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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:11:13 UTC

Update Date

2021-09-26 23:05:59 UTC

HMDB ID

HMDB0253017

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hippuryl-L-lysine

Description

Hippuryl-L-lysine belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review a small amount of articles have been published on Hippuryl-L-lysine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hippuryl-l-lysine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hippuryl-L-lysine 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

HMDB0253017
     RDKit          3D
Hippuryl-L-lysine
 43 43  0  0  0  0  0  0  0  0999 V2000
    4.5468   -1.8424    2.0281 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046   -0.7511    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.5406    1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    1.8022    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940    2.1162    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234    1.2979   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    1.7616   -0.9928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    0.9208   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -0.2595   -0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    1.4759   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181    0.5359   -1.3922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -0.0685   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    0.2245    0.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128   -1.0258   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0288   -1.4109   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0750   -2.3349   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4066   -2.8757    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6999   -2.4996    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814   -1.5942    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    1.3325   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    1.7374   -2.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.9443   -1.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018   -1.5963    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -2.6805    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -1.0991    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419   -0.7666    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2355    0.6541    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    0.4397    2.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    2.6919    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329    1.9391    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    2.0866    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    3.2191    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    0.2595   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    2.7488   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    1.8005   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    2.4257   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    0.2867   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368   -1.0371   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6504   -2.6505   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2165   -3.5893    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9729   -2.9328    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -1.3114    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087    1.4874   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  2  0
 20 22  1  0
 19 14  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
M  END

  Mrv1652309112113112D          

 22 22  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
    5.7158    2.4750    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253017

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O4/c16-9-5-4-8-12(15(21)22)18-13(19)10-17-14(20)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,16H2,(H,17,20)(H,18,19)(H,21,22)

> <INCHI_KEY>
LRCZLURYHGISRZ-UHFFFAOYSA-N

> <FORMULA>
C15H21N3O4

> <MOLECULAR_WEIGHT>
307.35

> <EXACT_MASS>
307.153206168

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.764715803855644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-[2-(phenylformamido)acetamido]hexanoic acid

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-2.40579586288886

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.562388585267868

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.414870116219727

> <JCHEM_PKA_STRONGEST_BASIC>
10.205136072192653

> <JCHEM_POLAR_SURFACE_AREA>
121.52

> <JCHEM_REFRACTIVITY>
80.72729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-[2-(phenylformamido)acetamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253017
     RDKit          3D
Hippuryl-L-lysine
 43 43  0  0  0  0  0  0  0  0999 V2000
    4.5468   -1.8424    2.0281 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046   -0.7511    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.5406    1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    1.8022    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940    2.1162    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234    1.2979   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    1.7616   -0.9928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    0.9208   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -0.2595   -0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    1.4759   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181    0.5359   -1.3922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -0.0685   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    0.2245    0.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128   -1.0258   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0288   -1.4109   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0750   -2.3349   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4066   -2.8757    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6999   -2.4996    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814   -1.5942    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    1.3325   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    1.7374   -2.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.9443   -1.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018   -1.5963    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -2.6805    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -1.0991    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419   -0.7666    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2355    0.6541    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    0.4397    2.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    2.6919    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329    1.9391    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    2.0866    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    3.2191    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    0.2595   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    2.7488   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    1.8005   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    2.4257   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    0.2867   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368   -1.0371   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6504   -2.6505   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2165   -3.5893    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9729   -2.9328    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -1.3114    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087    1.4874   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  2  0
 20 22  1  0
 19 14  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  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  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      14.670   5.390   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668   2.310   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   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   14   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0253017
HETATM    1  N1  UNL     1       4.547  -1.842   2.028  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.105  -0.751   1.082  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.139   0.541   1.811  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.806   1.802   1.145  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.494   2.116   0.579  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.023   1.298  -0.545  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.681   1.762  -0.993  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.454   0.921  -0.983  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.308  -0.259  -0.577  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.740   1.476  -1.446  1.00  0.00           C  
HETATM   11  N3  UNL     1      -2.818   0.536  -1.392  1.00  0.00           N  
HETATM   12  C8  UNL     1      -3.227  -0.068  -0.179  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.623   0.225   0.913  1.00  0.00           O  
HETATM   14  C9  UNL     1      -4.313  -1.026  -0.075  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.029  -1.411  -1.185  1.00  0.00           C  
HETATM   16  C11 UNL     1      -6.075  -2.335  -1.078  1.00  0.00           C  
HETATM   17  C12 UNL     1      -6.407  -2.876   0.139  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.700  -2.500   1.253  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.681  -1.594   1.122  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.935   1.333  -1.711  1.00  0.00           C  
HETATM   21  O3  UNL     1       2.510   1.737  -2.841  1.00  0.00           O  
HETATM   22  O4  UNL     1       4.257   0.944  -1.663  1.00  0.00           O  
HETATM   23  H1  UNL     1       5.502  -1.596   2.386  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.703  -2.680   1.397  1.00  0.00           H  
HETATM   25  H3  UNL     1       3.149  -1.099   0.693  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.942  -0.767   0.326  1.00  0.00           H  
HETATM   27  H5  UNL     1       5.235   0.654   2.148  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.586   0.440   2.811  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.070   2.692   1.845  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.633   1.939   0.340  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.744   2.087   1.436  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.510   3.219   0.246  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.859   0.260  -0.254  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.649   2.749  -1.311  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.575   1.800  -2.502  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.003   2.426  -0.907  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.318   0.287  -2.266  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.837  -1.037  -2.178  1.00  0.00           H  
HETATM   39  H17 UNL     1      -6.650  -2.651  -1.940  1.00  0.00           H  
HETATM   40  H18 UNL     1      -7.216  -3.589   0.212  1.00  0.00           H  
HETATM   41  H19 UNL     1      -5.973  -2.933   2.199  1.00  0.00           H  
HETATM   42  H20 UNL     1      -4.139  -1.311   2.004  1.00  0.00           H  
HETATM   43  H21 UNL     1       5.009   1.487  -2.088  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   20   33
CONECT    7    8   34
CONECT    8    9    9   10
CONECT   10   11   35   36
CONECT   11   12   37
CONECT   12   13   13   14
CONECT   14   15   15   19
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   42
CONECT   20   21   21   22
CONECT   22   43
END

HMDB0253017
     RDKit          3D
Hippuryl-L-lysine
 43 43  0  0  0  0  0  0  0  0999 V2000
    4.5468   -1.8424    2.0281 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046   -0.7511    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.5406    1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    1.8022    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940    2.1162    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234    1.2979   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    1.7616   -0.9928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    0.9208   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -0.2595   -0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    1.4759   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181    0.5359   -1.3922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -0.0685   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    0.2245    0.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128   -1.0258   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0288   -1.4109   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0750   -2.3349   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4066   -2.8757    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6999   -2.4996    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814   -1.5942    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    1.3325   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    1.7374   -2.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.9443   -1.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018   -1.5963    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -2.6805    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -1.0991    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419   -0.7666    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2355    0.6541    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    0.4397    2.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    2.6919    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329    1.9391    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    2.0866    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    3.2191    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    0.2595   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    2.7488   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    1.8005   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    2.4257   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    0.2867   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368   -1.0371   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6504   -2.6505   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2165   -3.5893    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9729   -2.9328    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -1.3114    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087    1.4874   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  2  0
 20 22  1  0
 19 14  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₁N₃O₄

Average Molecular Weight

307.35

Monoisotopic Molecular Weight

307.153206168

IUPAC Name

6-amino-2-[2-(phenylformamido)acetamido]hexanoic acid

Traditional Name

6-amino-2-[2-(phenylformamido)acetamido]hexanoic acid

CAS Registry Number

Not Available

SMILES

NCCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C15H21N3O4/c16-9-5-4-8-12(15(21)22)18-13(19)10-17-14(20)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,16H2,(H,17,20)(H,18,19)(H,21,22)

InChI Key

LRCZLURYHGISRZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
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
Medium-chain fatty acid
Amino fatty acid
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Benzenoid
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Organic oxide
Primary amine
Amine
Organonitrogen compound
Organopnictogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.64	ALOGPS
logP	-2.4	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	80.73 m³·mol⁻¹	ChemAxon
Polarizability	32.76 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	173.914	30932474
DeepCCS	[M-H]-	171.556	30932474
DeepCCS	[M-2H]-	204.442	30932474
DeepCCS	[M+Na]+	180.007	30932474
AllCCS	[M+H]+	169.2	32859911
AllCCS	[M+H-H2O]+	166.3	32859911
AllCCS	[M+NH4]+	171.8	32859911
AllCCS	[M+Na]+	172.6	32859911
AllCCS	[M-H]-	172.9	32859911
AllCCS	[M+Na-2H]-	173.2	32859911
AllCCS	[M+HCOO]-	173.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hippuryl-L-lysine	NCCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(O)=O	3784.6	Standard polar	33892256
Hippuryl-L-lysine	NCCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(O)=O	2414.7	Standard non polar	33892256
Hippuryl-L-lysine	NCCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(O)=O	2978.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hippuryl-L-lysine,2TMS,isomer #1	C[Si](C)(C)NCCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C	2946.2	Semi standard non polar	33892256
Hippuryl-L-lysine,2TMS,isomer #1	C[Si](C)(C)NCCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C	2781.7	Standard non polar	33892256
Hippuryl-L-lysine,2TMS,isomer #1	C[Si](C)(C)NCCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C	3645.6	Standard polar	33892256
Hippuryl-L-lysine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2793.0	Semi standard non polar	33892256
Hippuryl-L-lysine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2805.1	Standard non polar	33892256
Hippuryl-L-lysine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3939.2	Standard polar	33892256
Hippuryl-L-lysine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCN)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2761.4	Semi standard non polar	33892256
Hippuryl-L-lysine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCN)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2739.4	Standard non polar	33892256
Hippuryl-L-lysine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCN)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3866.4	Standard polar	33892256
Hippuryl-L-lysine,2TMS,isomer #4	C[Si](C)(C)N(CCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3111.0	Semi standard non polar	33892256
Hippuryl-L-lysine,2TMS,isomer #4	C[Si](C)(C)N(CCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2933.8	Standard non polar	33892256
Hippuryl-L-lysine,2TMS,isomer #4	C[Si](C)(C)N(CCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3909.2	Standard polar	33892256
Hippuryl-L-lysine,2TMS,isomer #5	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2932.6	Semi standard non polar	33892256
Hippuryl-L-lysine,2TMS,isomer #5	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2910.3	Standard non polar	33892256
Hippuryl-L-lysine,2TMS,isomer #5	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3765.6	Standard polar	33892256
Hippuryl-L-lysine,2TMS,isomer #6	C[Si](C)(C)NCCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O	2930.0	Semi standard non polar	33892256
Hippuryl-L-lysine,2TMS,isomer #6	C[Si](C)(C)NCCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O	2857.8	Standard non polar	33892256
Hippuryl-L-lysine,2TMS,isomer #6	C[Si](C)(C)NCCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O	3740.8	Standard polar	33892256
Hippuryl-L-lysine,2TMS,isomer #7	C[Si](C)(C)N(CC(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	2735.7	Semi standard non polar	33892256
Hippuryl-L-lysine,2TMS,isomer #7	C[Si](C)(C)N(CC(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	2776.2	Standard non polar	33892256
Hippuryl-L-lysine,2TMS,isomer #7	C[Si](C)(C)N(CC(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	3946.3	Standard polar	33892256
Hippuryl-L-lysine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1	3071.1	Semi standard non polar	33892256
Hippuryl-L-lysine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1	2849.0	Standard non polar	33892256
Hippuryl-L-lysine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1	3504.0	Standard polar	33892256
Hippuryl-L-lysine,3TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2875.9	Semi standard non polar	33892256
Hippuryl-L-lysine,3TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2866.7	Standard non polar	33892256
Hippuryl-L-lysine,3TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3410.4	Standard polar	33892256
Hippuryl-L-lysine,3TMS,isomer #3	C[Si](C)(C)NCCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2846.2	Semi standard non polar	33892256
Hippuryl-L-lysine,3TMS,isomer #3	C[Si](C)(C)NCCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2816.9	Standard non polar	33892256
Hippuryl-L-lysine,3TMS,isomer #3	C[Si](C)(C)NCCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3371.1	Standard polar	33892256
Hippuryl-L-lysine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2706.0	Semi standard non polar	33892256
Hippuryl-L-lysine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2784.1	Standard non polar	33892256
Hippuryl-L-lysine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3665.3	Standard polar	33892256
Hippuryl-L-lysine,3TMS,isomer #5	C[Si](C)(C)N(C(=O)CNC(=O)C1=CC=CC=C1)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3048.1	Semi standard non polar	33892256
Hippuryl-L-lysine,3TMS,isomer #5	C[Si](C)(C)N(C(=O)CNC(=O)C1=CC=CC=C1)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2972.1	Standard non polar	33892256
Hippuryl-L-lysine,3TMS,isomer #5	C[Si](C)(C)N(C(=O)CNC(=O)C1=CC=CC=C1)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3632.9	Standard polar	33892256
Hippuryl-L-lysine,3TMS,isomer #6	C[Si](C)(C)N(CC(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	3029.1	Semi standard non polar	33892256
Hippuryl-L-lysine,3TMS,isomer #6	C[Si](C)(C)N(CC(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	2921.4	Standard non polar	33892256
Hippuryl-L-lysine,3TMS,isomer #6	C[Si](C)(C)N(CC(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	3602.5	Standard polar	33892256
Hippuryl-L-lysine,3TMS,isomer #7	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2812.3	Semi standard non polar	33892256
Hippuryl-L-lysine,3TMS,isomer #7	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2907.1	Standard non polar	33892256
Hippuryl-L-lysine,3TMS,isomer #7	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3513.2	Standard polar	33892256
Hippuryl-L-lysine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3049.9	Semi standard non polar	33892256
Hippuryl-L-lysine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2927.9	Standard non polar	33892256
Hippuryl-L-lysine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3314.7	Standard polar	33892256
Hippuryl-L-lysine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3013.3	Semi standard non polar	33892256
Hippuryl-L-lysine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2896.4	Standard non polar	33892256
Hippuryl-L-lysine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3271.7	Standard polar	33892256
Hippuryl-L-lysine,4TMS,isomer #3	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2805.3	Semi standard non polar	33892256
Hippuryl-L-lysine,4TMS,isomer #3	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2886.6	Standard non polar	33892256
Hippuryl-L-lysine,4TMS,isomer #3	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3205.2	Standard polar	33892256
Hippuryl-L-lysine,4TMS,isomer #4	C[Si](C)(C)N(CC(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	3000.3	Semi standard non polar	33892256
Hippuryl-L-lysine,4TMS,isomer #4	C[Si](C)(C)N(CC(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	2981.0	Standard non polar	33892256
Hippuryl-L-lysine,4TMS,isomer #4	C[Si](C)(C)N(CC(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	3413.6	Standard polar	33892256
Hippuryl-L-lysine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3013.4	Semi standard non polar	33892256
Hippuryl-L-lysine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2974.6	Standard non polar	33892256
Hippuryl-L-lysine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3137.5	Standard polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3423.0	Semi standard non polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3130.2	Standard non polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3716.7	Standard polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3284.1	Semi standard non polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3162.0	Standard non polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3924.6	Standard polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3283.0	Semi standard non polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3102.9	Standard non polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3900.4	Standard polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3538.1	Semi standard non polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3243.5	Standard non polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3892.0	Standard polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3416.8	Semi standard non polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3215.8	Standard non polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3801.3	Standard polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3416.4	Semi standard non polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3154.3	Standard non polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3804.9	Standard polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CC=C1	3278.8	Semi standard non polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CC=C1	3121.0	Standard non polar	33892256
Hippuryl-L-lysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CC=C1	3949.9	Standard polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1	3748.2	Semi standard non polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1	3375.8	Standard non polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1	3659.5	Standard polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3579.2	Semi standard non polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3356.2	Standard non polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3613.4	Standard polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3543.9	Semi standard non polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3314.4	Standard non polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3598.9	Standard polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3449.5	Semi standard non polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3306.4	Standard non polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3789.4	Standard polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CNC(=O)C1=CC=CC=C1)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3716.5	Semi standard non polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CNC(=O)C1=CC=CC=C1)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3439.6	Standard non polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CNC(=O)C1=CC=CC=C1)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3749.9	Standard polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	3748.1	Semi standard non polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	3399.8	Standard non polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	3747.4	Standard polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3557.8	Semi standard non polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3365.6	Standard non polar	33892256
Hippuryl-L-lysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3704.1	Standard polar	33892256
Hippuryl-L-lysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3906.3	Semi standard non polar	33892256
Hippuryl-L-lysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3585.6	Standard non polar	33892256
Hippuryl-L-lysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3556.0	Standard polar	33892256
Hippuryl-L-lysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3909.1	Semi standard non polar	33892256
Hippuryl-L-lysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3547.0	Standard non polar	33892256
Hippuryl-L-lysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3532.7	Standard polar	33892256
Hippuryl-L-lysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3713.4	Semi standard non polar	33892256
Hippuryl-L-lysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3523.4	Standard non polar	33892256
Hippuryl-L-lysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3517.5	Standard polar	33892256
Hippuryl-L-lysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CC=C1	3891.3	Semi standard non polar	33892256
Hippuryl-L-lysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CC=C1	3591.7	Standard non polar	33892256
Hippuryl-L-lysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CC=C1	3634.7	Standard polar	33892256
Hippuryl-L-lysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4061.8	Semi standard non polar	33892256
Hippuryl-L-lysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3739.8	Standard non polar	33892256
Hippuryl-L-lysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3505.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-L-lysine GC-MS (Non-derivatized) - 70eV, Positive	splash10-06si-5910000000-39480bbe3800beea70c4	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-L-lysine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-L-lysine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-L-lysine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-L-lysine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-L-lysine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-L-lysine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-L-lysine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-L-lysine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-L-lysine 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-L-lysine 10V, Positive-QTOF	splash10-0a4l-0296000000-4fdf63314a4266582a51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuryl-L-lysine 20V, Positive-QTOF	splash10-01pk-3790000000-a95d5cf8342bcb36767b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuryl-L-lysine 40V, Positive-QTOF	splash10-056r-9300000000-e2872fb6c0c33aa9945b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuryl-L-lysine 10V, Negative-QTOF	splash10-0a4i-0179000000-a6b345a4e7593b27b05d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuryl-L-lysine 20V, Negative-QTOF	splash10-0096-9711000000-4662781926a00563ef21	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuryl-L-lysine 40V, Negative-QTOF	splash10-002f-9110000000-5c7aefec326c65388fe3	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

88679

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

98208

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-L-lysine (HMDB0253017)

MOL for HMDB0253017 (Hippuryl-L-lysine)

3D MOL for HMDB0253017 (Hippuryl-L-lysine)

3D SDF for HMDB0253017 (Hippuryl-L-lysine)

3D-SDF for HMDB0253017 (Hippuryl-L-lysine)

PDB for HMDB0253017 (Hippuryl-L-lysine)

3D PDB for HMDB0253017 (Hippuryl-L-lysine)

SMILES for HMDB0253017 (Hippuryl-L-lysine)

INCHI for HMDB0253017 (Hippuryl-L-lysine)

Structure for HMDB0253017 (Hippuryl-L-lysine)

3D Structure for HMDB0253017 (Hippuryl-L-lysine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra