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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:19 UTC

Update Date

2022-09-22 18:34:22 UTC

HMDB ID

HMDB0029001

Secondary Accession Numbers

HMDB29001

Metabolite Identification

Common Name

Phenylalanylmethionine

Description

Phenylalanylmethionine is a dipeptide composed of phenylalanine and methionine. 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

HMDB0029001
     RDKit          3D
Phenylalanylmethionine
 40 40  0  0  0  0  0  0  0  0999 V2000
    5.8682    0.3422   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846   -1.1329    0.5339 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982   -0.8891    1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -1.0157    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -0.2618   -0.0632 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9623   -0.4898   -0.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    0.5681   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    1.7574   -0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929    0.3269   -0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6824   -1.0873   -0.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    1.1505    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    0.9649    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981    1.8109   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6480    1.6509   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2484    0.6558    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4799   -0.1885    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   -0.0274    1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637   -0.9156   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -0.6849   -2.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -1.7533   -1.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601    1.0615   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0557   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8317    0.8198   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960   -1.6246    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    0.1211    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -2.1217    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -0.7431    2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    0.7808   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -1.4667   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292    0.6534   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -1.2751   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -1.4472    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    0.8891    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293    2.2102    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307    2.6078   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2578    2.2977   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3171    0.5236    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9272   -0.9824    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -0.6762    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605   -2.4651   -2.1993 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  1
  6 29  1  0
  9 30  1  6
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
M  END


  Mrv1652304062014062D          

 20 20  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
10003.2266 9999.8027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10003.940910000.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029001

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O3S/c1-20-8-7-12(14(18)19)16-13(17)11(15)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1

> <INCHI_KEY>
PYOHODCEOHCZBM-RYUDHWBXSA-N

> <FORMULA>
C14H20N2O3S

> <MOLECULAR_WEIGHT>
296.39

> <EXACT_MASS>
296.119463686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.84887200352053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-1.0715825951793017

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.740342642382

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.776106309579566

> <JCHEM_PKA_STRONGEST_BASIC>
8.009690170037802

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
79.5024

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029001
     RDKit          3D
Phenylalanylmethionine
 40 40  0  0  0  0  0  0  0  0999 V2000
    5.8682    0.3422   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846   -1.1329    0.5339 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982   -0.8891    1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -1.0157    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -0.2618   -0.0632 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9623   -0.4898   -0.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    0.5681   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    1.7574   -0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929    0.3269   -0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6824   -1.0873   -0.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    1.1505    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    0.9649    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981    1.8109   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6480    1.6509   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2484    0.6558    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4799   -0.1885    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   -0.0274    1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637   -0.9156   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -0.6849   -2.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -1.7533   -1.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601    1.0615   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0557   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8317    0.8198   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960   -1.6246    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    0.1211    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -2.1217    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -0.7431    2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    0.7808   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -1.4667   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292    0.6534   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -1.2751   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -1.4472    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    0.8891    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293    2.2102    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307    2.6078   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2578    2.2977   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3171    0.5236    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9272   -0.9824    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -0.6762    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605   -2.4651   -2.1993 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  1
  6 29  1  0
  9 30  1  6
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  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  S   UNK     0    8672.6908666.298   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0    8674.0238667.069   0.000  0.00  0.00           C+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                                                       
CONECT   17    9                                                            
CONECT   18    9                                                            
CONECT   19   16   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0029001
HETATM    1  C1  UNL     1       5.868   0.342  -0.552  1.00  0.00           C  
HETATM    2  S1  UNL     1       5.685  -1.133   0.534  1.00  0.00           S  
HETATM    3  C2  UNL     1       4.298  -0.889   1.589  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.918  -1.016   1.116  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.444  -0.262  -0.063  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.962  -0.490  -0.168  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.068   0.568  -0.333  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.457   1.757  -0.402  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.393   0.327  -0.434  1.00  0.00           C  
HETATM   10  N2  UNL     1      -1.682  -1.087  -0.326  1.00  0.00           N  
HETATM   11  C7  UNL     1      -2.069   1.150   0.641  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.540   0.965   0.609  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.298   1.811  -0.183  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.648   1.651  -0.221  1.00  0.00           C  
HETATM   15  C11 UNL     1      -6.248   0.656   0.522  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.480  -0.188   1.313  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.115  -0.027   1.353  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.864  -0.916  -1.374  1.00  0.00           C  
HETATM   19  O2  UNL     1       2.186  -0.685  -2.434  1.00  0.00           O  
HETATM   20  O3  UNL     1       3.923  -1.753  -1.510  1.00  0.00           O  
HETATM   21  H1  UNL     1       5.060   1.061  -0.360  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.990   0.056  -1.603  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.832   0.820  -0.206  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.396  -1.625   2.472  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.438   0.121   2.092  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.633  -2.122   0.996  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.258  -0.743   2.015  1.00  0.00           H  
HETATM   28  H8  UNL     1       2.670   0.781  -0.126  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.630  -1.467  -0.112  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.729   0.653  -1.447  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.707  -1.275  -0.346  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.284  -1.447   0.589  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.710   0.889   1.645  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.829   2.210   0.420  1.00  0.00           H  
HETATM   35  H15 UNL     1      -3.831   2.608  -0.780  1.00  0.00           H  
HETATM   36  H16 UNL     1      -6.258   2.298  -0.831  1.00  0.00           H  
HETATM   37  H17 UNL     1      -7.317   0.524   0.496  1.00  0.00           H  
HETATM   38  H18 UNL     1      -5.927  -0.982   1.910  1.00  0.00           H  
HETATM   39  H19 UNL     1      -3.474  -0.676   1.968  1.00  0.00           H  
HETATM   40  H20 UNL     1       3.961  -2.465  -2.199  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   18   28
CONECT    6    7   29
CONECT    7    8    8    9
CONECT    9   10   11   30
CONECT   10   31   32
CONECT   11   12   33   34
CONECT   12   13   13   17
CONECT   13   14   35
CONECT   14   15   15   36
CONECT   15   16   37
CONECT   16   17   17   38
CONECT   17   39
CONECT   18   19   19   20
CONECT   20   40
END

HMDB0029001
     RDKit          3D
Phenylalanylmethionine
 40 40  0  0  0  0  0  0  0  0999 V2000
    5.8682    0.3422   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846   -1.1329    0.5339 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982   -0.8891    1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -1.0157    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -0.2618   -0.0632 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9623   -0.4898   -0.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    0.5681   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    1.7574   -0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929    0.3269   -0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6824   -1.0873   -0.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    1.1505    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    0.9649    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981    1.8109   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6480    1.6509   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2484    0.6558    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4799   -0.1885    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   -0.0274    1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637   -0.9156   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -0.6849   -2.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -1.7533   -1.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601    1.0615   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0557   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8317    0.8198   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960   -1.6246    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    0.1211    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -2.1217    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -0.7431    2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    0.7808   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -1.4667   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292    0.6534   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -1.2751   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -1.4472    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    0.8891    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293    2.2102    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307    2.6078   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2578    2.2977   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3171    0.5236    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9272   -0.9824    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -0.6762    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605   -2.4651   -2.1993 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  1
  6 29  1  0
  9 30  1  6
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
FM	ChEBI
L-Phe-L-met	ChEBI
Phenylalanyl-methionine	ChEBI
F-m Dipeptide	HMDB
FM Dipeptide	HMDB
L-Phenylalanyl-L-methionine	HMDB
N-L-Phenylalanyl-L-methionine	HMDB
N-Phenylalanylmethionine	HMDB
Phe-met	HMDB
Phenylalanine methionine dipeptide	HMDB
Phenylalanine-methionine dipeptide	HMDB
Phenylalanylmethionine	HMDB, ChEBI

Chemical Formula

C₁₄H₂₀N₂O₃S

Average Molecular Weight

296.39

Monoisotopic Molecular Weight

296.119463686

IUPAC Name

(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid

CAS Registry Number

15080-84-9

SMILES

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

InChI Identifier

InChI=1S/C14H20N2O3S/c1-20-8-7-12(14(18)19)16-13(17)11(15)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1

InChI Key

PYOHODCEOHCZBM-RYUDHWBXSA-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
Phenylalanine or derivatives
Methionine or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Aralkylamine
Thia fatty acid
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Amino acid or derivatives
Carboxamide group
Carboxylic acid salt
Amino acid
Secondary carboxylic acid amide
Sulfenyl compound
Thioether
Dialkylthioether
Carboxylic acid
Monocarboxylic acid or derivatives
Organic zwitterion
Hydrocarbon derivative
Organic salt
Primary aliphatic amine
Organic nitrogen compound
Organonitrogen compound
Amine
Organic oxygen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dipeptide (CHEBI:74719 )

Ontology

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	-1.07	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	-0.01	ALOGPS
logP	-1.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	8.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	79.5 m³·mol⁻¹	ChemAxon
Polarizability	31.85 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	173.683	30932474
DeepCCS	[M-H]-	171.325	30932474
DeepCCS	[M-2H]-	204.211	30932474
DeepCCS	[M+Na]+	179.776	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.42 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9646 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.59 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	125.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1383.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	238.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	121.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	112.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	335.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	406.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	359.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	883.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	382.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	998.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	242.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	275.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	306.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	368.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	48.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenylalanylmethionine	CSCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(O)=O	3657.6	Standard polar	33892256
Phenylalanylmethionine	CSCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(O)=O	2352.2	Standard non polar	33892256
Phenylalanylmethionine	CSCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(O)=O	2598.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phenylalanylmethionine,1TMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2504.7	Semi standard non polar	33892256
Phenylalanylmethionine,1TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O	2546.3	Semi standard non polar	33892256
Phenylalanylmethionine,1TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2457.4	Semi standard non polar	33892256
Phenylalanylmethionine,2TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2524.3	Semi standard non polar	33892256
Phenylalanylmethionine,2TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2459.2	Standard non polar	33892256
Phenylalanylmethionine,2TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2418.8	Semi standard non polar	33892256
Phenylalanylmethionine,2TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2443.3	Standard non polar	33892256
Phenylalanylmethionine,2TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	2491.5	Semi standard non polar	33892256
Phenylalanylmethionine,2TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	2501.6	Standard non polar	33892256
Phenylalanylmethionine,2TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2655.2	Semi standard non polar	33892256
Phenylalanylmethionine,2TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2530.8	Standard non polar	33892256
Phenylalanylmethionine,3TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	2466.3	Semi standard non polar	33892256
Phenylalanylmethionine,3TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	2533.7	Standard non polar	33892256
Phenylalanylmethionine,3TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2620.6	Semi standard non polar	33892256
Phenylalanylmethionine,3TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2586.7	Standard non polar	33892256
Phenylalanylmethionine,3TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2585.1	Semi standard non polar	33892256
Phenylalanylmethionine,3TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2627.7	Standard non polar	33892256
Phenylalanylmethionine,4TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2624.5	Semi standard non polar	33892256
Phenylalanylmethionine,4TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2657.4	Standard non polar	33892256
Phenylalanylmethionine,1TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2764.2	Semi standard non polar	33892256
Phenylalanylmethionine,1TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	2766.9	Semi standard non polar	33892256
Phenylalanylmethionine,1TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2702.2	Semi standard non polar	33892256
Phenylalanylmethionine,2TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2997.4	Semi standard non polar	33892256
Phenylalanylmethionine,2TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2851.8	Standard non polar	33892256
Phenylalanylmethionine,2TBDMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2944.3	Semi standard non polar	33892256
Phenylalanylmethionine,2TBDMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2839.3	Standard non polar	33892256
Phenylalanylmethionine,2TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2965.4	Semi standard non polar	33892256
Phenylalanylmethionine,2TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2866.8	Standard non polar	33892256
Phenylalanylmethionine,2TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3124.1	Semi standard non polar	33892256
Phenylalanylmethionine,2TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2895.1	Standard non polar	33892256
Phenylalanylmethionine,3TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(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	3167.8	Semi standard non polar	33892256
Phenylalanylmethionine,3TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(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	3065.9	Standard non polar	33892256
Phenylalanylmethionine,3TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3333.6	Semi standard non polar	33892256
Phenylalanylmethionine,3TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3112.2	Standard non polar	33892256
Phenylalanylmethionine,3TBDMS,isomer #3	CSCC[C@@H](C(=O)O)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	3306.3	Semi standard non polar	33892256
Phenylalanylmethionine,3TBDMS,isomer #3	CSCC[C@@H](C(=O)O)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	3132.3	Standard non polar	33892256
Phenylalanylmethionine,4TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(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)[Si](C)(C)C(C)(C)C	3515.7	Semi standard non polar	33892256
Phenylalanylmethionine,4TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(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)[Si](C)(C)C(C)(C)C	3316.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylalanylmethionine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylalanylmethionine 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 - Phenylalanylmethionine 10V, Positive-QTOF	splash10-0002-0490000000-3f4c5b9c1cb749501425	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanylmethionine 20V, Positive-QTOF	splash10-00dl-4930000000-ddf82778f7db0944771a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanylmethionine 40V, Positive-QTOF	splash10-0006-9400000000-46952f6f72dede755294	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanylmethionine 10V, Negative-QTOF	splash10-0002-0090000000-e099b0c2c64ddee9c4f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanylmethionine 20V, Negative-QTOF	splash10-0002-9270000000-09d4a94f55ce6b7b49cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanylmethionine 40V, Negative-QTOF	splash10-0002-9300000000-c07bf6a535f5ecc33a48	2021-09-22	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

Blood
Feces
Urine

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
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
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

FDB112019

KNApSAcK ID

Not Available

Chemspider ID

5374072

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7010505

PDB ID

Not Available

ChEBI ID

74719

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

Anderson L, Bussler B, Martins H, Dufton M: Enkephalin-processing oligopeptidases in cobra venom: inhibition by thiorphan and bestatin reveals co-operative actions. Toxicon. 1998 May;36(5):719-28. [PubMed:9655632 ]

Showing metabocard for Phenylalanylmethionine (HMDB0029001)

MOL for HMDB0029001 (Phenylalanylmethionine)

3D MOL for HMDB0029001 (Phenylalanylmethionine)

3D SDF for HMDB0029001 (Phenylalanylmethionine)

3D-SDF for HMDB0029001 (Phenylalanylmethionine)

PDB for HMDB0029001 (Phenylalanylmethionine)

3D PDB for HMDB0029001 (Phenylalanylmethionine)

SMILES for HMDB0029001 (Phenylalanylmethionine)

INCHI for HMDB0029001 (Phenylalanylmethionine)

Structure for HMDB0029001 (Phenylalanylmethionine)

3D Structure for HMDB0029001 (Phenylalanylmethionine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra