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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:19:21 UTC

Update Date

2022-09-22 17:45:01 UTC

HMDB ID

HMDB0252434

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(N-Formyl-L-methionyl)-L-phenylalanine

Description

N-(N-Formyl-L-methionyl)-L-phenylalanine, also known as F-met-phe or FMP, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review a significant number of articles have been published on N-(N-Formyl-L-methionyl)-L-phenylalanine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(n-formyl-l-methionyl)-l-phenylalanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(N-Formyl-L-methionyl)-L-phenylalanine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0252434
     RDKit          3D
N-(N-Formyl-L-methionyl)-L-phenylalanine
 42 42  0  0  0  0  0  0  0  0999 V2000
    6.5250    1.0689    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110    0.8489    0.4825 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956   -0.5956   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -0.7409   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -0.9212    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942   -2.0862    1.4855 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -2.0366    2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -0.9236    3.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -0.9026    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453   -1.6040    1.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435   -0.2139   -0.1808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -0.2464   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    1.1435   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    1.2785   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293    1.3810    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191    1.5223    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2685    1.5563   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5541    1.4549   -1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852    1.3174   -1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369   -1.1076   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -1.6701   -2.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -1.2961   -1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121    2.0637    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9284    1.0536    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    0.2318   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700   -0.3365   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194   -1.5056   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -1.5184   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    0.2368   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -0.0380    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -3.0252    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395   -2.9309    3.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780    0.3780   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -0.7370    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    1.5705   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    1.7398    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632    1.3488    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2059    1.6040    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3558    1.6669   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0775    1.4790   -2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820    1.2456   -2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207   -1.7535   -2.3066 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
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 20 22  1  0
 19 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
M  END


  Mrv1652309112112192D          

 22 22  0  0  0  0            999 V2000
    1.5077   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -5.5736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -5.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187   -3.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689   -3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3390   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -5.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -5.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -3.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.7673    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252434

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O4S/c1-22-8-7-12(16-10-18)14(19)17-13(15(20)21)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,16,18)(H,17,19)(H,20,21)

> <INCHI_KEY>
VZQJQFGSAAGNSI-UHFFFAOYSA-N

> <FORMULA>
C15H20N2O4S

> <MOLECULAR_WEIGHT>
324.4

> <EXACT_MASS>
324.114378306

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.85805393313746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-formamido-4-(methylsulfanyl)butanamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.9626723289999998

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.904260935385182

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9662701158768203

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4017059409703339

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
84.45570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-formamido-4-(methylsulfanyl)butanamido]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252434
     RDKit          3D
N-(N-Formyl-L-methionyl)-L-phenylalanine
 42 42  0  0  0  0  0  0  0  0999 V2000
    6.5250    1.0689    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110    0.8489    0.4825 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956   -0.5956   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -0.7409   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -0.9212    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942   -2.0862    1.4855 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -2.0366    2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -0.9236    3.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -0.9026    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453   -1.6040    1.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435   -0.2139   -0.1808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -0.2464   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    1.1435   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    1.2785   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293    1.3810    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191    1.5223    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2685    1.5563   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5541    1.4549   -1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852    1.3174   -1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369   -1.1076   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -1.6701   -2.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -1.2961   -1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121    2.0637    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9284    1.0536    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    0.2318   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700   -0.3365   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194   -1.5056   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -1.5184   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    0.2368   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -0.0380    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -3.0252    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395   -2.9309    3.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780    0.3780   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -0.7370    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    1.5705   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    1.7398    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632    1.3488    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2059    1.6040    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3558    1.6669   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0775    1.4790   -2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820    1.2456   -2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207   -1.7535   -2.3066 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
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 20 22  1  0
 19 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.814 -10.113   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       4.327 -10.404   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.847  -9.531   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.855  -8.367   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.367  -8.658   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.871 -10.113   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      10.376  -7.494   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      11.888  -7.785   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.896  -6.621   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.408  -6.912   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.416  -5.748   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.929  -6.039   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.433  -7.494   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.425  -8.658   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.912  -8.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.392  -9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.904  -9.531   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      11.384 -10.404   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       7.351  -6.912   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.839  -6.621   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335  -5.166   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0252434
HETATM    1  C1  UNL     1       6.525   1.069   0.500  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.711   0.849   0.483  1.00  0.00           S  
HETATM    3  C2  UNL     1       4.296  -0.596  -0.553  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.783  -0.741  -0.589  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.207  -0.921   0.773  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.694  -2.086   1.485  1.00  0.00           N  
HETATM    7  C5  UNL     1       3.292  -2.037   2.765  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.430  -0.924   3.370  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.741  -0.903   0.729  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.145  -1.604   1.633  1.00  0.00           O  
HETATM   11  N2  UNL     1      -0.044  -0.214  -0.181  1.00  0.00           N  
HETATM   12  C7  UNL     1      -1.508  -0.246  -0.155  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.030   1.143  -0.256  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.498   1.278  -0.257  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.229   1.381   0.887  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.619   1.522   0.922  1.00  0.00           C  
HETATM   17  C12 UNL     1      -6.268   1.556  -0.322  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.554   1.455  -1.482  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.185   1.317  -1.469  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.937  -1.108  -1.287  1.00  0.00           C  
HETATM   21  O3  UNL     1      -1.126  -1.670  -2.079  1.00  0.00           O  
HETATM   22  O4  UNL     1      -3.293  -1.296  -1.475  1.00  0.00           O  
HETATM   23  H1  UNL     1       6.712   2.064   0.006  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.928   1.054   1.546  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.007   0.232  -0.042  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.670  -0.337  -1.587  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.819  -1.506  -0.244  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.527  -1.518  -1.312  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.389   0.237  -1.001  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.497  -0.038   1.441  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.596  -3.025   1.020  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.640  -2.931   3.247  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.378   0.378  -0.964  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.814  -0.737   0.807  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.597   1.570  -1.196  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.581   1.740   0.567  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.763   1.349   1.877  1.00  0.00           H  
HETATM   38  H16 UNL     1      -6.206   1.604   1.814  1.00  0.00           H  
HETATM   39  H17 UNL     1      -7.356   1.667  -0.378  1.00  0.00           H  
HETATM   40  H18 UNL     1      -6.077   1.479  -2.456  1.00  0.00           H  
HETATM   41  H19 UNL     1      -3.682   1.246  -2.424  1.00  0.00           H  
HETATM   42  H20 UNL     1      -3.621  -1.754  -2.307  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6    9   30
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    9   10   10   11
CONECT   11   12   33
CONECT   12   13   20   34
CONECT   13   14   35   36
CONECT   14   15   15   19
CONECT   15   16   37
CONECT   16   17   17   38
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   19   41
CONECT   20   21   21   22
CONECT   22   42
END

HMDB0252434
     RDKit          3D
N-(N-Formyl-L-methionyl)-L-phenylalanine
 42 42  0  0  0  0  0  0  0  0999 V2000
    6.5250    1.0689    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110    0.8489    0.4825 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956   -0.5956   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -0.7409   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -0.9212    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942   -2.0862    1.4855 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -2.0366    2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -0.9236    3.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -0.9026    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453   -1.6040    1.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435   -0.2139   -0.1808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -0.2464   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    1.1435   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    1.2785   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293    1.3810    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191    1.5223    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2685    1.5563   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5541    1.4549   -1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852    1.3174   -1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369   -1.1076   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -1.6701   -2.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -1.2961   -1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121    2.0637    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9284    1.0536    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    0.2318   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700   -0.3365   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194   -1.5056   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -1.5184   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    0.2368   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -0.0380    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -3.0252    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395   -2.9309    3.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780    0.3780   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -0.7370    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    1.5705   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    1.7398    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632    1.3488    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2059    1.6040    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3558    1.6669   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0775    1.4790   -2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820    1.2456   -2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207   -1.7535   -2.3066 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
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 20 22  1  0
 19 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-({1-hydroxy-2-[(hydroxymethylidene)amino]-4-(methylsulfanyl)butylidene}amino)-3-phenylpropanoate	HMDB
2-({1-hydroxy-2-[(hydroxymethylidene)amino]-4-(methylsulphanyl)butylidene}amino)-3-phenylpropanoate	HMDB
2-({1-hydroxy-2-[(hydroxymethylidene)amino]-4-(methylsulphanyl)butylidene}amino)-3-phenylpropanoic acid	HMDB
F-Met-phe	HMDB
FMP	HMDB
N-Formyl-met-phe	HMDB

Chemical Formula

C₁₅H₂₀N₂O₄S

Average Molecular Weight

324.4

Monoisotopic Molecular Weight

324.114378306

IUPAC Name

2-[2-formamido-4-(methylsulfanyl)butanamido]-3-phenylpropanoic acid

Traditional Name

2-[2-formamido-4-(methylsulfanyl)butanamido]-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H20N2O4S/c1-22-8-7-12(16-10-18)14(19)17-13(15(20)21)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,16,18)(H,17,19)(H,20,21)

InChI Key

VZQJQFGSAAGNSI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Monocyclic benzene moiety
Benzenoid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Dialkylthioether
Organic 1,3-dipolar compound
Thioether
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	0.58	ALOGPS
logP	0.96	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.5 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	84.46 m³·mol⁻¹	ChemAxon
Polarizability	33.86 Å³	ChemAxon
Number of Rings	1	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]+	170.208	30932474
DeepCCS	[M-H]-	167.85	30932474
DeepCCS	[M-2H]-	200.736	30932474
DeepCCS	[M+Na]+	176.302	30932474
AllCCS	[M+H]+	175.2	32859911
AllCCS	[M+H-H2O]+	172.4	32859911
AllCCS	[M+NH4]+	177.8	32859911
AllCCS	[M+Na]+	178.6	32859911
AllCCS	[M-H]-	174.2	32859911
AllCCS	[M+Na-2H]-	174.6	32859911
AllCCS	[M+HCOO]-	175.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.5844 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.12 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1756.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	245.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	135.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	121.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	376.1 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	456.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	138.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	960.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	444.1 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	1178.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	313.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	269.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	258.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	34.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(N-Formyl-L-methionyl)-L-phenylalanine	CSCCC(NC=O)C(=O)NC(CC1=CC=CC=C1)C(O)=O	3663.9	Standard polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine	CSCCC(NC=O)C(=O)NC(CC1=CC=CC=C1)C(O)=O	2153.9	Standard non polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine	CSCCC(NC=O)C(=O)NC(CC1=CC=CC=C1)C(O)=O	2764.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(N-Formyl-L-methionyl)-L-phenylalanine,2TMS,isomer #1	CSCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C=O)[Si](C)(C)C	2653.6	Semi standard non polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,2TMS,isomer #1	CSCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C=O)[Si](C)(C)C	2605.0	Standard non polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,2TMS,isomer #1	CSCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C=O)[Si](C)(C)C	3424.2	Standard polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,2TMS,isomer #2	CSCCC(NC=O)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2599.5	Semi standard non polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,2TMS,isomer #2	CSCCC(NC=O)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2565.3	Standard non polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,2TMS,isomer #2	CSCCC(NC=O)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3375.7	Standard polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,2TMS,isomer #3	CSCCC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N(C=O)[Si](C)(C)C	2630.8	Semi standard non polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,2TMS,isomer #3	CSCCC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N(C=O)[Si](C)(C)C	2670.5	Standard non polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,2TMS,isomer #3	CSCCC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N(C=O)[Si](C)(C)C	3515.6	Standard polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,3TMS,isomer #1	CSCCC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C=O)[Si](C)(C)C	2582.3	Semi standard non polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,3TMS,isomer #1	CSCCC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C=O)[Si](C)(C)C	2672.5	Standard non polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,3TMS,isomer #1	CSCCC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C=O)[Si](C)(C)C	3209.8	Standard polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,2TBDMS,isomer #1	CSCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	3116.3	Semi standard non polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,2TBDMS,isomer #1	CSCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	2995.8	Standard non polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,2TBDMS,isomer #1	CSCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	3548.4	Standard polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,2TBDMS,isomer #2	CSCCC(NC=O)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3106.3	Semi standard non polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,2TBDMS,isomer #2	CSCCC(NC=O)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2964.6	Standard non polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,2TBDMS,isomer #2	CSCCC(NC=O)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3491.5	Standard polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,2TBDMS,isomer #3	CSCCC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	3122.9	Semi standard non polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,2TBDMS,isomer #3	CSCCC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	3022.4	Standard non polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,2TBDMS,isomer #3	CSCCC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	3624.3	Standard polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,3TBDMS,isomer #1	CSCCC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	3299.1	Semi standard non polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,3TBDMS,isomer #1	CSCCC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	3216.2	Standard non polar	33892256
N-(N-Formyl-L-methionyl)-L-phenylalanine,3TBDMS,isomer #1	CSCCC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	3429.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Formyl-L-methionyl)-L-phenylalanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-9630000000-c0cd353fa2a511debe9c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Formyl-L-methionyl)-L-phenylalanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Formyl-L-methionyl)-L-phenylalanine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Formyl-L-methionyl)-L-phenylalanine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Formyl-L-methionyl)-L-phenylalanine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Formyl-L-methionyl)-L-phenylalanine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Formyl-L-methionyl)-L-phenylalanine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Formyl-L-methionyl)-L-phenylalanine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-Formyl-L-methionyl)-L-phenylalanine 10V, Positive-QTOF	splash10-004i-0947000000-96989476eb3f092d3617	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-Formyl-L-methionyl)-L-phenylalanine 20V, Positive-QTOF	splash10-0fl0-5920000000-ab64ce29c7de9a8d5ec7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-Formyl-L-methionyl)-L-phenylalanine 40V, Positive-QTOF	splash10-0ir0-9800000000-7acad9685c9e23003010	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-Formyl-L-methionyl)-L-phenylalanine 10V, Negative-QTOF	splash10-00di-0109000000-937a46383b03942d51d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-Formyl-L-methionyl)-L-phenylalanine 20V, Negative-QTOF	splash10-0002-9522000000-9c06a112656cc2cd4ce8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-Formyl-L-methionyl)-L-phenylalanine 40V, Negative-QTOF	splash10-0002-9300000000-39ad39eceb4467070495	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4212

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4365

PDB ID

Not Available

ChEBI ID

111175

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-(N-Formyl-L-methionyl)-L-phenylalanine (HMDB0252434)

MOL for HMDB0252434 (N-(N-Formyl-L-methionyl)-L-phenylalanine)

3D MOL for HMDB0252434 (N-(N-Formyl-L-methionyl)-L-phenylalanine)

3D SDF for HMDB0252434 (N-(N-Formyl-L-methionyl)-L-phenylalanine)

3D-SDF for HMDB0252434 (N-(N-Formyl-L-methionyl)-L-phenylalanine)

PDB for HMDB0252434 (N-(N-Formyl-L-methionyl)-L-phenylalanine)

3D PDB for HMDB0252434 (N-(N-Formyl-L-methionyl)-L-phenylalanine)

SMILES for HMDB0252434 (N-(N-Formyl-L-methionyl)-L-phenylalanine)

INCHI for HMDB0252434 (N-(N-Formyl-L-methionyl)-L-phenylalanine)

Structure for HMDB0252434 (N-(N-Formyl-L-methionyl)-L-phenylalanine)

3D Structure for HMDB0252434 (N-(N-Formyl-L-methionyl)-L-phenylalanine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra