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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:23:35 UTC

Update Date

2021-09-26 23:06:14 UTC

HMDB ID

HMDB0253175

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hippuryl-glycyl-glycine

Description

Hippuryl-glycyl-glycine, also known as HIGG, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a small amount of articles have been published on Hippuryl-glycyl-glycine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hippuryl-glycyl-glycine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hippuryl-glycyl-glycine 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

HMDB0253175
     RDKit          3D
Hippuryl-glycyl-glycine
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.6750    2.1549    0.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5329   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345    3.7330   -0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781    1.6882   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    0.4969   -1.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    0.6108   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    1.7508   -0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -0.6292   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -0.2658   -0.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    0.5088    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    0.9096    1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    0.8568    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    0.3572    0.4688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -0.1025   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537    0.1428   -1.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -1.0317    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -1.6922    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5289   -2.5606    1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6695   -2.7454    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586   -2.0740   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529   -1.2227   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4041    4.0459   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606    2.3160   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941    1.3878   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465   -0.4456   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -1.2835   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   -1.2118    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -0.5920   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    0.3246    2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    1.9468    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    1.0815   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325   -1.5586    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -3.0935    2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4156   -3.4217    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7638   -2.2260   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763   -0.6886   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
M  END


  Mrv1652309112113232D          

 21 21  0  0  0  0            999 V2000
   -1.4289    1.6500    0.0000 C   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
   -0.7145    2.8875    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
    0.0000    1.6500    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
    0.7145    2.8875    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
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   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  2  0  0  0  0
  7  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253175

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CNC(=O)CNC(=O)CNC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3O5/c17-10(15-8-12(19)20)6-14-11(18)7-16-13(21)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,18)(H,15,17)(H,16,21)(H,19,20)

> <INCHI_KEY>
CYQZRSVDAIOAIY-UHFFFAOYSA-N

> <FORMULA>
C13H15N3O5

> <MOLECULAR_WEIGHT>
293.279

> <EXACT_MASS>
293.101170595

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.613927167614506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[2-(phenylformamido)acetamido]acetamido}acetic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-1.685020995

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.36104272888679

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6373366615299307

> <JCHEM_PKA_STRONGEST_BASIC>
-1.261882848014105

> <JCHEM_POLAR_SURFACE_AREA>
124.60000000000001

> <JCHEM_REFRACTIVITY>
71.7247

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[2-(phenylformamido)acetamido]acetamido}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253175
     RDKit          3D
Hippuryl-glycyl-glycine
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.6750    2.1549    0.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5329   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345    3.7330   -0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781    1.6882   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    0.4969   -1.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    0.6108   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    1.7508   -0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -0.6292   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -0.2658   -0.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    0.5088    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    0.9096    1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    0.8568    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    0.3572    0.4688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -0.1025   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537    0.1428   -1.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -1.0317    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -1.6922    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5289   -2.5606    1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6695   -2.7454    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586   -2.0740   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529   -1.2227   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4041    4.0459   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606    2.3160   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941    1.3878   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465   -0.4456   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -1.2835   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   -1.2118    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -0.5920   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    0.3246    2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    1.9468    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    1.0815   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325   -1.5586    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -3.0935    2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4156   -3.4217    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7638   -2.2260   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763   -0.6886   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  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      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       6.668   5.390   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      10.669   4.620   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.670   5.390   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.337   3.080   0.000  0.00  0.00           O+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    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0253175
HETATM    1  O1  UNL     1       4.675   2.155   0.834  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.252   2.533  -0.234  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.934   3.733  -0.217  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.178   1.688  -1.455  1.00  0.00           C  
HETATM    5  N1  UNL     1       4.413   0.497  -1.229  1.00  0.00           N  
HETATM    6  C3  UNL     1       3.048   0.611  -0.826  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.557   1.751  -0.680  1.00  0.00           O  
HETATM    8  C4  UNL     1       2.253  -0.629  -0.595  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.914  -0.266  -0.196  1.00  0.00           N  
HETATM   10  C5  UNL     1       0.705   0.509   0.975  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.642   0.910   1.700  1.00  0.00           O  
HETATM   12  C6  UNL     1      -0.689   0.857   1.350  1.00  0.00           C  
HETATM   13  N3  UNL     1      -1.691   0.357   0.469  1.00  0.00           N  
HETATM   14  C7  UNL     1      -2.613  -0.102  -0.342  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.754   0.143  -1.616  1.00  0.00           O  
HETATM   16  C8  UNL     1      -3.703  -1.032   0.111  1.00  0.00           C  
HETATM   17  C9  UNL     1      -3.530  -1.692   1.290  1.00  0.00           C  
HETATM   18  C10 UNL     1      -4.529  -2.561   1.765  1.00  0.00           C  
HETATM   19  C11 UNL     1      -5.670  -2.745   1.051  1.00  0.00           C  
HETATM   20  C12 UNL     1      -5.859  -2.074  -0.158  1.00  0.00           C  
HETATM   21  C13 UNL     1      -4.853  -1.223  -0.601  1.00  0.00           C  
HETATM   22  H1  UNL     1       6.404   4.046  -1.062  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.761   2.316  -2.266  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.194   1.388  -1.799  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.846  -0.446  -1.356  1.00  0.00           H  
HETATM   26  H5  UNL     1       2.258  -1.283  -1.492  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.695  -1.212   0.235  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.127  -0.592  -0.794  1.00  0.00           H  
HETATM   29  H8  UNL     1      -0.842   0.325   2.354  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.851   1.947   1.514  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.100   1.082  -0.522  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.632  -1.559   1.870  1.00  0.00           H  
HETATM   33  H12 UNL     1      -4.386  -3.093   2.719  1.00  0.00           H  
HETATM   34  H13 UNL     1      -6.416  -3.422   1.451  1.00  0.00           H  
HETATM   35  H14 UNL     1      -6.764  -2.226  -0.714  1.00  0.00           H  
HETATM   36  H15 UNL     1      -4.976  -0.689  -1.533  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   22
CONECT    4    5   23   24
CONECT    5    6   25
CONECT    6    7    7    8
CONECT    8    9   26   27
CONECT    9   10   28
CONECT   10   11   11   12
CONECT   12   13   29   30
CONECT   13   14   31
CONECT   14   15   15   16
CONECT   16   17   17   21
CONECT   17   18   32
CONECT   18   19   19   33
CONECT   19   20   34
CONECT   20   21   21   35
CONECT   21   36
END

HMDB0253175
     RDKit          3D
Hippuryl-glycyl-glycine
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.6750    2.1549    0.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5329   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345    3.7330   -0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781    1.6882   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    0.4969   -1.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    0.6108   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    1.7508   -0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -0.6292   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -0.2658   -0.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    0.5088    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    0.9096    1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    0.8568    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    0.3572    0.4688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -0.1025   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537    0.1428   -1.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -1.0317    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -1.6922    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5289   -2.5606    1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6695   -2.7454    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586   -2.0740   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529   -1.2227   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4041    4.0459   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606    2.3160   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941    1.3878   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465   -0.4456   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -1.2835   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   -1.2118    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -0.5920   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    0.3246    2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    1.9468    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    1.0815   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325   -1.5586    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -3.0935    2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4156   -3.4217    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7638   -2.2260   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763   -0.6886   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
HIGG	MeSH
Hippuryl-gly-gly	MeSH
Hippurylglycylglycine	MeSH

Chemical Formula

C₁₃H₁₅N₃O₅

Average Molecular Weight

293.279

Monoisotopic Molecular Weight

293.101170595

IUPAC Name

2-{2-[2-(phenylformamido)acetamido]acetamido}acetic acid

Traditional Name

{2-[2-(phenylformamido)acetamido]acetamido}acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CNC(=O)CNC(=O)CNC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H15N3O5/c17-10(15-8-12(19)20)6-14-11(18)7-16-13(21)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,18)(H,15,17)(H,16,21)(H,19,20)

InChI Key

CYQZRSVDAIOAIY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Hippuric acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen 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)

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	-0.94	ALOGPS
logP	-1.7	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.64	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	71.72 m³·mol⁻¹	ChemAxon
Polarizability	28.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	163.847	30932474
DeepCCS	[M-H]-	161.489	30932474
DeepCCS	[M-2H]-	194.375	30932474
DeepCCS	[M+Na]+	169.94	30932474
AllCCS	[M+H]+	163.2	32859911
AllCCS	[M+H-H2O]+	160.1	32859911
AllCCS	[M+NH4]+	166.1	32859911
AllCCS	[M+Na]+	166.9	32859911
AllCCS	[M-H]-	167.1	32859911
AllCCS	[M+Na-2H]-	167.2	32859911
AllCCS	[M+HCOO]-	167.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hippuryl-glycyl-glycine	OC(=O)CNC(=O)CNC(=O)CNC(=O)C1=CC=CC=C1	3976.9	Standard polar	33892256
Hippuryl-glycyl-glycine	OC(=O)CNC(=O)CNC(=O)CNC(=O)C1=CC=CC=C1	2058.0	Standard non polar	33892256
Hippuryl-glycyl-glycine	OC(=O)CNC(=O)CNC(=O)CNC(=O)C1=CC=CC=C1	3151.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hippuryl-glycyl-glycine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2856.3	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2771.5	Standard non polar	33892256
Hippuryl-glycyl-glycine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3703.8	Standard polar	33892256
Hippuryl-glycyl-glycine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2859.9	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2808.1	Standard non polar	33892256
Hippuryl-glycyl-glycine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3692.4	Standard polar	33892256
Hippuryl-glycyl-glycine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2801.2	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2667.2	Standard non polar	33892256
Hippuryl-glycyl-glycine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3692.7	Standard polar	33892256
Hippuryl-glycyl-glycine,2TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2802.7	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,2TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2913.1	Standard non polar	33892256
Hippuryl-glycyl-glycine,2TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3727.6	Standard polar	33892256
Hippuryl-glycyl-glycine,2TMS,isomer #5	C[Si](C)(C)N(CC(=O)O)C(=O)CNC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2778.6	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,2TMS,isomer #5	C[Si](C)(C)N(CC(=O)O)C(=O)CNC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2786.1	Standard non polar	33892256
Hippuryl-glycyl-glycine,2TMS,isomer #5	C[Si](C)(C)N(CC(=O)O)C(=O)CNC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3679.4	Standard polar	33892256
Hippuryl-glycyl-glycine,2TMS,isomer #6	C[Si](C)(C)N(CC(=O)NCC(=O)O)C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2780.3	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,2TMS,isomer #6	C[Si](C)(C)N(CC(=O)NCC(=O)O)C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2765.0	Standard non polar	33892256
Hippuryl-glycyl-glycine,2TMS,isomer #6	C[Si](C)(C)N(CC(=O)NCC(=O)O)C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3748.5	Standard polar	33892256
Hippuryl-glycyl-glycine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2762.8	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2847.2	Standard non polar	33892256
Hippuryl-glycyl-glycine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3399.9	Standard polar	33892256
Hippuryl-glycyl-glycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2713.0	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2743.3	Standard non polar	33892256
Hippuryl-glycyl-glycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3374.5	Standard polar	33892256
Hippuryl-glycyl-glycine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2716.8	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2759.4	Standard non polar	33892256
Hippuryl-glycyl-glycine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3383.9	Standard polar	33892256
Hippuryl-glycyl-glycine,3TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2707.0	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,3TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2876.8	Standard non polar	33892256
Hippuryl-glycyl-glycine,3TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3436.4	Standard polar	33892256
Hippuryl-glycyl-glycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2688.6	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2818.8	Standard non polar	33892256
Hippuryl-glycyl-glycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3165.8	Standard polar	33892256
Hippuryl-glycyl-glycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3342.4	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3145.5	Standard non polar	33892256
Hippuryl-glycyl-glycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3732.7	Standard polar	33892256
Hippuryl-glycyl-glycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3360.1	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3172.5	Standard non polar	33892256
Hippuryl-glycyl-glycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3716.3	Standard polar	33892256
Hippuryl-glycyl-glycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3294.3	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3052.4	Standard non polar	33892256
Hippuryl-glycyl-glycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3741.6	Standard polar	33892256
Hippuryl-glycyl-glycine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3300.2	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3231.4	Standard non polar	33892256
Hippuryl-glycyl-glycine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3754.2	Standard polar	33892256
Hippuryl-glycyl-glycine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CNC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3305.3	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CNC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3132.8	Standard non polar	33892256
Hippuryl-glycyl-glycine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CNC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3736.5	Standard polar	33892256
Hippuryl-glycyl-glycine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)NCC(=O)O)C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3294.1	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)NCC(=O)O)C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3124.6	Standard non polar	33892256
Hippuryl-glycyl-glycine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)NCC(=O)O)C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3778.3	Standard polar	33892256
Hippuryl-glycyl-glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3484.2	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3367.4	Standard non polar	33892256
Hippuryl-glycyl-glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3586.0	Standard polar	33892256
Hippuryl-glycyl-glycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3453.8	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3281.5	Standard non polar	33892256
Hippuryl-glycyl-glycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3574.8	Standard polar	33892256
Hippuryl-glycyl-glycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3452.2	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3292.4	Standard non polar	33892256
Hippuryl-glycyl-glycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3577.2	Standard polar	33892256
Hippuryl-glycyl-glycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3452.2	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3357.4	Standard non polar	33892256
Hippuryl-glycyl-glycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3622.9	Standard polar	33892256
Hippuryl-glycyl-glycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3621.0	Semi standard non polar	33892256
Hippuryl-glycyl-glycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3512.5	Standard non polar	33892256
Hippuryl-glycyl-glycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3459.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-glycyl-glycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5c-1920000000-c886abd5266c3849511b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-glycyl-glycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-glycyl-glycine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-glycyl-glycine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-glycyl-glycine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-glycyl-glycine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-glycyl-glycine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-glycyl-glycine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-glycyl-glycine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-glycyl-glycine GC-MS (TBDMS_1_4) - 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 - Hippuryl-glycyl-glycine 10V, Positive-QTOF	splash10-052f-0490000000-1d0e501ff92ded5b9e68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuryl-glycyl-glycine 20V, Positive-QTOF	splash10-0a4i-5920000000-3f85e5ce81963d4ffb85	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuryl-glycyl-glycine 40V, Positive-QTOF	splash10-056r-9500000000-e2d2c324f6b89539a14d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuryl-glycyl-glycine 10V, Negative-QTOF	splash10-01ox-2890000000-442a7bf0b9c3b7494a23	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuryl-glycyl-glycine 20V, Negative-QTOF	splash10-00fu-9310000000-a5c71247a646850202a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuryl-glycyl-glycine 40V, Negative-QTOF	splash10-0096-9100000000-b635a39c6b83544f4120	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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

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

87375

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

96771

PDB ID

Not Available

ChEBI ID

Not Available

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 Hippuryl-glycyl-glycine (HMDB0253175)

MOL for HMDB0253175 (Hippuryl-glycyl-glycine)

3D MOL for HMDB0253175 (Hippuryl-glycyl-glycine)

3D SDF for HMDB0253175 (Hippuryl-glycyl-glycine)

3D-SDF for HMDB0253175 (Hippuryl-glycyl-glycine)

PDB for HMDB0253175 (Hippuryl-glycyl-glycine)

3D PDB for HMDB0253175 (Hippuryl-glycyl-glycine)

SMILES for HMDB0253175 (Hippuryl-glycyl-glycine)

INCHI for HMDB0253175 (Hippuryl-glycyl-glycine)

Structure for HMDB0253175 (Hippuryl-glycyl-glycine)

3D Structure for HMDB0253175 (Hippuryl-glycyl-glycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra