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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:59:00 UTC

Update Date

2022-03-07 02:56:13 UTC

HMDB ID

HMDB0039502

Secondary Accession Numbers

HMDB39502

Metabolite Identification

Common Name

N-(4-Hydroxycinnamoyl)tyrosine

Description

N-(4-Hydroxycinnamoyl)tyrosine belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-(4-Hydroxycinnamoyl)tyrosine has been detected, but not quantified in, a few different foods, such as cocoa and cocoa products, cocoa beans (Theobroma cacao), and cocoa powder. This could make N-(4-hydroxycinnamoyl)tyrosine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-(4-Hydroxycinnamoyl)tyrosine.

Structure

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

HMDB0039502
     RDKit          3D
N-(4-Hydroxycinnamoyl)tyrosine
 41 42  0  0  0  0  0  0  0  0999 V2000
   -0.4169   -0.1861   -3.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -0.2042   -2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2382   -1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053    0.2590   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    0.6998    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283    0.6973    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    1.1030    2.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6479    1.5359    1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8506    1.9576    2.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329    1.5580    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385    1.1387   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -0.6574   -1.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -1.0877   -2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -0.1729   -1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -0.0966   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -0.9546    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601   -0.8555    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    0.1003    2.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    0.1950    3.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    0.9607    1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    0.8532    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -2.5022   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280   -3.1898   -1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433   -3.1369   -2.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    0.5617   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -0.0671    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    0.3616    2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359    1.1067    3.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5421    1.2293    2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3429    1.8917   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766    1.1672   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -0.6830   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618   -0.9765   -3.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    0.8401   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615   -0.4681   -2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412   -1.7195   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461   -1.5267    2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7408    0.8032    4.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    1.7134    2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471    1.5238    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -4.0104   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
 11  5  1  0
 21 15  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 24 41  1  0
M  END


  Mrv0541 02241207512D          

 24 25  0  0  0  0            999 V2000
    1.7851    3.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    2.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    2.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    2.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851    2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -2.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -3.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039502

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO5/c20-14-6-1-12(2-7-14)5-10-17(22)19-16(18(23)24)11-13-3-8-15(21)9-4-13/h1-10,16,20-21H,11H2,(H,19,22)(H,23,24)/b10-5+

> <INCHI_KEY>
LEEDEKWKJVUWGA-BJMVGYQFSA-N

> <FORMULA>
C18H17NO5

> <MOLECULAR_WEIGHT>
327.3313

> <EXACT_MASS>
327.110672659

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.60764153676776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]propanoic acid

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.648762987

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.159278977133555

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6330386972690936

> <JCHEM_PKA_STRONGEST_BASIC>
0.702329891932923

> <JCHEM_POLAR_SURFACE_AREA>
106.86

> <JCHEM_REFRACTIVITY>
88.9381

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039502
     RDKit          3D
N-(4-Hydroxycinnamoyl)tyrosine
 41 42  0  0  0  0  0  0  0  0999 V2000
   -0.4169   -0.1861   -3.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -0.2042   -2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2382   -1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053    0.2590   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    0.6998    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283    0.6973    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    1.1030    2.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6479    1.5359    1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8506    1.9576    2.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329    1.5580    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385    1.1387   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -0.6574   -1.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -1.0877   -2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -0.1729   -1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -0.0966   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -0.9546    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601   -0.8555    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    0.1003    2.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    0.1950    3.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    0.9607    1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    0.8532    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -2.5022   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280   -3.1898   -1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433   -3.1369   -2.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    0.5617   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -0.0671    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    0.3616    2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359    1.1067    3.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5421    1.2293    2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3429    1.8917   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766    1.1672   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -0.6830   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618   -0.9765   -3.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    0.8401   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615   -0.4681   -2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412   -1.7195   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461   -1.5267    2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7408    0.8032    4.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    1.7134    2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471    1.5238    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -4.0104   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
 11  5  1  0
 21 15  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 24 41  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  O   UNK     0       3.332   6.545   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.332   5.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.998   4.237   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.998   2.697   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       4.666   4.237   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.667   5.006   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.667   4.237   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.001   5.006   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.332   4.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.332   2.697   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001   1.925   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.667   2.697   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.666   1.925   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.332   1.925   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.666   2.697   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.332   0.386   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.998  -0.384   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.998  -1.923   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.664  -2.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.664  -4.237   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.998  -5.006   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.330  -4.237   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.330  -2.695   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.998  -6.545   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3   14                                                       
CONECT    5    2                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11                                                       
CONECT   13   10                                                            
CONECT   14    4   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   18   22                                                       
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0039502
HETATM    1  O1  UNL     1      -0.417  -0.186  -3.459  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.530  -0.204  -2.192  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.786   0.238  -1.616  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.005   0.259  -0.331  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.257   0.700   0.246  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.428   0.697   1.638  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.589   1.103   2.236  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.648   1.536   1.465  1.00  0.00           C  
HETATM    9  O2  UNL     1      -6.851   1.958   2.057  1.00  0.00           O  
HETATM   10  C8  UNL     1      -5.533   1.558   0.100  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.338   1.139  -0.478  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.588  -0.657  -1.453  1.00  0.00           N  
HETATM   13  C10 UNL     1       1.818  -1.088  -2.076  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.972  -0.173  -1.741  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.247  -0.097  -0.299  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.121  -0.955   0.328  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.360  -0.855   1.698  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.731   0.100   2.465  1.00  0.00           C  
HETATM   19  O3  UNL     1       3.977   0.195   3.850  1.00  0.00           O  
HETATM   20  C16 UNL     1       2.855   0.961   1.840  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.626   0.853   0.481  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.120  -2.502  -1.840  1.00  0.00           C  
HETATM   23  O4  UNL     1       1.328  -3.190  -1.152  1.00  0.00           O  
HETATM   24  O5  UNL     1       3.243  -3.137  -2.338  1.00  0.00           O  
HETATM   25  H1  UNL     1      -2.562   0.562  -2.311  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.222  -0.067   0.366  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.611   0.362   2.266  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.736   1.107   3.312  1.00  0.00           H  
HETATM   29  H5  UNL     1      -7.542   1.229   2.198  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.343   1.892  -0.544  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.277   1.167  -1.561  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.524  -0.683  -0.418  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.662  -0.977  -3.188  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.682   0.840  -2.148  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.862  -0.468  -2.332  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.641  -1.719  -0.215  1.00  0.00           H  
HETATM   37  H13 UNL     1       5.046  -1.527   2.196  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.741   0.803   4.157  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.357   1.713   2.430  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.947   1.524   0.009  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.226  -4.010  -2.851  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   25
CONECT    4    5   26
CONECT    5    6    6   11
CONECT    6    7   27
CONECT    7    8    8   28
CONECT    8    9   10
CONECT    9   29
CONECT   10   11   11   30
CONECT   11   31
CONECT   12   13   32
CONECT   13   14   22   33
CONECT   14   15   34   35
CONECT   15   16   16   21
CONECT   16   17   36
CONECT   17   18   18   37
CONECT   18   19   20
CONECT   19   38
CONECT   20   21   21   39
CONECT   21   40
CONECT   22   23   23   24
CONECT   24   41
END

HMDB0039502
     RDKit          3D
N-(4-Hydroxycinnamoyl)tyrosine
 41 42  0  0  0  0  0  0  0  0999 V2000
   -0.4169   -0.1861   -3.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -0.2042   -2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2382   -1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053    0.2590   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    0.6998    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283    0.6973    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    1.1030    2.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6479    1.5359    1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8506    1.9576    2.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329    1.5580    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385    1.1387   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -0.6574   -1.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -1.0877   -2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -0.1729   -1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -0.0966   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -0.9546    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601   -0.8555    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    0.1003    2.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    0.1950    3.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    0.9607    1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    0.8532    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -2.5022   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280   -3.1898   -1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433   -3.1369   -2.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    0.5617   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -0.0671    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    0.3616    2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359    1.1067    3.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5421    1.2293    2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3429    1.8917   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766    1.1672   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -0.6830   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618   -0.9765   -3.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    0.8401   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615   -0.4681   -2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412   -1.7195   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461   -1.5267    2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7408    0.8032    4.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    1.7134    2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471    1.5238    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -4.0104   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
 11  5  1  0
 21 15  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 24 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(4-Hydroxycinnamoyl)-3-(4-hydroxyphenyl)alanine	HMDB
N-trans-P-Coumaroyltyrosine	HMDB
N-[4'-Hydroxy-(e)-cinnamoyl]-L-tyrosine	HMDB
2-{[(2E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}-3-(4-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₁₈H₁₇NO₅

Average Molecular Weight

327.3313

Monoisotopic Molecular Weight

327.110672659

IUPAC Name

3-(4-hydroxyphenyl)-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]propanoic acid

Traditional Name

3-(4-hydroxyphenyl)-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]propanoic acid

CAS Registry Number

77201-66-2

SMILES

OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C18H17NO5/c20-14-6-1-12(2-7-14)5-10-17(22)19-16(18(23)24)11-13-3-8-15(21)9-4-13/h1-10,16,20-21H,11H2,(H,19,22)(H,23,24)/b10-5+

InChI Key

LEEDEKWKJVUWGA-BJMVGYQFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Cinnamic acid amide
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
3-phenylpropanoic-acid
Amphetamine or derivatives
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039502)
Cytoplasm (HMDB: HMDB0039502)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039502)

Source

Exogenous

Food

Food (HMDB: HMDB0039502)

Cocoa and cocoa product

Cocoa product

Cocoa powder (FooDB: FOOD00685)

Cocoa

Cocoa bean (FooDB: FOOD00182)

Cocoa and cocoa products (FooDB: FOOD00860)

Endogenous

Plant

Theobroma cacao (HMDB: HMDB0039502)

Not Available

Nutrient (HMDB: HMDB0039502)

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	0.024 g/L	ALOGPS
logP	2.35	ALOGPS
logP	2.65	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	0.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	88.94 m³·mol⁻¹	ChemAxon
Polarizability	33.61 Å³	ChemAxon
Number of Rings	2	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]+	179.484	30932474
DeepCCS	[M-H]-	177.126	30932474
DeepCCS	[M-2H]-	211.235	30932474
DeepCCS	[M+Na]+	186.551	30932474
AllCCS	[M+H]+	177.3	32859911
AllCCS	[M+H-H2O]+	174.1	32859911
AllCCS	[M+NH4]+	180.2	32859911
AllCCS	[M+Na]+	181.0	32859911
AllCCS	[M-H]-	177.6	32859911
AllCCS	[M+Na-2H]-	177.4	32859911
AllCCS	[M+HCOO]-	177.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Hydroxycinnamoyl)tyrosine	OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C=C1	5120.9	Standard polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine	OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C=C1	2788.9	Standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine	OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C=C1	3653.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Hydroxycinnamoyl)tyrosine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)/C=C/C1=CC=C(O)C=C1	3392.5	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C/C2=CC=C(O)C=C2)C(=O)O)C=C1	3440.2	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)C=C1	3443.3	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)/C=C/C1=CC=C(O)C=C1)C(CC1=CC=C(O)C=C1)C(=O)O	3406.5	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)/C=C/C1=CC=C(O)C=C1	3410.4	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	3384.8	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C	3371.2	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)C=C1	3438.1	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	3386.8	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)C=C1	3382.6	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	3388.5	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C	3307.8	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3293.3	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)C=C1	3368.6	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3323.4	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2855.8	Standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)/C=C/C1=CC=C(O)C=C1	3686.5	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C/C2=CC=C(O)C=C2)C(=O)O)C=C1	3708.0	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)C=C1	3719.6	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)/C=C/C1=CC=C(O)C=C1)C(CC1=CC=C(O)C=C1)C(=O)O	3692.4	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)/C=C/C1=CC=C(O)C=C1	3953.1	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3961.1	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3913.1	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)C=C1	4030.5	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=C1	3939.1	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3940.0	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4212.2	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4079.8	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4053.5	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4205.4	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4323.1	Semi standard non polar	33892256
N-(4-Hydroxycinnamoyl)tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3664.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Hydroxycinnamoyl)tyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-0910000000-424cfd64cbbe11f2ea78	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Hydroxycinnamoyl)tyrosine GC-MS (3 TMS) - 70eV, Positive	splash10-004i-4231940000-9ad77637af86c331292c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Hydroxycinnamoyl)tyrosine 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 - N-(4-Hydroxycinnamoyl)tyrosine 10V, Positive-QTOF	splash10-003r-0936000000-3858010038363fae5d21	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Hydroxycinnamoyl)tyrosine 20V, Positive-QTOF	splash10-001i-0910000000-86be4e06f3e52a9b191e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Hydroxycinnamoyl)tyrosine 40V, Positive-QTOF	splash10-0a4i-1900000000-83a52845b724ca9e4617	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Hydroxycinnamoyl)tyrosine 10V, Negative-QTOF	splash10-004i-0349000000-aa026d4d83b55fe28a2e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Hydroxycinnamoyl)tyrosine 20V, Negative-QTOF	splash10-01za-0953000000-21c327e91c110447a409	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Hydroxycinnamoyl)tyrosine 40V, Negative-QTOF	splash10-00kf-6900000000-baa329584a9445e73534	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Hydroxycinnamoyl)tyrosine 10V, Positive-QTOF	splash10-01u1-0429000000-aa2e193245825a23c07c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Hydroxycinnamoyl)tyrosine 20V, Positive-QTOF	splash10-03ej-0920000000-dc6257e8693ace5cc63a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Hydroxycinnamoyl)tyrosine 40V, Positive-QTOF	splash10-066r-3900000000-b969823d01104d7c8386	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Hydroxycinnamoyl)tyrosine 10V, Negative-QTOF	splash10-0059-0289000000-b523ca8baac2f75a2a26	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Hydroxycinnamoyl)tyrosine 20V, Negative-QTOF	splash10-0159-1922000000-0fe29dbcb627156faebd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Hydroxycinnamoyl)tyrosine 40V, Negative-QTOF	splash10-014i-1900000000-02227d097280a7dd1f31	2021-09-23	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

553

FooDB ID

FDB019109

KNApSAcK ID

Not Available

Chemspider ID

35014813

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24891365

PDB ID

Not Available

ChEBI ID

172556

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 N-(4-Hydroxycinnamoyl)tyrosine (HMDB0039502)

MOL for HMDB0039502 (N-(4-Hydroxycinnamoyl)tyrosine)

3D MOL for HMDB0039502 (N-(4-Hydroxycinnamoyl)tyrosine)

3D SDF for HMDB0039502 (N-(4-Hydroxycinnamoyl)tyrosine)

3D-SDF for HMDB0039502 (N-(4-Hydroxycinnamoyl)tyrosine)

PDB for HMDB0039502 (N-(4-Hydroxycinnamoyl)tyrosine)

3D PDB for HMDB0039502 (N-(4-Hydroxycinnamoyl)tyrosine)

SMILES for HMDB0039502 (N-(4-Hydroxycinnamoyl)tyrosine)

INCHI for HMDB0039502 (N-(4-Hydroxycinnamoyl)tyrosine)

Structure for HMDB0039502 (N-(4-Hydroxycinnamoyl)tyrosine)

3D Structure for HMDB0039502 (N-(4-Hydroxycinnamoyl)tyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra