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Showing metabocard for Amidinophenylpyruvic acid (HMDB0248299)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:33:54 UTC
Update Date2021-09-26 22:58:30 UTC
HMDB IDHMDB0248299
Secondary Accession NumbersNone
Metabolite Identification
Common NameAmidinophenylpyruvic acid
DescriptionAmidinophenylpyruvic acid, also known as 4-APPA, belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. Based on a literature review very few articles have been published on Amidinophenylpyruvic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Amidinophenylpyruvic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Amidinophenylpyruvic acid 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248299 (Amidinophenylpyruvic acid)


  Mrv1652309112103342D          

 15 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248299 (Amidinophenylpyruvic acid)

HMDB0248299
     RDKit          3D
Amidinophenylpyruvic acid
 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.2829   -2.5442   -0.3177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -1.6858    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -2.1515    0.3945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286   -0.2672    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    0.6047   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704    0.0806   -1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    2.0501   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    2.5513    0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    2.9155   -1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226    0.0063    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -0.1595   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    0.1017   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    0.5323   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    0.6979    0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372    0.4371    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -3.5311   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -1.9100    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -2.7661   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -0.0572    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503    3.2833   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -0.4940   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307   -0.0274   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.7202   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018    1.0356    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    0.5774    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
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3D SDF for HMDB0248299 (Amidinophenylpyruvic acid)


  Mrv1652309112103342D          

 15 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248299

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=N)C(C(=O)C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O3/c11-9(12)7(8(13)10(14)15)6-4-2-1-3-5-6/h1-5,7H,(H3,11,12)(H,14,15)

> <INCHI_KEY>
MPXCPPIJRDRZES-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O3

> <MOLECULAR_WEIGHT>
206.201

> <EXACT_MASS>
206.06914219

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.607414268194155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carbamimidoyl-2-oxo-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.7472308147046446

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.367975443323797

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.672949042428231

> <JCHEM_PKA_STRONGEST_BASIC>
10.81318277474079

> <JCHEM_POLAR_SURFACE_AREA>
104.24

> <JCHEM_REFRACTIVITY>
63.41960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamimidoyl-2-oxo-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0248299 (Amidinophenylpyruvic acid)

HMDB0248299
     RDKit          3D
Amidinophenylpyruvic acid
 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.2829   -2.5442   -0.3177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -1.6858    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -2.1515    0.3945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286   -0.2672    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    0.6047   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704    0.0806   -1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    2.0501   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    2.5513    0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    2.9155   -1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226    0.0063    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -0.1595   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    0.1017   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    0.5323   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    0.6979    0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372    0.4371    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -3.5311   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -1.9100    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -2.7661   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -0.0572    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503    3.2833   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -0.4940   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307   -0.0274   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.7202   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018    1.0356    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    0.5774    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
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PDB for HMDB0248299 (Amidinophenylpyruvic acid)

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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0248299 (Amidinophenylpyruvic acid)

COMPND    HMDB0248299
HETATM    1  N1  UNL     1      -0.283  -2.544  -0.318  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.142  -1.686   0.123  1.00  0.00           C  
HETATM    3  N2  UNL     1      -2.457  -2.152   0.394  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.829  -0.267   0.356  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.684   0.605  -0.470  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.470   0.081  -1.301  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.625   2.050  -0.333  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.833   2.551   0.501  1.00  0.00           O  
HETATM    9  O3  UNL     1      -2.404   2.915  -1.084  1.00  0.00           O  
HETATM   10  C5  UNL     1       0.623   0.006   0.137  1.00  0.00           C  
HETATM   11  C6  UNL     1       1.211  -0.160  -1.100  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.553   0.102  -1.268  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.365   0.532  -0.240  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.781   0.698   0.993  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.437   0.437   1.164  1.00  0.00           C  
HETATM   16  H1  UNL     1      -0.503  -3.531  -0.479  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.982  -1.910   1.270  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.918  -2.766  -0.320  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.040  -0.057   1.425  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.250   3.283  -0.643  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.616  -0.494  -1.933  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.031  -0.027  -2.250  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.410   0.720  -0.436  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.402   1.036   1.814  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.992   0.577   2.162  1.00  0.00           H  
CONECT    1    2    2   16
CONECT    2    3    4
CONECT    3   17   18
CONECT    4    5   10   19
CONECT    5    6    6    7
CONECT    7    8    8    9
CONECT    9   20
CONECT   10   11   11   15
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   14   23
CONECT   14   15   15   24
CONECT   15   25
END
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SMILES for HMDB0248299 (Amidinophenylpyruvic acid)

NC(=N)C(C(=O)C(O)=O)C1=CC=CC=C1
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INCHI for HMDB0248299 (Amidinophenylpyruvic acid)

InChI=1S/C10H10N2O3/c11-9(12)7(8(13)10(14)15)6-4-2-1-3-5-6/h1-5,7H,(H3,11,12)(H,14,15)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AmidinophenylpyruvateGenerator
4-APPAHMDB
4-Amidinophenylpyroracemic acidHMDB
4-Amidinophenylpyruvic acidHMDB
Amidinophenylpyruvic acid, dihydrochlorideHMDB
Amidinophenylpyruvic acid, monohydrochlorideHMDB
Chemical FormulaC10H10N2O3
Average Molecular Weight206.201
Monoisotopic Molecular Weight206.06914219
IUPAC Name3-carbamimidoyl-2-oxo-3-phenylpropanoic acid
Traditional Name3-carbamimidoyl-2-oxo-3-phenylpropanoic acid
CAS Registry NumberNot Available
SMILES
NC(=N)C(C(=O)C(O)=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H10N2O3/c11-9(12)7(8(13)10(14)15)6-4-2-1-3-5-6/h1-5,7H,(H3,11,12)(H,14,15)
InChI KeyMPXCPPIJRDRZES-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpyruvic acid derivatives
Direct ParentPhenylpyruvic acid derivatives
Alternative Parents
Substituents
  • Phenylpyruvate
  • 3-phenylpropanoic-acid
  • Keto acid
  • Alpha-keto acid
  • Alpha-hydroxy ketone
  • Ketone
  • Carboximidamide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carboxylic acid amidine
  • Amidine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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
logP0.15ALOGPS
logP-0.75ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)2.67ChemAxon
pKa (Strongest Basic)10.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.24 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity63.42 m³·mol⁻¹ChemAxon
Polarizability19.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+147.62530932474
DeepCCS[M-H]-145.22930932474
DeepCCS[M-2H]-178.40630932474
DeepCCS[M+Na]+153.59230932474
AllCCS[M+H]+144.832859911
AllCCS[M+H-H2O]+140.732859911
AllCCS[M+NH4]+148.532859911
AllCCS[M+Na]+149.632859911
AllCCS[M-H]-142.532859911
AllCCS[M+Na-2H]-142.932859911
AllCCS[M+HCOO]-143.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Amidinophenylpyruvic acidNC(=N)C(C(=O)C(O)=O)C1=CC=CC=C13283.2Standard polar33892256
Amidinophenylpyruvic acidNC(=N)C(C(=O)C(O)=O)C1=CC=CC=C11927.2Standard non polar33892256
Amidinophenylpyruvic acidNC(=N)C(C(=O)C(O)=O)C1=CC=CC=C11980.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Amidinophenylpyruvic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(C(=N)N)C1=CC=CC=C12029.5Semi standard non polar33892256
Amidinophenylpyruvic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(C(=N)N)C1=CC=CC=C11953.2Standard non polar33892256
Amidinophenylpyruvic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(C(=N)N)C1=CC=CC=C13245.1Standard polar33892256
Amidinophenylpyruvic acid,2TMS,isomer #2C[Si](C)(C)NC(=N)C(C(=O)C(=O)O[Si](C)(C)C)C1=CC=CC=C12058.6Semi standard non polar33892256
Amidinophenylpyruvic acid,2TMS,isomer #2C[Si](C)(C)NC(=N)C(C(=O)C(=O)O[Si](C)(C)C)C1=CC=CC=C11932.2Standard non polar33892256
Amidinophenylpyruvic acid,2TMS,isomer #2C[Si](C)(C)NC(=N)C(C(=O)C(=O)O[Si](C)(C)C)C1=CC=CC=C12847.4Standard polar33892256
Amidinophenylpyruvic acid,2TMS,isomer #3C[Si](C)(C)N=C(N)C(C(=O)C(=O)O[Si](C)(C)C)C1=CC=CC=C11888.6Semi standard non polar33892256
Amidinophenylpyruvic acid,2TMS,isomer #3C[Si](C)(C)N=C(N)C(C(=O)C(=O)O[Si](C)(C)C)C1=CC=CC=C11847.7Standard non polar33892256
Amidinophenylpyruvic acid,2TMS,isomer #3C[Si](C)(C)N=C(N)C(C(=O)C(=O)O[Si](C)(C)C)C1=CC=CC=C13114.4Standard polar33892256
Amidinophenylpyruvic acid,2TMS,isomer #4C[Si](C)(C)NC(=N)C(=C(O[Si](C)(C)C)C(=O)O)C1=CC=CC=C12161.6Semi standard non polar33892256
Amidinophenylpyruvic acid,2TMS,isomer #4C[Si](C)(C)NC(=N)C(=C(O[Si](C)(C)C)C(=O)O)C1=CC=CC=C12059.5Standard non polar33892256
Amidinophenylpyruvic acid,2TMS,isomer #4C[Si](C)(C)NC(=N)C(=C(O[Si](C)(C)C)C(=O)O)C1=CC=CC=C12935.4Standard polar33892256
Amidinophenylpyruvic acid,2TMS,isomer #5C[Si](C)(C)N=C(N)C(=C(O[Si](C)(C)C)C(=O)O)C1=CC=CC=C12050.0Semi standard non polar33892256
Amidinophenylpyruvic acid,2TMS,isomer #5C[Si](C)(C)N=C(N)C(=C(O[Si](C)(C)C)C(=O)O)C1=CC=CC=C11920.1Standard non polar33892256
Amidinophenylpyruvic acid,2TMS,isomer #5C[Si](C)(C)N=C(N)C(=C(O[Si](C)(C)C)C(=O)O)C1=CC=CC=C13153.7Standard polar33892256
Amidinophenylpyruvic acid,2TMS,isomer #6C[Si](C)(C)N(C(=N)C(C(=O)C(=O)O)C1=CC=CC=C1)[Si](C)(C)C2065.7Semi standard non polar33892256
Amidinophenylpyruvic acid,2TMS,isomer #6C[Si](C)(C)N(C(=N)C(C(=O)C(=O)O)C1=CC=CC=C1)[Si](C)(C)C2049.2Standard non polar33892256
Amidinophenylpyruvic acid,2TMS,isomer #6C[Si](C)(C)N(C(=N)C(C(=O)C(=O)O)C1=CC=CC=C1)[Si](C)(C)C2959.4Standard polar33892256
Amidinophenylpyruvic acid,2TMS,isomer #7C[Si](C)(C)N=C(N[Si](C)(C)C)C(C(=O)C(=O)O)C1=CC=CC=C11977.1Semi standard non polar33892256
Amidinophenylpyruvic acid,2TMS,isomer #7C[Si](C)(C)N=C(N[Si](C)(C)C)C(C(=O)C(=O)O)C1=CC=CC=C11804.4Standard non polar33892256
Amidinophenylpyruvic acid,2TMS,isomer #7C[Si](C)(C)N=C(N[Si](C)(C)C)C(C(=O)C(=O)O)C1=CC=CC=C12832.1Standard polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #1C[Si](C)(C)NC(=N)C(=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1=CC=CC=C12159.2Semi standard non polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #1C[Si](C)(C)NC(=N)C(=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1=CC=CC=C12076.8Standard non polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #1C[Si](C)(C)NC(=N)C(=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1=CC=CC=C12747.2Standard polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #2C[Si](C)(C)N=C(N)C(=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1=CC=CC=C12026.7Semi standard non polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #2C[Si](C)(C)N=C(N)C(=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1=CC=CC=C11862.0Standard non polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #2C[Si](C)(C)N=C(N)C(=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1=CC=CC=C13061.5Standard polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(=O)C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C12051.7Semi standard non polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(=O)C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C12101.9Standard non polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(=O)C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C12659.9Standard polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #4C[Si](C)(C)N=C(N[Si](C)(C)C)C(C(=O)C(=O)O[Si](C)(C)C)C1=CC=CC=C11940.3Semi standard non polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #4C[Si](C)(C)N=C(N[Si](C)(C)C)C(C(=O)C(=O)O[Si](C)(C)C)C1=CC=CC=C11851.2Standard non polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #4C[Si](C)(C)N=C(N[Si](C)(C)C)C(C(=O)C(=O)O[Si](C)(C)C)C1=CC=CC=C12613.4Standard polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #5C[Si](C)(C)OC(C(=O)O)=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C12149.9Semi standard non polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #5C[Si](C)(C)OC(C(=O)O)=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C12172.5Standard non polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #5C[Si](C)(C)OC(C(=O)O)=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C12788.8Standard polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #6C[Si](C)(C)N=C(N[Si](C)(C)C)C(=C(O[Si](C)(C)C)C(=O)O)C1=CC=CC=C12071.7Semi standard non polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #6C[Si](C)(C)N=C(N[Si](C)(C)C)C(=C(O[Si](C)(C)C)C(=O)O)C1=CC=CC=C11920.4Standard non polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #6C[Si](C)(C)N=C(N[Si](C)(C)C)C(=C(O[Si](C)(C)C)C(=O)O)C1=CC=CC=C12742.4Standard polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #7C[Si](C)(C)N=C(C(C(=O)C(=O)O)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2061.9Semi standard non polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #7C[Si](C)(C)N=C(C(C(=O)C(=O)O)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C1984.8Standard non polar33892256
Amidinophenylpyruvic acid,3TMS,isomer #7C[Si](C)(C)N=C(C(C(=O)C(=O)O)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2602.9Standard polar33892256
Amidinophenylpyruvic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C12174.4Semi standard non polar33892256
Amidinophenylpyruvic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C12149.5Standard non polar33892256
Amidinophenylpyruvic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C12598.2Standard polar33892256
Amidinophenylpyruvic acid,4TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)C(=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1=CC=CC=C12099.5Semi standard non polar33892256
Amidinophenylpyruvic acid,4TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)C(=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1=CC=CC=C11923.0Standard non polar33892256
Amidinophenylpyruvic acid,4TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)C(=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1=CC=CC=C12582.2Standard polar33892256
Amidinophenylpyruvic acid,4TMS,isomer #3C[Si](C)(C)N=C(C(C(=O)C(=O)O[Si](C)(C)C)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2051.6Semi standard non polar33892256
Amidinophenylpyruvic acid,4TMS,isomer #3C[Si](C)(C)N=C(C(C(=O)C(=O)O[Si](C)(C)C)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2042.3Standard non polar33892256
Amidinophenylpyruvic acid,4TMS,isomer #3C[Si](C)(C)N=C(C(C(=O)C(=O)O[Si](C)(C)C)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2410.1Standard polar33892256
Amidinophenylpyruvic acid,4TMS,isomer #4C[Si](C)(C)N=C(C(=C(O[Si](C)(C)C)C(=O)O)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2117.9Semi standard non polar33892256
Amidinophenylpyruvic acid,4TMS,isomer #4C[Si](C)(C)N=C(C(=C(O[Si](C)(C)C)C(=O)O)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2073.2Standard non polar33892256
Amidinophenylpyruvic acid,4TMS,isomer #4C[Si](C)(C)N=C(C(=C(O[Si](C)(C)C)C(=O)O)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2523.2Standard polar33892256
Amidinophenylpyruvic acid,5TMS,isomer #1C[Si](C)(C)N=C(C(=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2167.5Semi standard non polar33892256
Amidinophenylpyruvic acid,5TMS,isomer #1C[Si](C)(C)N=C(C(=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2066.1Standard non polar33892256
Amidinophenylpyruvic acid,5TMS,isomer #1C[Si](C)(C)N=C(C(=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2398.4Standard polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(C(=N)N)C1=CC=CC=C12516.5Semi standard non polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(C(=N)N)C1=CC=CC=C12368.8Standard non polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(C(=N)N)C1=CC=CC=C13365.7Standard polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=N)C(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C12477.8Semi standard non polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=N)C(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C12365.1Standard non polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=N)C(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C12946.8Standard polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N)C(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C12369.9Semi standard non polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N)C(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C12231.2Standard non polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N)C(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C13239.3Standard polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=N)C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C1=CC=CC=C12622.9Semi standard non polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=N)C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C1=CC=CC=C12441.8Standard non polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=N)C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C1=CC=CC=C13034.7Standard polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(N)C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C1=CC=CC=C12523.1Semi standard non polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(N)C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C1=CC=CC=C12240.2Standard non polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(N)C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C1=CC=CC=C13281.3Standard polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=N)C(C(=O)C(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2545.4Semi standard non polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=N)C(C(=O)C(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2425.6Standard non polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=N)C(C(=O)C(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2976.0Standard polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C(C(=O)C(=O)O)C1=CC=CC=C12455.5Semi standard non polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C(C(=O)C(=O)O)C1=CC=CC=C12233.2Standard non polar33892256
Amidinophenylpyruvic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C(C(=O)C(=O)O)C1=CC=CC=C12913.9Standard polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C12787.6Semi standard non polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C12646.2Standard non polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C12996.0Standard polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N)C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C12707.0Semi standard non polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N)C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C12353.8Standard non polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N)C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C13305.1Standard polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C12751.4Semi standard non polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C12687.0Standard non polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C12889.2Standard polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C12617.4Semi standard non polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C12466.9Standard non polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C12887.1Standard polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C12846.4Semi standard non polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C12774.7Standard non polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C12988.9Standard polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C1=CC=CC=C12736.1Semi standard non polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C1=CC=CC=C12434.4Standard non polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C1=CC=CC=C12981.3Standard polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(C(C(=O)C(=O)O)C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2747.0Semi standard non polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(C(C(=O)C(=O)O)C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2636.7Standard non polar33892256
Amidinophenylpyruvic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(C(C(=O)C(=O)O)C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2851.3Standard polar33892256
Amidinophenylpyruvic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C13053.8Semi standard non polar33892256
Amidinophenylpyruvic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C12964.2Standard non polar33892256
Amidinophenylpyruvic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C12913.4Standard polar33892256
Amidinophenylpyruvic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C12903.8Semi standard non polar33892256
Amidinophenylpyruvic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C12568.6Standard non polar33892256
Amidinophenylpyruvic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C12938.8Standard polar33892256
Amidinophenylpyruvic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(C(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2931.2Semi standard non polar33892256
Amidinophenylpyruvic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(C(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2855.7Standard non polar33892256
Amidinophenylpyruvic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(C(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2782.9Standard polar33892256
Amidinophenylpyruvic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3050.8Semi standard non polar33892256
Amidinophenylpyruvic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2776.7Standard non polar33892256
Amidinophenylpyruvic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2868.2Standard polar33892256
Amidinophenylpyruvic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3238.5Semi standard non polar33892256
Amidinophenylpyruvic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2924.0Standard non polar33892256
Amidinophenylpyruvic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(C(=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2858.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Amidinophenylpyruvic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9700000000-2b45131d3e45a66ade142021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amidinophenylpyruvic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amidinophenylpyruvic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amidinophenylpyruvic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amidinophenylpyruvic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amidinophenylpyruvic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amidinophenylpyruvic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amidinophenylpyruvic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amidinophenylpyruvic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amidinophenylpyruvic acid GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amidinophenylpyruvic acid 10V, Positive-QTOFsplash10-001i-0900000000-12612fe152a3bb88384a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amidinophenylpyruvic acid 20V, Positive-QTOFsplash10-014i-4900000000-3ef76d0829ba88d34baa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amidinophenylpyruvic acid 40V, Positive-QTOFsplash10-014l-6900000000-5d70e55091687cce66932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amidinophenylpyruvic acid 10V, Negative-QTOFsplash10-02t9-0900000000-1bca8b99b6ee6957c5492021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amidinophenylpyruvic acid 20V, Negative-QTOFsplash10-00kf-5900000000-c83a303fcd3144ba69d32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amidinophenylpyruvic acid 40V, Negative-QTOFsplash10-014l-5900000000-533fc34e7776a1510fd92021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 ID133521
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound151496
PDB IDNot Available
ChEBI IDNot Available
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. 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 ]