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Showing metabocard for N-Formylphenylalanine (HMDB0240317)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-04-02 21:58:34 UTC
Update Date2022-03-07 03:18:15 UTC
HMDB IDHMDB0240317
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Formylphenylalanine
DescriptionN-Formylphenylalanine, also known as OHC-Phe-OH, belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Formylphenylalanine has been identified in the human placenta (PMID: 32033212 ).
Structure
Data?1574439091
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240317 (N-Formylphenylalanine)


  Mrv1652311221917072D          

 14 14  0  0  0  0            999 V2000
10000.7294 9999.9999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.014610000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7294 9999.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.4421 9998.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.442110000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1569 9999.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.442110001.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.301710000.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.587310000.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.872710000.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8727 9999.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5872 9998.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3017 9999.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4416 9997.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  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  8  1  0  0  0  0
  2  8  1  0  0  0  0
  4 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0240317 (N-Formylphenylalanine)

HMDB0240317
     RDKit          3D
N-Formylphenylalanine
 25 25  0  0  0  0  0  0  0  0999 V2000
    2.9604   -2.8627    1.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -2.1680    0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   -0.8903    0.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386    0.4767    0.4069 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7831    0.8025   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595    0.2630   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -1.0345   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -1.4930   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790   -0.7056   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290    0.6413   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    1.0749   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    1.2629    1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191    0.6873    2.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    2.6312    1.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -2.9373    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677   -0.6002    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355    0.9798    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    1.9235   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    0.5500   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098   -1.6572   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758   -2.5163   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173   -1.0535   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    1.2726   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799    2.1274   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    3.2255    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 11  6  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  6
  5 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0240317 (N-Formylphenylalanine)


  Mrv1652311221917072D          

 14 14  0  0  0  0            999 V2000
10000.7294 9999.9999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.014610000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7294 9999.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.4421 9998.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.442110000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1569 9999.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.442110001.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.301710000.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.587310000.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.872710000.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8727 9999.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5872 9998.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3017 9999.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4416 9997.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  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  8  1  0  0  0  0
  2  8  1  0  0  0  0
  4 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240317

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12)(H,13,14)/t9-/m0/s1

> <INCHI_KEY>
NSTPXGARCQOSAU-VIFPVBQESA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.1992

> <EXACT_MASS>
193.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.115405308047627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-formamido-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.8477629480000001

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.903542048267166

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.94464099625633

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5730346292616728

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
50.069600000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-formamido-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240317 (N-Formylphenylalanine)

HMDB0240317
     RDKit          3D
N-Formylphenylalanine
 25 25  0  0  0  0  0  0  0  0999 V2000
    2.9604   -2.8627    1.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -2.1680    0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   -0.8903    0.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386    0.4767    0.4069 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7831    0.8025   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595    0.2630   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -1.0345   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -1.4930   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790   -0.7056   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290    0.6413   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    1.0749   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    1.2629    1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191    0.6873    2.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    2.6312    1.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -2.9373    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677   -0.6002    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355    0.9798    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    1.9235   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    0.5500   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098   -1.6572   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758   -2.5163   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173   -1.0535   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    1.2726   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799    2.1274   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    3.2255    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 11  6  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  6
  5 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 14 25  1  0
M  END
Download

PDB for HMDB0240317 (N-Formylphenylalanine)

HEADER    PROTEIN                                 22-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-NOV-19         0                                  
HETATM    1  C   UNK     0    8668.0288666.666   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.6948667.436   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8668.0288665.130   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8669.3598664.359   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8669.3598667.436   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8670.6938666.666   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8669.3598668.974   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8665.3638666.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8664.0308667.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8662.6968666.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8662.6968665.128   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8664.0298664.358   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8665.3638665.128   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8669.3588662.819   0.000  0.00  0.00           O+0
CONECT    1    2    3    5                                                  
CONECT    2    1    8                                                       
CONECT    3    1    4                                                       
CONECT    4    3   14                                                       
CONECT    5    1    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    9   13    2                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    4                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0240317 (N-Formylphenylalanine)

COMPND    HMDB0240317
HETATM    1  O1  UNL     1       2.960  -2.863   1.325  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.014  -2.168   0.792  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.833  -0.890   0.606  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.639   0.477   0.407  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.783   0.803  -0.810  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.559   0.263  -0.776  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.809  -1.034  -1.117  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.119  -1.493  -1.104  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.179  -0.706  -0.762  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.929   0.641  -0.407  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.616   1.075  -0.430  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.214   1.263   1.602  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.019   0.687   2.690  1.00  0.00           O  
HETATM   14  O3  UNL     1       1.032   2.631   1.518  1.00  0.00           O  
HETATM   15  H1  UNL     1       1.220  -2.937   0.450  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.968  -0.600   1.309  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.635   0.980   0.141  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.722   1.924  -0.814  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.353   0.550  -1.721  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.010  -1.657  -1.398  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.276  -2.516  -1.378  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.217  -1.053  -0.743  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.751   1.273  -0.138  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.480   2.127  -0.131  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.533   3.225   0.887  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4   16
CONECT    4    5   12   17
CONECT    5    6   18   19
CONECT    6    7    7   11
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   24
CONECT   12   13   13   14
CONECT   14   25
END
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SMILES for HMDB0240317 (N-Formylphenylalanine)

OC(=O)[C@H](CC1=CC=CC=C1)NC=O
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INCHI for HMDB0240317 (N-Formylphenylalanine)

InChI=1S/C10H11NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12)(H,13,14)/t9-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2S)-2-Formamido-3-phenyl-propanoic acidChEBI
For-pheChEBI
N-Formyl-3-phenyl-L-alanineChEBI
N-FormylphenylalanineChEBI
OHC-Phe-OHChEBI
(2S)-2-Formamido-3-phenyl-propanoateGenerator
(2S)-2-Formamido-3-phenylpropanoic acidHMDB
(2S)-2-Formamido-3-phenylpropionic acidHMDB
L-N-FormylphenylalanineHMDB
N-Formyl-3-phenylalanineHMDB
N-Formyl-L-phenylalanineHMDB
Chemical FormulaC10H11NO3
Average Molecular Weight193.1992
Monoisotopic Molecular Weight193.073893223
IUPAC Name(2S)-2-formamido-3-phenylpropanoic acid
Traditional Name(2S)-2-formamido-3-phenylpropanoic acid
CAS Registry Number13200-85-6
SMILES
OC(=O)[C@H](CC1=CC=CC=C1)NC=O
InChI Identifier
InChI=1S/C10H11NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12)(H,13,14)/t9-/m0/s1
InChI KeyNSTPXGARCQOSAU-VIFPVBQESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPhenylalanine and derivatives
Alternative Parents
Substituents
  • Phenylalanine or derivatives
  • N-acyl-l-alpha-amino acid
  • N-formyl-alpha-amino acid
  • N-formyl-alpha amino acid or derivatives
  • 3-phenylpropanoic-acid
  • Amphetamine or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.55ALOGPS
logP0.85ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.94ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.07 m³·mol⁻¹ChemAxon
Polarizability19.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+141.07430932474
DeepCCS[M-H]-138.67830932474
DeepCCS[M-2H]-172.97930932474
DeepCCS[M+Na]+147.43330932474
AllCCS[M+H]+143.832859911
AllCCS[M+H-H2O]+139.932859911
AllCCS[M+NH4]+147.432859911
AllCCS[M+Na]+148.432859911
AllCCS[M-H]-141.832859911
AllCCS[M+Na-2H]-142.532859911
AllCCS[M+HCOO]-143.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-FormylphenylalanineOC(=O)[C@H](CC1=CC=CC=C1)NC=O2918.1Standard polar33892256
N-FormylphenylalanineOC(=O)[C@H](CC1=CC=CC=C1)NC=O1690.2Standard non polar33892256
N-FormylphenylalanineOC(=O)[C@H](CC1=CC=CC=C1)NC=O1775.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Formylphenylalanine,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC=O1757.9Semi standard non polar33892256
N-Formylphenylalanine,1TMS,isomer #2C[Si](C)(C)N(C=O)[C@@H](CC1=CC=CC=C1)C(=O)O1813.8Semi standard non polar33892256
N-Formylphenylalanine,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C=O)[Si](C)(C)C1810.1Semi standard non polar33892256
N-Formylphenylalanine,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C=O)[Si](C)(C)C1826.6Standard non polar33892256
N-Formylphenylalanine,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C=O)[Si](C)(C)C2192.9Standard polar33892256
N-Formylphenylalanine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC=O1992.9Semi standard non polar33892256
N-Formylphenylalanine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C=O)[C@@H](CC1=CC=CC=C1)C(=O)O2028.8Semi standard non polar33892256
N-Formylphenylalanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C=O)[Si](C)(C)C(C)(C)C2259.3Semi standard non polar33892256
N-Formylphenylalanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C=O)[Si](C)(C)C(C)(C)C2244.3Standard non polar33892256
N-Formylphenylalanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C=O)[Si](C)(C)C(C)(C)C2431.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Formylphenylalanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Formylphenylalanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Formylphenylalanine 10V, Positive-QTOFsplash10-00r7-0900000000-e8d98df4ef212a7747332021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Formylphenylalanine 20V, Positive-QTOFsplash10-00di-2900000000-348a73126a67e691825a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Formylphenylalanine 40V, Positive-QTOFsplash10-0006-9400000000-3022f16c8dc4a4ab56972021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Formylphenylalanine 10V, Negative-QTOFsplash10-0006-1900000000-488274cc870f7ae5c6452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Formylphenylalanine 20V, Negative-QTOFsplash10-0006-9400000000-8c37b2643e9967ae65b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Formylphenylalanine 40V, Negative-QTOFsplash10-0f6x-9500000000-052924441b9cc81dad722021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID663938
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound759256
PDB IDNot Available
ChEBI ID133534
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]