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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:30 UTC

Update Date

2022-03-07 02:52:06 UTC

HMDB ID

HMDB0029296

Secondary Accession Numbers

HMDB29296

Metabolite Identification

Common Name

p-Coumaroyl 3-hydroxytyrosine

Description

p-Coumaroyl 3-hydroxytyrosine, also known as N-trans-p-coumaroyl-dopa, 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. Based on a literature review very few articles have been published on p-Coumaroyl 3-hydroxytyrosine.

Structure

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

HMDB0029296
     RDKit          3D
p-Coumaroyl 3-hydroxytyrosine
 42 43  0  0  0  0  0  0  0  0999 V2000
    0.2296   -2.4506   -0.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -1.6546   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -2.2324   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -1.9822   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753   -0.9219   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475    0.0758    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9517    1.0999    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0473    1.1972   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9528    2.2414   -0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1864    0.1988   -1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2979   -0.8316   -1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   -0.3650    0.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577    0.0332    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    0.0538   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    0.4298   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    1.7671   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589    2.0858    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    1.0863    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9752    1.4070    0.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230   -0.2464    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2470   -1.2427    0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248   -0.5657    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -0.8531    1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -1.8206    2.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -0.7059    2.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -3.3261   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839   -2.8948   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318    0.0465    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180    1.8746    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8128    3.0894   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0489    0.2662   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4606   -1.6053   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    0.3615   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859    1.0846    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    0.8382   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -0.8799   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    2.4848   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    3.1334    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.3715    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920   -1.0662    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -1.6266    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.0447    2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  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  1  0
 20 22  2  0
 13 23  1  0
 23 24  2  0
 23 25  1  0
 11  5  1  0
 22 15  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 25 42  1  0
M  END


  Mrv0541 02241223372D          

 25 26  0  0  0  0            999 V2000
   -4.8397    0.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270    0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574    0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265    0.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738    0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    1.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -0.7716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323    1.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -1.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397   -0.7716    0.0000 O   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
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029296

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO6/c20-13-5-1-11(2-6-13)4-8-17(23)19-14(18(24)25)9-12-3-7-15(21)16(22)10-12/h1-8,10,14,20-22H,9H2,(H,19,23)(H,24,25)

> <INCHI_KEY>
UUXSHXGLOWJTDV-UHFFFAOYSA-N

> <FORMULA>
C18H17NO6

> <MOLECULAR_WEIGHT>
343.3307

> <EXACT_MASS>
343.105587281

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.72902538166058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.345197665333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.047460286266766

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4385608179309015

> <JCHEM_PKA_STRONGEST_BASIC>
0.7019495973263061

> <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002

> <JCHEM_REFRACTIVITY>
90.919

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029296
     RDKit          3D
p-Coumaroyl 3-hydroxytyrosine
 42 43  0  0  0  0  0  0  0  0999 V2000
    0.2296   -2.4506   -0.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -1.6546   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -2.2324   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -1.9822   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753   -0.9219   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475    0.0758    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9517    1.0999    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0473    1.1972   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9528    2.2414   -0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1864    0.1988   -1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2979   -0.8316   -1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   -0.3650    0.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577    0.0332    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    0.0538   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    0.4298   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    1.7671   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589    2.0858    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    1.0863    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9752    1.4070    0.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230   -0.2464    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2470   -1.2427    0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248   -0.5657    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -0.8531    1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -1.8206    2.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -0.7059    2.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -3.3261   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839   -2.8948   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318    0.0465    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180    1.8746    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8128    3.0894   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0489    0.2662   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4606   -1.6053   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    0.3615   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859    1.0846    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    0.8382   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -0.8799   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    2.4848   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    3.1334    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.3715    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920   -1.0662    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -1.6266    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.0447    2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  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  1  0
 20 22  2  0
 13 23  1  0
 23 24  2  0
 23 25  1  0
 11  5  1  0
 22 15  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 25 42  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      -9.034   1.662   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.704   0.886   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.704  -0.664   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.484  -1.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.044  -0.664   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.713  -1.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.271  -0.443   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.160   0.997   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.609   1.551   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.044   0.886   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.484   1.662   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.263   3.214   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -1.052  -1.440   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.499  -1.440   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.940  -1.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.048  -1.440   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.600  -1.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.265  -0.111   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.817  -0.111   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.047   2.105   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.499  -3.214   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.265  -2.660   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.817  -2.660   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.482  -1.440   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.034  -1.440   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11    2   10   12                                                  
CONECT   12   11                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   24                                                       
CONECT   20    8                                                            
CONECT   21   14                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24                                                       
CONECT   24   19   23   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0029296
HETATM    1  O1  UNL     1       0.230  -2.451  -0.422  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.823  -1.655  -0.451  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.005  -2.232  -0.949  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.234  -1.982  -1.124  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.175  -0.922  -0.892  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.047   0.076   0.034  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.952   1.100   0.123  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.047   1.197  -0.703  1.00  0.00           C  
HETATM    9  O2  UNL     1      -6.953   2.241  -0.598  1.00  0.00           O  
HETATM   10  C8  UNL     1      -6.186   0.199  -1.634  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.298  -0.832  -1.744  1.00  0.00           C  
HETATM   12  N1  UNL     1      -0.586  -0.365   0.011  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.758   0.033   0.523  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.733   0.054  -0.590  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.106   0.430  -0.221  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.463   1.767  -0.208  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.759   2.086   0.127  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.677   1.086   0.441  1.00  0.00           C  
HETATM   19  O3  UNL     1       6.975   1.407   0.776  1.00  0.00           O  
HETATM   20  C16 UNL     1       5.323  -0.246   0.428  1.00  0.00           C  
HETATM   21  O4  UNL     1       6.247  -1.243   0.744  1.00  0.00           O  
HETATM   22  C17 UNL     1       4.025  -0.566   0.093  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.190  -0.853   1.622  1.00  0.00           C  
HETATM   24  O5  UNL     1       0.479  -1.821   2.054  1.00  0.00           O  
HETATM   25  O6  UNL     1       2.403  -0.706   2.276  1.00  0.00           O  
HETATM   26  H1  UNL     1      -1.779  -3.326  -1.346  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.784  -2.895  -1.606  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.232   0.046   0.772  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.818   1.875   0.868  1.00  0.00           H  
HETATM   30  H5  UNL     1      -6.813   3.089  -1.130  1.00  0.00           H  
HETATM   31  H6  UNL     1      -7.049   0.266  -2.290  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.461  -1.605  -2.515  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.322   0.361  -0.033  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.586   1.085   0.909  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.367   0.838  -1.318  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.716  -0.880  -1.189  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.699   2.485  -0.462  1.00  0.00           H  
HETATM   38  H13 UNL     1       5.027   3.133   0.134  1.00  0.00           H  
HETATM   39  H14 UNL     1       7.258   2.371   0.793  1.00  0.00           H  
HETATM   40  H15 UNL     1       7.192  -1.066   0.992  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.765  -1.627   0.087  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.584   0.045   2.931  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   26
CONECT    4    5   27
CONECT    5    6    6   11
CONECT    6    7   28
CONECT    7    8    8   29
CONECT    8    9   10
CONECT    9   30
CONECT   10   11   11   31
CONECT   11   32
CONECT   12   13   33
CONECT   13   14   23   34
CONECT   14   15   35   36
CONECT   15   16   16   22
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   19   20
CONECT   19   39
CONECT   20   21   22   22
CONECT   21   40
CONECT   22   41
CONECT   23   24   24   25
CONECT   25   42
END

HMDB0029296
     RDKit          3D
p-Coumaroyl 3-hydroxytyrosine
 42 43  0  0  0  0  0  0  0  0999 V2000
    0.2296   -2.4506   -0.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -1.6546   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -2.2324   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -1.9822   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753   -0.9219   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475    0.0758    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9517    1.0999    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0473    1.1972   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9528    2.2414   -0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1864    0.1988   -1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2979   -0.8316   -1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   -0.3650    0.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577    0.0332    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    0.0538   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    0.4298   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    1.7671   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589    2.0858    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    1.0863    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9752    1.4070    0.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230   -0.2464    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2470   -1.2427    0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248   -0.5657    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -0.8531    1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -1.8206    2.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -0.7059    2.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -3.3261   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839   -2.8948   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318    0.0465    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180    1.8746    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8128    3.0894   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0489    0.2662   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4606   -1.6053   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    0.3615   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859    1.0846    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    0.8382   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -0.8799   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    2.4848   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    3.1334    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.3715    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920   -1.0662    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -1.6266    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.0447    2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  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  1  0
 20 22  2  0
 13 23  1  0
 23 24  2  0
 23 25  1  0
 11  5  1  0
 22 15  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 25 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-trans-p-Coumaroyl-dopa	HMDB
N-[4'-Hydroxy-(e)-cinnamoyl]-3-hydroxy-L-tyrosine	HMDB
3-(3,4-Dihydroxyphenyl)-2-{[1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}propanoate	HMDB

Chemical Formula

C₁₈H₁₇NO₆

Average Molecular Weight

343.3307

Monoisotopic Molecular Weight

343.105587281

IUPAC Name

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

Traditional Name

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

CAS Registry Number

77201-64-0

SMILES

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

InChI Identifier

InChI=1S/C18H17NO6/c20-13-5-1-11(2-6-13)4-8-17(23)19-14(18(24)25)9-12-3-7-15(21)16(22)10-12/h1-8,10,14,20-22H,9H2,(H,19,23)(H,24,25)

InChI Key

UUXSHXGLOWJTDV-UHFFFAOYSA-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
3-phenylpropanoic-acid
Amphetamine or derivatives
Catechol
Styrene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carbonyl group
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
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: HMDB0029296)
Cytoplasm (HMDB: HMDB0029296)

Source

Endogenous

Endogenous (HMDB: HMDB0029296)

Exogenous

Food

Food (HMDB: HMDB0029296)

Process

Not Available

Role

Not Available

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	0.052 g/L	ALOGPS
logP	2.2	ALOGPS
logP	2.35	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	0.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.09 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	90.92 m³·mol⁻¹	ChemAxon
Polarizability	34.73 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
DarkChem	[M+H]+	183.034	31661259
DarkChem	[M-H]-	179.575	31661259
DeepCCS	[M+H]+	183.154	30932474
DeepCCS	[M-H]-	180.796	30932474
DeepCCS	[M-2H]-	214.92	30932474
DeepCCS	[M+Na]+	190.197	30932474
AllCCS	[M+H]+	180.3	32859911
AllCCS	[M+H-H2O]+	177.3	32859911
AllCCS	[M+NH4]+	183.1	32859911
AllCCS	[M+Na]+	183.9	32859911
AllCCS	[M-H]-	179.7	32859911
AllCCS	[M+Na-2H]-	179.5	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
p-Coumaroyl 3-hydroxytyrosine	OC(=O)C(CC1=CC(O)=C(O)C=C1)NC(=O)C=CC1=CC=C(O)C=C1	5343.4	Standard polar	33892256
p-Coumaroyl 3-hydroxytyrosine	OC(=O)C(CC1=CC(O)=C(O)C=C1)NC(=O)C=CC1=CC=C(O)C=C1	3135.7	Standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine	OC(=O)C(CC1=CC(O)=C(O)C=C1)NC(=O)C=CC1=CC=C(O)C=C1	3811.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
p-Coumaroyl 3-hydroxytyrosine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)C=CC1=CC=C(O)C=C1	3624.8	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,1TMS,isomer #2	C[Si](C)(C)OC1=CC(CC(NC(=O)C=CC2=CC=C(O)C=C2)C(=O)O)=CC=C1O	3611.5	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C=CC2=CC=C(O)C=C2)C(=O)O)C=C1O	3612.6	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C=CC(=O)NC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1	3652.0	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C=CC1=CC=C(O)C=C1)C(CC1=CC=C(O)C(O)=C1)C(=O)O	3621.7	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)NC(=O)C=CC1=CC=C(O)C=C1	3536.2	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C=CC(=O)N(C(CC2=CC=C(O)C(O)=C2)C(=O)O)[Si](C)(C)C)C=C1	3541.7	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)NC(=O)C=CC1=CC=C(O)C=C1	3508.0	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1	3538.4	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)N(C(=O)C=CC1=CC=C(O)C=C1)[Si](C)(C)C	3550.1	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C=CC(=O)NC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1	3546.1	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C=CC2=CC=C(O)C=C2)C(=O)O)C=C1O[Si](C)(C)C	3579.3	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,2TMS,isomer #7	C[Si](C)(C)OC1=CC(CC(C(=O)O)N(C(=O)C=CC2=CC=C(O)C=C2)[Si](C)(C)C)=CC=C1O	3508.2	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C=CC(=O)NC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C1	3573.6	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C=CC2=CC=C(O)C=C2)[Si](C)(C)C)C=C1O	3522.1	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)NC(=O)C=CC1=CC=C(O)C=C1	3503.7	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C=CC(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)[Si](C)(C)C)C=C1	3476.8	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)NC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1	3479.1	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N(C(=O)C=CC1=CC=C(O)C=C1)[Si](C)(C)C	3406.7	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)NC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1	3450.8	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N(C(=O)C=CC1=CC=C(O)C=C1)[Si](C)(C)C	3392.8	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)N(C(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3428.7	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C=CC(=O)NC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1	3571.3	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C=CC(=O)N(C(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)[Si](C)(C)C)C=C1	3449.5	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C=CC2=CC=C(O)C=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	3473.2	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)NC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1	3510.6	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C(=O)C=CC1=CC=C(O)C=C1)[Si](C)(C)C	3411.0	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N(C(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3418.1	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N(C(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3383.0	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C=CC(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)[Si](C)(C)C)C=C1	3483.9	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3457.5	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2987.9	Standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)C=CC1=CC=C(O)C=C1	3921.8	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC(NC(=O)C=CC2=CC=C(O)C=C2)C(=O)O)=CC=C1O	3889.2	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C=CC2=CC=C(O)C=C2)C(=O)O)C=C1O	3897.2	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C=CC(=O)NC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1	3933.9	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C=CC1=CC=C(O)C=C1)C(CC1=CC=C(O)C(O)=C1)C(=O)O	3912.9	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)NC(=O)C=CC1=CC=C(O)C=C1	4115.8	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C=CC(=O)N(C(CC2=CC=C(O)C(O)=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4124.1	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)NC(=O)C=CC1=CC=C(O)C=C1	4088.6	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4146.4	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)N(C(=O)C=CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4097.7	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C=CC(=O)NC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1	4149.3	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C=CC2=CC=C(O)C=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	4096.5	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(CC(C(=O)O)N(C(=O)C=CC2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	4066.5	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C=CC(=O)NC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=C1	4183.3	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C=CC2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=C1O	4088.2	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)NC(=O)C=CC1=CC=C(O)C=C1	4253.7	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C=CC(=O)N(C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4333.1	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)NC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4351.0	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N(C(=O)C=CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4199.7	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)NC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4295.4	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N(C(=O)C=CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4157.5	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)N(C(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4226.5	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C=CC(=O)NC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1	4367.7	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C=CC(=O)N(C(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4281.2	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C=CC2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4246.6	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)NC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4501.5	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N(C(=O)C=CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4355.7	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N(C(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4422.5	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N(C(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4357.9	Semi standard non polar	33892256
p-Coumaroyl 3-hydroxytyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C=CC(=O)N(C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4480.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl 3-hydroxytyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-006t-0910000000-c4393ce844fc898a40f2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl 3-hydroxytyrosine GC-MS (4 TMS) - 70eV, Positive	splash10-014i-3021097000-a2db3f6d73629fe41c74	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl 3-hydroxytyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl 3-hydroxytyrosine 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 - p-Coumaroyl 3-hydroxytyrosine 10V, Positive-QTOF	splash10-0005-0925000000-74008c904adda38da9e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaroyl 3-hydroxytyrosine 20V, Positive-QTOF	splash10-0udj-0910000000-b2bba763d228e43b0f4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaroyl 3-hydroxytyrosine 40V, Positive-QTOF	splash10-00di-2900000000-4dad714314ef131b7204	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaroyl 3-hydroxytyrosine 10V, Negative-QTOF	splash10-0006-0349000000-43b42f9860c882865736	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaroyl 3-hydroxytyrosine 20V, Negative-QTOF	splash10-006t-1963000000-e9633a6cf5c20a556c33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaroyl 3-hydroxytyrosine 40V, Negative-QTOF	splash10-00r6-6900000000-0b560394c47946bc4826	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaroyl 3-hydroxytyrosine 10V, Positive-QTOF	splash10-0002-0918000000-c4163c3c5d6c3c5ad676	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaroyl 3-hydroxytyrosine 20V, Positive-QTOF	splash10-0002-0920000000-2aeb9a5c0b433b2e238f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaroyl 3-hydroxytyrosine 40V, Positive-QTOF	splash10-014i-1900000000-3a68ebbd5a72622195cc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaroyl 3-hydroxytyrosine 10V, Negative-QTOF	splash10-0002-0193000000-5954e610bb5007f13c64	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaroyl 3-hydroxytyrosine 20V, Negative-QTOF	splash10-01bd-0921000000-25a186ffe748e9e28e4b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaroyl 3-hydroxytyrosine 40V, Negative-QTOF	splash10-014i-0900000000-1467e5cc0b936c064515	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

555

FooDB ID

FDB000302

KNApSAcK ID

Not Available

Chemspider ID

35032849

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74346580

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for p-Coumaroyl 3-hydroxytyrosine (HMDB0029296)

MOL for HMDB0029296 (p-Coumaroyl 3-hydroxytyrosine)

3D MOL for HMDB0029296 (p-Coumaroyl 3-hydroxytyrosine)

3D SDF for HMDB0029296 (p-Coumaroyl 3-hydroxytyrosine)

3D-SDF for HMDB0029296 (p-Coumaroyl 3-hydroxytyrosine)

PDB for HMDB0029296 (p-Coumaroyl 3-hydroxytyrosine)

3D PDB for HMDB0029296 (p-Coumaroyl 3-hydroxytyrosine)

SMILES for HMDB0029296 (p-Coumaroyl 3-hydroxytyrosine)

INCHI for HMDB0029296 (p-Coumaroyl 3-hydroxytyrosine)

Structure for HMDB0029296 (p-Coumaroyl 3-hydroxytyrosine)

3D Structure for HMDB0029296 (p-Coumaroyl 3-hydroxytyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra