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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:20 UTC

Update Date

2021-09-14 15:37:03 UTC

HMDB ID

HMDB0029007

Secondary Accession Numbers

HMDB29007

Metabolite Identification

Common Name

Phenylalanyltyrosine

Description

Phenylalanyltyrosine is a dipeptide composed of phenylalanine and tyrosine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

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

HMDB0029007
     RDKit          3D
Phenylalanyltyrosine
 44 45  0  0  0  0  0  0  0  0999 V2000
    2.5962    1.1102    0.1741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -0.1819   -0.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7289   -1.3106    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786   -1.1800    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510   -1.8250   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300   -1.7101    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732   -0.9362    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -0.2815    2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265   -0.4187    1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -0.3701   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -1.4302   -1.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    0.6839   -0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276    0.5216   -0.6992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1447    0.6510    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    0.5026    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1917   -0.7577    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548   -0.9020    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3948    0.1721    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7680    0.0265   -0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8153    1.4226    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4472    1.5732    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    1.4846   -1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    2.3041   -2.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    1.4910   -2.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    1.8237   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    1.2403    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -0.2600   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711   -1.1753    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -2.2644    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -2.4256   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1128   -2.2203   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -0.8429    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786    0.3102    2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    0.0768    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    1.5936    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -0.5027   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342    1.6714    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -0.1108    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300   -1.6068    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0014   -1.8936    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2127   -0.1121   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458    2.2891   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9916    2.5694    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512    1.2005   -3.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 10 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
  9  4  1  0
 21 15  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  6
  3 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  6
 14 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
M  END


  Mrv1652304062014072D          

 24 25  0  0  0  0            999 V2000
10001.8001 9999.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.085410000.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.3730 9999.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.659010000.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9455 9999.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.230210000.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9455 9998.9797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.659010001.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.085410001.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5187 9999.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.804210000.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0897 9999.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0896 9998.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8041 9998.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5187 9998.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.512010000.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.800110001.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.373010001.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.2264 9999.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.940910000.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.941010001.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.226510001.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.512010001.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.655510001.4523    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  9  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
 10 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 10  1  0  0  0  0
  6 10  1  0  0  0  0
  1 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 16 19  1  0  0  0  0
 23 16  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029007

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O4/c19-15(10-12-4-2-1-3-5-12)17(22)20-16(18(23)24)11-13-6-8-14(21)9-7-13/h1-9,15-16,21H,10-11,19H2,(H,20,22)(H,23,24)/t15-,16-/m0/s1

> <INCHI_KEY>
FSXRLASFHBWESK-HOTGVXAUSA-N

> <FORMULA>
C18H20N2O4

> <MOLECULAR_WEIGHT>
328.368

> <EXACT_MASS>
328.142307132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.57744728051316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.37140345499083127

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.518285365055998

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5415104141007565

> <JCHEM_PKA_STRONGEST_BASIC>
7.995988434306997

> <JCHEM_POLAR_SURFACE_AREA>
112.64999999999999

> <JCHEM_REFRACTIVITY>
89.01360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029007
     RDKit          3D
Phenylalanyltyrosine
 44 45  0  0  0  0  0  0  0  0999 V2000
    2.5962    1.1102    0.1741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -0.1819   -0.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7289   -1.3106    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786   -1.1800    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510   -1.8250   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300   -1.7101    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732   -0.9362    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -0.2815    2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265   -0.4187    1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -0.3701   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -1.4302   -1.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    0.6839   -0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276    0.5216   -0.6992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1447    0.6510    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    0.5026    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1917   -0.7577    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548   -0.9020    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3948    0.1721    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7680    0.0265   -0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8153    1.4226    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4472    1.5732    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    1.4846   -1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    2.3041   -2.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    1.4910   -2.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    1.8237   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    1.2403    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -0.2600   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711   -1.1753    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -2.2644    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -2.4256   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1128   -2.2203   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -0.8429    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786    0.3102    2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    0.0768    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    1.5936    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -0.5027   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342    1.6714    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -0.1108    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300   -1.6068    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0014   -1.8936    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2127   -0.1121   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458    2.2891   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9916    2.5694    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512    1.2005   -3.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 10 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
  9  4  1  0
 21 15  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  6
  3 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  6
 14 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8670.0278666.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8668.6938667.069   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8667.3638666.300   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8666.0308667.069   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.6988666.300   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8663.3638667.069   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    8664.6988664.762   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0    8666.0308668.607   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8668.6938668.607   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8662.0358666.301   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8660.7018667.071   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8659.3678666.301   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8659.3678664.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8660.7018663.991   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8662.0358664.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8671.3568667.068   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8670.0278669.376   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8667.3638669.376   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0    8672.6898666.298   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8674.0238667.068   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8674.0238668.608   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8672.6898669.378   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8671.3568668.608   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8675.3578669.378   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   10                                                       
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    2   17   18                                                  
CONECT   10   11   15    6                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    1   19   23                                                  
CONECT   17    9                                                            
CONECT   18    9                                                            
CONECT   19   20   16                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   16                                                       
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0029007
HETATM    1  N1  UNL     1       2.596   1.110   0.174  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.318  -0.182  -0.389  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.729  -1.311   0.544  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.179  -1.180   0.775  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.051  -1.825  -0.067  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.430  -1.710   0.141  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.873  -0.936   1.207  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.998  -0.282   2.062  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.626  -0.419   1.824  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.880  -0.370  -0.693  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.447  -1.430  -1.188  1.00  0.00           O  
HETATM   12  N2  UNL     1      -0.013   0.684  -0.410  1.00  0.00           N  
HETATM   13  C10 UNL     1      -1.428   0.522  -0.699  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.145   0.651   0.620  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.606   0.503   0.443  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.192  -0.758   0.491  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.555  -0.902   0.337  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.395   0.172   0.131  1.00  0.00           C  
HETATM   19  O2  UNL     1      -7.768   0.026  -0.024  1.00  0.00           O  
HETATM   20  C16 UNL     1      -5.815   1.423   0.083  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.447   1.573   0.237  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.860   1.485  -1.724  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.044   2.304  -2.191  1.00  0.00           O  
HETATM   24  O4  UNL     1      -3.158   1.491  -2.175  1.00  0.00           O  
HETATM   25  H1  UNL     1       2.264   1.824  -0.506  1.00  0.00           H  
HETATM   26  H2  UNL     1       2.175   1.240   1.122  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.870  -0.260  -1.347  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.171  -1.175   1.503  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.443  -2.264   0.067  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.677  -2.426  -0.895  1.00  0.00           H  
HETATM   31  H7  UNL     1       7.113  -2.220  -0.526  1.00  0.00           H  
HETATM   32  H8  UNL     1       7.923  -0.843   1.373  1.00  0.00           H  
HETATM   33  H9  UNL     1       6.379   0.310   2.878  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.915   0.077   2.470  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.275   1.594   0.002  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.612  -0.503  -1.140  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.934   1.671   1.004  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.728  -0.111   1.302  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.530  -1.607   0.653  1.00  0.00           H  
HETATM   40  H16 UNL     1      -6.001  -1.894   0.376  1.00  0.00           H  
HETATM   41  H17 UNL     1      -8.213  -0.112  -0.930  1.00  0.00           H  
HETATM   42  H18 UNL     1      -6.446   2.289  -0.077  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.992   2.569   0.201  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.451   1.200  -3.099  1.00  0.00           H  
CONECT    1    2   25   26
CONECT    2    3   10   27
CONECT    3    4   28   29
CONECT    4    5    5    9
CONECT    5    6   30
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9    9   33
CONECT    9   34
CONECT   10   11   11   12
CONECT   12   13   35
CONECT   13   14   22   36
CONECT   14   15   37   38
CONECT   15   16   16   21
CONECT   16   17   39
CONECT   17   18   18   40
CONECT   18   19   20
CONECT   19   41
CONECT   20   21   21   42
CONECT   21   43
CONECT   22   23   23   24
CONECT   24   44
END

HMDB0029007
     RDKit          3D
Phenylalanyltyrosine
 44 45  0  0  0  0  0  0  0  0999 V2000
    2.5962    1.1102    0.1741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -0.1819   -0.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7289   -1.3106    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786   -1.1800    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510   -1.8250   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300   -1.7101    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732   -0.9362    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -0.2815    2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265   -0.4187    1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -0.3701   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -1.4302   -1.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    0.6839   -0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276    0.5216   -0.6992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1447    0.6510    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    0.5026    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1917   -0.7577    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548   -0.9020    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3948    0.1721    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7680    0.0265   -0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8153    1.4226    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4472    1.5732    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    1.4846   -1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    2.3041   -2.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    1.4910   -2.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    1.8237   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    1.2403    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -0.2600   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711   -1.1753    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -2.2644    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -2.4256   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1128   -2.2203   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -0.8429    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786    0.3102    2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    0.0768    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    1.5936    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -0.5027   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342    1.6714    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -0.1108    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300   -1.6068    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0014   -1.8936    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2127   -0.1121   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458    2.2891   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9916    2.5694    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512    1.2005   -3.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 10 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
  9  4  1  0
 21 15  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  6
  3 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  6
 14 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
F-Y	ChEBI
FY	ChEBI
L-Phe-L-tyr	ChEBI
F-Y dipeptide	HMDB
FY dipeptide	HMDB
L-Phenylalanyl-L-tyrosine	HMDB
Phe-tyr	HMDB
Phenylalanine tyrosine dipeptide	HMDB
Phenylalanine-tyrosine dipeptide	HMDB
N-L-Phenylalanyl-L-tyrosine	HMDB
N-Phenylalanyltyrosine	HMDB
Phenylalanyl-tyrosine	HMDB
Phenylalanyltyrosine	HMDB, ChEBI

Chemical Formula

C₁₈H₂₀N₂O₄

Average Molecular Weight

328.368

Monoisotopic Molecular Weight

328.142307132

IUPAC Name

(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

17355-18-9

SMILES

N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C18H20N2O4/c19-15(10-12-4-2-1-3-5-12)17(22)20-16(18(23)24)11-13-6-8-14(21)9-7-13/h1-9,15-16,21H,10-11,19H2,(H,20,22)(H,23,24)/t15-,16-/m0/s1

InChI Key

FSXRLASFHBWESK-HOTGVXAUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
Alpha-amino acid amide
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Fatty amide
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Primary aliphatic amine
Amine
Organic oxygen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dipeptide (CHEBI:73637 )

Ontology

Not Available

Feces (PMID: 27015276)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	-0.37	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	-0.7	ALOGPS
logP	-0.37	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.54	ChemAxon
pKa (Strongest Basic)	8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	89.01 m³·mol⁻¹	ChemAxon
Polarizability	34.58 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]+	176.468	30932474
DeepCCS	[M-H]-	174.11	30932474
DeepCCS	[M-2H]-	208.003	30932474
DeepCCS	[M+Na]+	183.231	30932474
AllCCS	[M+H]+	179.0	32859911
AllCCS	[M+H-H2O]+	176.1	32859911
AllCCS	[M+NH4]+	181.7	32859911
AllCCS	[M+Na]+	182.4	32859911
AllCCS	[M-H]-	176.1	32859911
AllCCS	[M+Na-2H]-	176.1	32859911
AllCCS	[M+HCOO]-	176.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenylalanyltyrosine	N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	4366.4	Standard polar	33892256
Phenylalanyltyrosine	N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	2379.1	Standard non polar	33892256
Phenylalanyltyrosine	N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	3192.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phenylalanyltyrosine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@@H](N)CC2=CC=CC=C2)C(=O)O)C=C1	3000.0	Semi standard non polar	33892256
Phenylalanyltyrosine,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC1=CC=CC=C1	2914.6	Semi standard non polar	33892256
Phenylalanyltyrosine,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3008.7	Semi standard non polar	33892256
Phenylalanyltyrosine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2887.2	Semi standard non polar	33892256
Phenylalanyltyrosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@@H](N)CC1=CC=CC=C1	2908.3	Semi standard non polar	33892256
Phenylalanyltyrosine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2959.6	Semi standard non polar	33892256
Phenylalanyltyrosine,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC2=CC=CC=C2)[Si](C)(C)C)C=C1	2892.3	Semi standard non polar	33892256
Phenylalanyltyrosine,2TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2898.0	Semi standard non polar	33892256
Phenylalanyltyrosine,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2806.5	Semi standard non polar	33892256
Phenylalanyltyrosine,2TMS,isomer #6	C[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3088.7	Semi standard non polar	33892256
Phenylalanyltyrosine,2TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2902.8	Semi standard non polar	33892256
Phenylalanyltyrosine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2924.1	Semi standard non polar	33892256
Phenylalanyltyrosine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2777.1	Standard non polar	33892256
Phenylalanyltyrosine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2850.6	Semi standard non polar	33892256
Phenylalanyltyrosine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2744.5	Standard non polar	33892256
Phenylalanyltyrosine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CC2=CC=CC=C2)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3066.3	Semi standard non polar	33892256
Phenylalanyltyrosine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CC2=CC=CC=C2)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	2884.5	Standard non polar	33892256
Phenylalanyltyrosine,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2920.4	Semi standard non polar	33892256
Phenylalanyltyrosine,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2838.9	Standard non polar	33892256
Phenylalanyltyrosine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2999.4	Semi standard non polar	33892256
Phenylalanyltyrosine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2909.3	Standard non polar	33892256
Phenylalanyltyrosine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2860.6	Semi standard non polar	33892256
Phenylalanyltyrosine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2838.1	Standard non polar	33892256
Phenylalanyltyrosine,3TMS,isomer #7	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3023.2	Semi standard non polar	33892256
Phenylalanyltyrosine,3TMS,isomer #7	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2971.5	Standard non polar	33892256
Phenylalanyltyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	3054.3	Semi standard non polar	33892256
Phenylalanyltyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2892.3	Standard non polar	33892256
Phenylalanyltyrosine,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2902.9	Semi standard non polar	33892256
Phenylalanyltyrosine,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2838.0	Standard non polar	33892256
Phenylalanyltyrosine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CC2=CC=CC=C2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3064.7	Semi standard non polar	33892256
Phenylalanyltyrosine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CC2=CC=CC=C2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2951.0	Standard non polar	33892256
Phenylalanyltyrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3029.3	Semi standard non polar	33892256
Phenylalanyltyrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2953.9	Standard non polar	33892256
Phenylalanyltyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3101.4	Semi standard non polar	33892256
Phenylalanyltyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2963.9	Standard non polar	33892256
Phenylalanyltyrosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@@H](N)CC2=CC=CC=C2)C(=O)O)C=C1	3262.4	Semi standard non polar	33892256
Phenylalanyltyrosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC1=CC=CC=C1	3207.7	Semi standard non polar	33892256
Phenylalanyltyrosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3226.7	Semi standard non polar	33892256
Phenylalanyltyrosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3175.4	Semi standard non polar	33892256
Phenylalanyltyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)[C@@H](N)CC1=CC=CC=C1	3418.5	Semi standard non polar	33892256
Phenylalanyltyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3432.3	Semi standard non polar	33892256
Phenylalanyltyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	3436.7	Semi standard non polar	33892256
Phenylalanyltyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3344.2	Semi standard non polar	33892256
Phenylalanyltyrosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3350.8	Semi standard non polar	33892256
Phenylalanyltyrosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3541.0	Semi standard non polar	33892256
Phenylalanyltyrosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3374.4	Semi standard non polar	33892256
Phenylalanyltyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3586.1	Semi standard non polar	33892256
Phenylalanyltyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3349.7	Standard non polar	33892256
Phenylalanyltyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3623.3	Semi standard non polar	33892256
Phenylalanyltyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3306.2	Standard non polar	33892256
Phenylalanyltyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3808.6	Semi standard non polar	33892256
Phenylalanyltyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3411.8	Standard non polar	33892256
Phenylalanyltyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3617.8	Semi standard non polar	33892256
Phenylalanyltyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3389.0	Standard non polar	33892256
Phenylalanyltyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3699.4	Semi standard non polar	33892256
Phenylalanyltyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3439.3	Standard non polar	33892256
Phenylalanyltyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3535.8	Semi standard non polar	33892256
Phenylalanyltyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3394.5	Standard non polar	33892256
Phenylalanyltyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3714.4	Semi standard non polar	33892256
Phenylalanyltyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3480.8	Standard non polar	33892256
Phenylalanyltyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3980.1	Semi standard non polar	33892256
Phenylalanyltyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3561.0	Standard non polar	33892256
Phenylalanyltyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3772.7	Semi standard non polar	33892256
Phenylalanyltyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3535.8	Standard non polar	33892256
Phenylalanyltyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3981.9	Semi standard non polar	33892256
Phenylalanyltyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3617.2	Standard non polar	33892256
Phenylalanyltyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3892.3	Semi standard non polar	33892256
Phenylalanyltyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3636.5	Standard non polar	33892256
Phenylalanyltyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4139.8	Semi standard non polar	33892256
Phenylalanyltyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3763.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylalanyltyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylalanyltyrosine 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 - Phenylalanyltyrosine 10V, Positive-QTOF	splash10-00fr-1917000000-5ee1be1ca25d6f60c56d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanyltyrosine 20V, Positive-QTOF	splash10-006x-6900000000-807b22e149d769c1f348	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanyltyrosine 40V, Positive-QTOF	splash10-002f-9600000000-bfadd39abe82e6903d5d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanyltyrosine 10V, Negative-QTOF	splash10-004i-0119000000-245b35e4d2a0c692f00e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanyltyrosine 20V, Negative-QTOF	splash10-00o3-4912000000-7317fdac23b7a103078b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanyltyrosine 40V, Negative-QTOF	splash10-00tf-6910000000-5e028c8ad8ad6c383154	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112023

KNApSAcK ID

Not Available

Chemspider ID

449878

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13341191

PDB ID

Not Available

ChEBI ID

73637

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

Hawthorne SJ, Halton DW, Walker B: Identification and characterization of the cysteine and serine proteinases of the trematode, Haplometra cylindracea and determination of their haemoglobinase activity. Parasitology. 1994 Jun;108 ( Pt 5):595-601. [PubMed:8052515 ]
Simpkins C: A new cytochrome C reducing dipeptide. J Natl Med Assoc. 1990 Feb;82(2):113-6. [PubMed:2154586 ]
Fowler GJ, Visschers RW, Grief GG, van Grondelle R, Hunter CN: Genetically modified photosynthetic antenna complexes with blueshifted absorbance bands. Nature. 1992 Feb 27;355(6363):848-50. [PubMed:1538765 ]

Showing metabocard for Phenylalanyltyrosine (HMDB0029007)

MOL for HMDB0029007 (Phenylalanyltyrosine)

3D MOL for HMDB0029007 (Phenylalanyltyrosine)

3D SDF for HMDB0029007 (Phenylalanyltyrosine)

3D-SDF for HMDB0029007 (Phenylalanyltyrosine)

PDB for HMDB0029007 (Phenylalanyltyrosine)

3D PDB for HMDB0029007 (Phenylalanyltyrosine)

SMILES for HMDB0029007 (Phenylalanyltyrosine)

INCHI for HMDB0029007 (Phenylalanyltyrosine)

Structure for HMDB0029007 (Phenylalanyltyrosine)

3D Structure for HMDB0029007 (Phenylalanyltyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra