19  3  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 18 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      -2.001   0.000   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -3.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.668   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.002   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -8.669   0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.667   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.668  -1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.667   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.001   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.334   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.334  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.002  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.668   0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.335  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.335   0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.669   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    1    9   10                                                  
CONECT    8    3                                                            
CONECT    9    7   11                                                       
CONECT   10    7                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   12                                                       
CONECT   18   15                                                            
CONECT   19   16   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0033465
HETATM    1  C1  UNL     1      -4.248  -0.057  -2.847  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.141   0.118  -1.778  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.647   0.056  -0.488  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.284  -0.176  -0.257  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.834  -0.231   1.037  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.438  -0.468   1.333  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.476  -0.651   0.460  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.921  -0.886   0.846  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.253  -0.921   2.068  1.00  0.00           O  
HETATM   10  N1  UNL     1       1.891  -1.072  -0.140  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.270  -1.299   0.188  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.829  -0.121   0.927  1.00  0.00           C  
HETATM   13  O3  UNL     1       5.193  -0.342   1.237  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.745   1.136   0.107  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.509   1.019  -1.177  1.00  0.00           C  
HETATM   16  N2  UNL     1       5.900   0.758  -0.852  1.00  0.00           N  
HETATM   17  C12 UNL     1      -3.739  -0.055   2.065  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.083   0.174   1.833  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.554   0.232   0.539  1.00  0.00           C  
HETATM   20  O4  UNL     1      -6.901   0.461   0.262  1.00  0.00           O  
HETATM   21  H1  UNL     1      -4.708   0.081  -3.834  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.777  -1.058  -2.799  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.389   0.673  -2.799  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.610  -0.309  -1.086  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.124  -0.503   2.388  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.710  -0.629  -0.585  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.633  -1.050  -1.164  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.844  -1.516  -0.750  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.332  -2.217   0.827  1.00  0.00           H  
HETATM   30  H10 UNL     1       3.299   0.000   1.888  1.00  0.00           H  
HETATM   31  H11 UNL     1       5.499   0.350   1.872  1.00  0.00           H  
HETATM   32  H12 UNL     1       2.705   1.468  -0.042  1.00  0.00           H  
HETATM   33  H13 UNL     1       4.237   1.964   0.695  1.00  0.00           H  
HETATM   34  H14 UNL     1       4.394   1.959  -1.758  1.00  0.00           H  
HETATM   35  H15 UNL     1       4.129   0.200  -1.798  1.00  0.00           H  
HETATM   36  H16 UNL     1       6.404   0.467  -1.717  1.00  0.00           H  
HETATM   37  H17 UNL     1       6.323   1.654  -0.475  1.00  0.00           H  
HETATM   38  H18 UNL     1      -3.356  -0.103   3.088  1.00  0.00           H  
HETATM   39  H19 UNL     1      -5.756   0.307   2.677  1.00  0.00           H  
HETATM   40  H20 UNL     1      -7.532   0.585   1.050  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   24
CONECT    5    6   17   17
CONECT    6    7    7   25
CONECT    7    8   26
CONECT    8    9    9   10
CONECT   10   11   27
CONECT   11   12   28   29
CONECT   12   13   14   30
CONECT   13   31
CONECT   14   15   32   33
CONECT   15   16   34   35
CONECT   16   36   37
CONECT   17   18   38
CONECT   18   19   19   39
CONECT   19   20
CONECT   20   40
END

HMDB0033465
     RDKit          3D
Feruloyl-2-hydroxyputrescine
 40 40  0  0  0  0  0  0  0  0999 V2000
   -4.2484   -0.0566   -2.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1412    0.1181   -1.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473    0.0560   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -0.1764   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -0.2307    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -0.4676    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -0.6505    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -0.8859    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -0.9213    2.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -1.0722   -0.1402 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -1.2990    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   -0.1206    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -0.3418    1.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    1.1359    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086    1.0192   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997    0.7581   -0.8516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   -0.0548    2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0833    0.1743    1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543    0.2323    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9007    0.4610    0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7084    0.0813   -3.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774   -1.0577   -2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892    0.6730   -2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095   -0.3087   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238   -0.5030    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -0.6288   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325   -1.0503   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.5155   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -2.2174    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    0.0001    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    0.3497    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    1.4677   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371    1.9640    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940    1.9587   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.1996   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042    0.4668   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233    1.6540   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556   -0.1026    3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7560    0.3066    2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5317    0.5850    1.0497 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
 12 14  1  0
 14 15  1  0
 15 16  1  0
  5 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19  3  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2E)-N-(4-Amino-2-hydroxybutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidate	HMDB

Chemical Formula

C₁₄H₂₀N₂O₄

Average Molecular Weight

280.3196

Monoisotopic Molecular Weight

280.142307138

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)NCC(O)CCN)=CC=C1O

InChI Identifier

InChI=1S/C14H20N2O4/c1-20-13-8-10(2-4-12(13)18)3-5-14(19)16-9-11(17)6-7-15/h2-5,8,11,17-18H,6-7,9,15H2,1H3,(H,16,19)/b5-3+

InChI Key

MHXWDKFRPOVGGG-HWKANZROSA-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

Hydroxycinnamic acid or derivatives
Cinnamic acid amide
Methoxyphenol
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Anisole
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
1,3-aminoalcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Ether
Carboxylic acid derivative
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033465)
Cytoplasm (HMDB: HMDB0033465)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033465)

Source

Exogenous

Exogenous (HMDB: HMDB0033465)

Food

Food (HMDB: HMDB0033465)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Wheat (FooDB: FOOD00561)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0033465)
Poaceae (HMDB: HMDB0033465)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033465)

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	0.58 g/L	ALOGPS
logP	-0.26	ALOGPS
logP	-0.74	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	10.05	ChemAxon
pKa (Strongest Basic)	9.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	104.81 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	77 m³·mol⁻¹	ChemAxon
Polarizability	30.44 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	165.655	30932474
DeepCCS	[M-H]-	163.297	30932474
DeepCCS	[M-2H]-	196.402	30932474
DeepCCS	[M+Na]+	171.748	30932474
AllCCS	[M+H]+	165.8	32859911
AllCCS	[M+H-H2O]+	162.6	32859911
AllCCS	[M+NH4]+	168.8	32859911
AllCCS	[M+Na]+	169.7	32859911
AllCCS	[M-H]-	167.1	32859911
AllCCS	[M+Na-2H]-	167.6	32859911
AllCCS	[M+HCOO]-	168.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.35 minutes	32390414
Predicted by Siyang on May 30, 2022	9.4286 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.68 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	268.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	497.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	218.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	103.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	50.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	254.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	268.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	797.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	624.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	87.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	649.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	172.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	199.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	694.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	561.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	188.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Feruloyl-2-hydroxyputrescine	COC1=CC(\C=C\C(=O)NCC(O)CCN)=CC=C1O	4193.1	Standard polar	33892256
Feruloyl-2-hydroxyputrescine	COC1=CC(\C=C\C(=O)NCC(O)CCN)=CC=C1O	2719.4	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine	COC1=CC(\C=C\C(=O)NCC(O)CCN)=CC=C1O	3015.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Feruloyl-2-hydroxyputrescine,1TMS,isomer #1	COC1=CC(/C=C/C(=O)NCC(CCN)O[Si](C)(C)C)=CC=C1O	2865.6	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,1TMS,isomer #2	COC1=CC(/C=C/C(=O)NCC(O)CCN)=CC=C1O[Si](C)(C)C	2915.9	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,1TMS,isomer #3	COC1=CC(/C=C/C(=O)NCC(O)CCN[Si](C)(C)C)=CC=C1O	3005.1	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,1TMS,isomer #4	COC1=CC(/C=C/C(=O)N(CC(O)CCN)[Si](C)(C)C)=CC=C1O	2838.1	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,2TMS,isomer #1	COC1=CC(/C=C/C(=O)NCC(CCN)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2891.8	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,2TMS,isomer #2	COC1=CC(/C=C/C(=O)NCC(CCN[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	2972.1	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,2TMS,isomer #3	COC1=CC(/C=C/C(=O)N(CC(CCN)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2829.5	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,2TMS,isomer #4	COC1=CC(/C=C/C(=O)NCC(O)CCN[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3056.3	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,2TMS,isomer #5	COC1=CC(/C=C/C(=O)N(CC(O)CCN)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2862.9	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,2TMS,isomer #6	COC1=CC(/C=C/C(=O)N(CC(O)CCN[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2918.9	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,2TMS,isomer #7	COC1=CC(/C=C/C(=O)NCC(O)CCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3131.5	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #1	COC1=CC(/C=C/C(=O)NCC(CCN[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2979.0	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #1	COC1=CC(/C=C/C(=O)NCC(CCN[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3004.0	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #2	COC1=CC(/C=C/C(=O)N(CC(CCN)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2859.4	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #2	COC1=CC(/C=C/C(=O)N(CC(CCN)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2876.0	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #3	COC1=CC(/C=C/C(=O)N(CC(CCN[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2910.8	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #3	COC1=CC(/C=C/C(=O)N(CC(CCN[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3080.0	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #4	COC1=CC(/C=C/C(=O)NCC(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3076.9	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #4	COC1=CC(/C=C/C(=O)NCC(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3160.3	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #5	COC1=CC(/C=C/C(=O)N(CC(O)CCN[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2944.2	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #5	COC1=CC(/C=C/C(=O)N(CC(O)CCN[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2955.3	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #6	COC1=CC(/C=C/C(=O)NCC(O)CCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3157.2	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #6	COC1=CC(/C=C/C(=O)NCC(O)CCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3188.9	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #7	COC1=CC(/C=C/C(=O)N(CC(O)CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3030.2	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #7	COC1=CC(/C=C/C(=O)N(CC(O)CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3158.1	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,4TMS,isomer #1	COC1=CC(/C=C/C(=O)N(CC(CCN[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2965.7	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,4TMS,isomer #1	COC1=CC(/C=C/C(=O)N(CC(CCN[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2975.9	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,4TMS,isomer #2	COC1=CC(/C=C/C(=O)NCC(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3101.1	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,4TMS,isomer #2	COC1=CC(/C=C/C(=O)NCC(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3107.7	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,4TMS,isomer #3	COC1=CC(/C=C/C(=O)N(CC(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3045.9	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,4TMS,isomer #3	COC1=CC(/C=C/C(=O)N(CC(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3200.2	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,4TMS,isomer #4	COC1=CC(/C=C/C(=O)N(CC(O)CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3080.5	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,4TMS,isomer #4	COC1=CC(/C=C/C(=O)N(CC(O)CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3074.8	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,5TMS,isomer #1	COC1=CC(/C=C/C(=O)N(CC(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3121.4	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,5TMS,isomer #1	COC1=CC(/C=C/C(=O)N(CC(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3078.4	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NCC(CCN)O[Si](C)(C)C(C)(C)C)=CC=C1O	3138.3	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)NCC(O)CCN)=CC=C1O[Si](C)(C)C(C)(C)C	3186.1	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)NCC(O)CCN[Si](C)(C)C(C)(C)C)=CC=C1O	3270.3	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,1TBDMS,isomer #4	COC1=CC(/C=C/C(=O)N(CC(O)CCN)[Si](C)(C)C(C)(C)C)=CC=C1O	3054.5	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NCC(CCN)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3389.0	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)NCC(CCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	3472.4	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)N(CC(CCN)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3302.5	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)NCC(O)CCN[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3561.8	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)N(CC(O)CCN)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3350.7	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,2TBDMS,isomer #6	COC1=CC(/C=C/C(=O)N(CC(O)CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3424.6	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,2TBDMS,isomer #7	COC1=CC(/C=C/C(=O)NCC(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3618.2	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NCC(CCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3698.4	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NCC(CCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3628.5	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)N(CC(CCN)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3564.8	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)N(CC(CCN)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3472.9	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #3	COC1=CC(/C=C/C(=O)N(CC(CCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3625.2	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #3	COC1=CC(/C=C/C(=O)N(CC(CCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3671.1	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #4	COC1=CC(/C=C/C(=O)NCC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	3786.3	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #4	COC1=CC(/C=C/C(=O)NCC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	3732.4	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #5	COC1=CC(/C=C/C(=O)N(CC(O)CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3670.8	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #5	COC1=CC(/C=C/C(=O)N(CC(O)CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3544.0	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #6	COC1=CC(/C=C/C(=O)NCC(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3877.2	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #6	COC1=CC(/C=C/C(=O)NCC(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3733.3	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #7	COC1=CC(/C=C/C(=O)N(CC(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3750.1	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #7	COC1=CC(/C=C/C(=O)N(CC(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3706.0	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,4TBDMS,isomer #1	COC1=CC(/C=C/C(=O)N(CC(CCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3865.4	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,4TBDMS,isomer #1	COC1=CC(/C=C/C(=O)N(CC(CCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3713.6	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,4TBDMS,isomer #2	COC1=CC(/C=C/C(=O)NCC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4024.4	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,4TBDMS,isomer #2	COC1=CC(/C=C/C(=O)NCC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3835.5	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,4TBDMS,isomer #3	COC1=CC(/C=C/C(=O)N(CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3941.9	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,4TBDMS,isomer #3	COC1=CC(/C=C/C(=O)N(CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3912.5	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,4TBDMS,isomer #4	COC1=CC(/C=C/C(=O)N(CC(O)CCN([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	3993.4	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,4TBDMS,isomer #4	COC1=CC(/C=C/C(=O)N(CC(O)CCN([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	3762.8	Standard non polar	33892256
Feruloyl-2-hydroxyputrescine,5TBDMS,isomer #1	COC1=CC(/C=C/C(=O)N(CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4184.7	Semi standard non polar	33892256
Feruloyl-2-hydroxyputrescine,5TBDMS,isomer #1	COC1=CC(/C=C/C(=O)N(CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3902.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Feruloyl-2-hydroxyputrescine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9240000000-31c17f7e20834abcb487	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Feruloyl-2-hydroxyputrescine GC-MS (2 TMS) - 70eV, Positive	splash10-053r-9122400000-caa430be8333c7340828	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Feruloyl-2-hydroxyputrescine 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 - Feruloyl-2-hydroxyputrescine 10V, Positive-QTOF	splash10-03di-2390000000-2b2cba862b81515e1c8c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 20V, Positive-QTOF	splash10-000i-9530000000-a56b4b9bbda7dca672e3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 40V, Positive-QTOF	splash10-000i-9300000000-b6593426df43716f33ce	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 10V, Negative-QTOF	splash10-004i-0290000000-34d71bbc15745a48b50b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 20V, Negative-QTOF	splash10-01tc-3960000000-9a28bcd41a5d3ec8d0e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 40V, Negative-QTOF	splash10-0006-9700000000-ef50cfe293e7f5f6fe6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 10V, Negative-QTOF	splash10-004i-0190000000-4bb3896688505ea02791	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 20V, Negative-QTOF	splash10-0080-2910000000-004c5c3363eac6463ba4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 40V, Negative-QTOF	splash10-001d-1900000000-d52c752e1eb4ce6a8ad2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 10V, Positive-QTOF	splash10-03di-0290000000-778b3abb8d5d47b09809	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 20V, Positive-QTOF	splash10-01r2-1980000000-d1f020535b5f6a5f6436	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 40V, Positive-QTOF	splash10-002k-5910000000-34b2222c34d25cb01d5d	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB011507

KNApSAcK ID

Not Available

Chemspider ID

35013609

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751430

PDB ID

Not Available

ChEBI ID

172311

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 Feruloyl-2-hydroxyputrescine (HMDB0033465)

MOL for HMDB0033465 (Feruloyl-2-hydroxyputrescine)

3D MOL for HMDB0033465 (Feruloyl-2-hydroxyputrescine)

3D SDF for HMDB0033465 (Feruloyl-2-hydroxyputrescine)

3D-SDF for HMDB0033465 (Feruloyl-2-hydroxyputrescine)

PDB for HMDB0033465 (Feruloyl-2-hydroxyputrescine)

3D PDB for HMDB0033465 (Feruloyl-2-hydroxyputrescine)

SMILES for HMDB0033465 (Feruloyl-2-hydroxyputrescine)

INCHI for HMDB0033465 (Feruloyl-2-hydroxyputrescine)

Structure for HMDB0033465 (Feruloyl-2-hydroxyputrescine)

3D Structure for HMDB0033465 (Feruloyl-2-hydroxyputrescine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra