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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:23:31 UTC

Update Date

2021-09-26 23:06:14 UTC

HMDB ID

HMDB0253174

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hippuryl-L-arginine

Description

Hippuryl-L-arginine 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-arginine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hippuryl-l-arginine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hippuryl-L-arginine 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

HMDB0253174
     RDKit          3D
Hippuryl-L-arginine
 45 45  0  0  0  0  0  0  0  0999 V2000
   -7.8524    1.0643   -1.7562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6723    1.0592   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3040    2.2326   -0.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8898    0.0301   -0.9001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777    0.0584   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424   -0.9031   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -0.7999    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -1.6523   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110   -1.4098    0.7299 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -0.8556    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -0.5755   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -0.6128    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -0.0400    0.6057 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    0.2885    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    0.0671    2.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226    0.8560    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519    1.1150    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834    1.6612    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159    1.9662   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857    1.7023   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263    1.1476   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444   -3.0946   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015   -3.8845    0.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -3.5695   -1.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7441    0.6611   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9184    1.4621   -2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4512    2.7404   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8810    2.5619    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9262   -0.2495    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915    1.0899   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0668   -1.9340   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089   -0.5334   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    0.2747    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -1.1528    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -1.3426   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -1.6604    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    0.0792    2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -1.5386    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    0.1189   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    0.8928    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6469    1.8465    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7109    2.3958   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781    1.9281   -2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814    0.9767   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -4.4678   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  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
  8 22  1  0
 22 23  2  0
 22 24  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 24 45  1  0
M  END

  Mrv1652309112113232D          

 24 24  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   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
    0.0000    2.4750    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
   -1.4289    2.4750    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
    0.7145    1.2375    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    2.0625    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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    3.5724    3.7125    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  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253174

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N5O4/c16-15(17)18-8-4-7-11(14(23)24)20-12(21)9-19-13(22)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)

> <INCHI_KEY>
GFLCPYUSPYXNBV-UHFFFAOYSA-N

> <FORMULA>
C15H21N5O4

> <MOLECULAR_WEIGHT>
335.364

> <EXACT_MASS>
335.159354176

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.91193703611842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(diaminomethylidene)amino]-2-[2-(phenylformamido)acetamido]pentanoic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-2.6201661477622937

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.482777759162179

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.317648846688578

> <JCHEM_PKA_STRONGEST_BASIC>
11.375252279021801

> <JCHEM_POLAR_SURFACE_AREA>
159.89999999999998

> <JCHEM_REFRACTIVITY>
86.5481

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(diaminomethylidene)amino]-2-[2-(phenylformamido)acetamido]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253174
     RDKit          3D
Hippuryl-L-arginine
 45 45  0  0  0  0  0  0  0  0999 V2000
   -7.8524    1.0643   -1.7562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6723    1.0592   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3040    2.2326   -0.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8898    0.0301   -0.9001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777    0.0584   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424   -0.9031   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -0.7999    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -1.6523   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110   -1.4098    0.7299 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -0.8556    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -0.5755   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -0.6128    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -0.0400    0.6057 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    0.2885    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    0.0671    2.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226    0.8560    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519    1.1150    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834    1.6612    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159    1.9662   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857    1.7023   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263    1.1476   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444   -3.0946   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015   -3.8845    0.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -3.5695   -1.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7441    0.6611   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9184    1.4621   -2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4512    2.7404   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8810    2.5619    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9262   -0.2495    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915    1.0899   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0668   -1.9340   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089   -0.5334   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    0.2747    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -1.1528    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -1.3426   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -1.6604    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    0.0792    2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -1.5386    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    0.1189   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    0.8928    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6469    1.8465    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7109    2.3958   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781    1.9281   -2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814    0.9767   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -4.4678   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  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
  8 22  1  0
 22 23  2  0
 22 24  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 24 45  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   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   4.620   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  O   UNK     0       1.334   2.310   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   3.850   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   6.160   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       6.668   3.850   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   3.850   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   3.850   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      13.337   4.620   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      16.004   4.620   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      14.670   2.310   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   6.930   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   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0253174
HETATM    1  N1  UNL     1      -7.852   1.064  -1.756  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.672   1.059  -0.998  1.00  0.00           C  
HETATM    3  N2  UNL     1      -6.304   2.233  -0.298  1.00  0.00           N  
HETATM    4  N3  UNL     1      -5.890   0.030  -0.900  1.00  0.00           N  
HETATM    5  C2  UNL     1      -4.678   0.058  -0.108  1.00  0.00           C  
HETATM    6  C3  UNL     1      -3.642  -0.903  -0.722  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.428  -0.800   0.168  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.273  -1.652  -0.245  1.00  0.00           C  
HETATM    9  N4  UNL     1      -0.211  -1.410   0.730  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.996  -0.856   0.294  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.153  -0.576  -0.916  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.071  -0.613   1.294  1.00  0.00           C  
HETATM   13  N5  UNL     1       3.209  -0.040   0.606  1.00  0.00           N  
HETATM   14  C8  UNL     1       4.371   0.289   1.322  1.00  0.00           C  
HETATM   15  O2  UNL     1       4.382   0.067   2.570  1.00  0.00           O  
HETATM   16  C9  UNL     1       5.523   0.856   0.692  1.00  0.00           C  
HETATM   17  C10 UNL     1       6.652   1.115   1.454  1.00  0.00           C  
HETATM   18  C11 UNL     1       7.783   1.661   0.893  1.00  0.00           C  
HETATM   19  C12 UNL     1       7.816   1.966  -0.458  1.00  0.00           C  
HETATM   20  C13 UNL     1       6.686   1.702  -1.199  1.00  0.00           C  
HETATM   21  C14 UNL     1       5.526   1.148  -0.647  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.544  -3.095  -0.288  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.901  -3.885   0.474  1.00  0.00           O  
HETATM   24  O4  UNL     1      -2.508  -3.570  -1.171  1.00  0.00           O  
HETATM   25  H1  UNL     1      -8.744   0.661  -1.381  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.918   1.462  -2.725  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.451   2.740  -0.582  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.881   2.562   0.475  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.926  -0.249   0.920  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.291   1.090  -0.114  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.067  -1.934  -0.737  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.409  -0.533  -1.740  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.147   0.275   0.196  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.763  -1.153   1.178  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.948  -1.343  -1.256  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.391  -1.660   1.728  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.652   0.079   2.053  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.395  -1.539   1.792  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.146   0.119  -0.414  1.00  0.00           H  
HETATM   40  H16 UNL     1       6.678   0.893   2.525  1.00  0.00           H  
HETATM   41  H17 UNL     1       8.647   1.847   1.535  1.00  0.00           H  
HETATM   42  H18 UNL     1       8.711   2.396  -0.890  1.00  0.00           H  
HETATM   43  H19 UNL     1       6.678   1.928  -2.254  1.00  0.00           H  
HETATM   44  H20 UNL     1       4.681   0.977  -1.319  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.916  -4.468  -0.948  1.00  0.00           H  
CONECT    1    2   25   26
CONECT    2    3    4    4
CONECT    3   27   28
CONECT    4    5
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   22   35
CONECT    9   10   36
CONECT   10   11   11   12
CONECT   12   13   37   38
CONECT   13   14   39
CONECT   14   15   15   16
CONECT   16   17   17   21
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   21   44
CONECT   22   23   23   24
CONECT   24   45
END

HMDB0253174
     RDKit          3D
Hippuryl-L-arginine
 45 45  0  0  0  0  0  0  0  0999 V2000
   -7.8524    1.0643   -1.7562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6723    1.0592   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3040    2.2326   -0.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8898    0.0301   -0.9001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777    0.0584   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424   -0.9031   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -0.7999    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -1.6523   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110   -1.4098    0.7299 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -0.8556    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -0.5755   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -0.6128    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -0.0400    0.6057 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    0.2885    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    0.0671    2.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226    0.8560    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519    1.1150    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834    1.6612    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159    1.9662   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857    1.7023   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263    1.1476   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444   -3.0946   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015   -3.8845    0.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -3.5695   -1.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7441    0.6611   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9184    1.4621   -2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4512    2.7404   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8810    2.5619    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9262   -0.2495    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915    1.0899   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0668   -1.9340   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089   -0.5334   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    0.2747    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -1.1528    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -1.3426   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -1.6604    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    0.0792    2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -1.5386    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    0.1189   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    0.8928    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6469    1.8465    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7109    2.3958   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781    1.9281   -2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814    0.9767   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -4.4678   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  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
  8 22  1  0
 22 23  2  0
 22 24  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 24 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₁N₅O₄

Average Molecular Weight

335.364

Monoisotopic Molecular Weight

335.159354176

IUPAC Name

5-[(diaminomethylidene)amino]-2-[2-(phenylformamido)acetamido]pentanoic acid

Traditional Name

5-[(diaminomethylidene)amino]-2-[2-(phenylformamido)acetamido]pentanoic acid

CAS Registry Number

Not Available

SMILES

NC(N)=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C15H21N5O4/c16-15(17)18-8-4-7-11(14(23)24)20-12(21)9-19-13(22)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)

InChI Key

GFLCPYUSPYXNBV-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
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Benzoic acid or derivatives
Benzamide
Benzoyl
Benzenoid
Monocyclic benzene moiety
Secondary carboxylic acid amide
Guanidine
Carboxamide group
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	-0.69	ALOGPS
logP	-2.6	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	11.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	159.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	86.55 m³·mol⁻¹	ChemAxon
Polarizability	34.91 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]+	176.485	30932474
DeepCCS	[M-H]-	174.127	30932474
DeepCCS	[M-2H]-	207.013	30932474
DeepCCS	[M+Na]+	182.578	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hippuryl-L-arginine	NC(N)=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(O)=O	4021.5	Standard polar	33892256
Hippuryl-L-arginine	NC(N)=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(O)=O	2496.6	Standard non polar	33892256
Hippuryl-L-arginine	NC(N)=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(O)=O	3601.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hippuryl-L-arginine,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C	3265.1	Semi standard non polar	33892256
Hippuryl-L-arginine,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C	2776.7	Standard non polar	33892256
Hippuryl-L-arginine,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C	5265.2	Standard polar	33892256
Hippuryl-L-arginine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3140.5	Semi standard non polar	33892256
Hippuryl-L-arginine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2856.4	Standard non polar	33892256
Hippuryl-L-arginine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	5495.9	Standard polar	33892256
Hippuryl-L-arginine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3109.8	Semi standard non polar	33892256
Hippuryl-L-arginine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2800.7	Standard non polar	33892256
Hippuryl-L-arginine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	5407.8	Standard polar	33892256
Hippuryl-L-arginine,2TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)N[Si](C)(C)C	3436.1	Semi standard non polar	33892256
Hippuryl-L-arginine,2TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)N[Si](C)(C)C	2832.5	Standard non polar	33892256
Hippuryl-L-arginine,2TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)N[Si](C)(C)C	5182.4	Standard polar	33892256
Hippuryl-L-arginine,2TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3351.0	Semi standard non polar	33892256
Hippuryl-L-arginine,2TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3013.4	Standard non polar	33892256
Hippuryl-L-arginine,2TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C	5293.7	Standard polar	33892256
Hippuryl-L-arginine,2TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3299.7	Semi standard non polar	33892256
Hippuryl-L-arginine,2TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2939.2	Standard non polar	33892256
Hippuryl-L-arginine,2TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	5340.6	Standard polar	33892256
Hippuryl-L-arginine,2TMS,isomer #7	C[Si](C)(C)NC(N)=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O	3303.5	Semi standard non polar	33892256
Hippuryl-L-arginine,2TMS,isomer #7	C[Si](C)(C)NC(N)=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O	2838.8	Standard non polar	33892256
Hippuryl-L-arginine,2TMS,isomer #7	C[Si](C)(C)NC(N)=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O	5289.8	Standard polar	33892256
Hippuryl-L-arginine,2TMS,isomer #8	C[Si](C)(C)N(CC(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	3104.7	Semi standard non polar	33892256
Hippuryl-L-arginine,2TMS,isomer #8	C[Si](C)(C)N(CC(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	2893.1	Standard non polar	33892256
Hippuryl-L-arginine,2TMS,isomer #8	C[Si](C)(C)N(CC(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	5486.1	Standard polar	33892256
Hippuryl-L-arginine,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	3331.5	Semi standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2656.1	Standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	4737.7	Standard polar	33892256
Hippuryl-L-arginine,3TMS,isomer #10	C[Si](C)(C)N(CC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	3242.5	Semi standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #10	C[Si](C)(C)N(CC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	2919.6	Standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #10	C[Si](C)(C)N(CC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	5046.5	Standard polar	33892256
Hippuryl-L-arginine,3TMS,isomer #11	C[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3191.2	Semi standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #11	C[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2855.3	Standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #11	C[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	5060.9	Standard polar	33892256
Hippuryl-L-arginine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1	3240.7	Semi standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1	2850.1	Standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1	5010.1	Standard polar	33892256
Hippuryl-L-arginine,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3230.8	Semi standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2831.4	Standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	5075.0	Standard polar	33892256
Hippuryl-L-arginine,3TMS,isomer #4	C[Si](C)(C)NC(N)=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3200.7	Semi standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #4	C[Si](C)(C)NC(N)=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2751.5	Standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #4	C[Si](C)(C)NC(N)=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4985.1	Standard polar	33892256
Hippuryl-L-arginine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3060.8	Semi standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2861.0	Standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	5222.8	Standard polar	33892256
Hippuryl-L-arginine,3TMS,isomer #6	C[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3380.8	Semi standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #6	C[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2909.7	Standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #6	C[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4658.5	Standard polar	33892256
Hippuryl-L-arginine,3TMS,isomer #7	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3364.7	Semi standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #7	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	2791.4	Standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #7	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	4848.4	Standard polar	33892256
Hippuryl-L-arginine,3TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	3403.3	Semi standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	2718.8	Standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	4803.2	Standard polar	33892256
Hippuryl-L-arginine,3TMS,isomer #9	C[Si](C)(C)N(C(=O)CNC(=O)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3253.4	Semi standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #9	C[Si](C)(C)N(C(=O)CNC(=O)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2999.4	Standard non polar	33892256
Hippuryl-L-arginine,3TMS,isomer #9	C[Si](C)(C)N(C(=O)CNC(=O)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5091.1	Standard polar	33892256
Hippuryl-L-arginine,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3286.0	Semi standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2772.9	Standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4260.0	Standard polar	33892256
Hippuryl-L-arginine,4TMS,isomer #10	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3306.1	Semi standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #10	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2741.5	Standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #10	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4518.4	Standard polar	33892256
Hippuryl-L-arginine,4TMS,isomer #11	C[Si](C)(C)N(CC(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	3189.0	Semi standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #11	C[Si](C)(C)N(CC(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	2943.5	Standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #11	C[Si](C)(C)N(CC(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	4857.2	Standard polar	33892256
Hippuryl-L-arginine,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3282.9	Semi standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	2700.4	Standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	4471.5	Standard polar	33892256
Hippuryl-L-arginine,4TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	3302.5	Semi standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2662.5	Standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	4406.4	Standard polar	33892256
Hippuryl-L-arginine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3201.5	Semi standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2896.7	Standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	4859.8	Standard polar	33892256
Hippuryl-L-arginine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3181.5	Semi standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2839.9	Standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	4785.1	Standard polar	33892256
Hippuryl-L-arginine,4TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(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	3148.3	Semi standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(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	2804.2	Standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(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	4820.7	Standard polar	33892256
Hippuryl-L-arginine,4TMS,isomer #7	C[Si](C)(C)N(C(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3379.2	Semi standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #7	C[Si](C)(C)N(C(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3091.4	Standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #7	C[Si](C)(C)N(C(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4195.5	Standard polar	33892256
Hippuryl-L-arginine,4TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3305.0	Semi standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2910.2	Standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4375.2	Standard polar	33892256
Hippuryl-L-arginine,4TMS,isomer #9	C[Si](C)(C)NC(=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3283.4	Semi standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #9	C[Si](C)(C)NC(=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2858.6	Standard non polar	33892256
Hippuryl-L-arginine,4TMS,isomer #9	C[Si](C)(C)NC(=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4338.9	Standard polar	33892256
Hippuryl-L-arginine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1	3319.8	Semi standard non polar	33892256
Hippuryl-L-arginine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1	2976.8	Standard non polar	33892256
Hippuryl-L-arginine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1	3845.9	Standard polar	33892256
Hippuryl-L-arginine,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3229.3	Semi standard non polar	33892256
Hippuryl-L-arginine,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2839.8	Standard non polar	33892256
Hippuryl-L-arginine,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4049.9	Standard polar	33892256
Hippuryl-L-arginine,5TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3232.9	Semi standard non polar	33892256
Hippuryl-L-arginine,5TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2812.6	Standard non polar	33892256
Hippuryl-L-arginine,5TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3995.2	Standard polar	33892256
Hippuryl-L-arginine,5TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(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)N[Si](C)(C)C	3235.9	Semi standard non polar	33892256
Hippuryl-L-arginine,5TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(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)N[Si](C)(C)C	2722.8	Standard non polar	33892256
Hippuryl-L-arginine,5TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(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)N[Si](C)(C)C	4199.4	Standard polar	33892256
Hippuryl-L-arginine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([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	3182.7	Semi standard non polar	33892256
Hippuryl-L-arginine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([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	2902.8	Standard non polar	33892256
Hippuryl-L-arginine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([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	4666.9	Standard polar	33892256
Hippuryl-L-arginine,5TMS,isomer #6	C[Si](C)(C)N(C(=O)CNC(=O)C1=CC=CC=C1)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3320.7	Semi standard non polar	33892256
Hippuryl-L-arginine,5TMS,isomer #6	C[Si](C)(C)N(C(=O)CNC(=O)C1=CC=CC=C1)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3095.5	Standard non polar	33892256
Hippuryl-L-arginine,5TMS,isomer #6	C[Si](C)(C)N(C(=O)CNC(=O)C1=CC=CC=C1)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3974.2	Standard polar	33892256
Hippuryl-L-arginine,5TMS,isomer #7	C[Si](C)(C)N(CC(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	3305.8	Semi standard non polar	33892256
Hippuryl-L-arginine,5TMS,isomer #7	C[Si](C)(C)N(CC(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	3051.1	Standard non polar	33892256
Hippuryl-L-arginine,5TMS,isomer #7	C[Si](C)(C)N(CC(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	3934.1	Standard polar	33892256
Hippuryl-L-arginine,5TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3221.9	Semi standard non polar	33892256
Hippuryl-L-arginine,5TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2900.8	Standard non polar	33892256
Hippuryl-L-arginine,5TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4127.3	Standard polar	33892256
Hippuryl-L-arginine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3282.0	Semi standard non polar	33892256
Hippuryl-L-arginine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3038.6	Standard non polar	33892256
Hippuryl-L-arginine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3666.3	Standard polar	33892256
Hippuryl-L-arginine,6TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3272.5	Semi standard non polar	33892256
Hippuryl-L-arginine,6TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3010.2	Standard non polar	33892256
Hippuryl-L-arginine,6TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3623.4	Standard polar	33892256
Hippuryl-L-arginine,6TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(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)N([Si](C)(C)C)[Si](C)(C)C	3188.1	Semi standard non polar	33892256
Hippuryl-L-arginine,6TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(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)N([Si](C)(C)C)[Si](C)(C)C	2890.4	Standard non polar	33892256
Hippuryl-L-arginine,6TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(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)N([Si](C)(C)C)[Si](C)(C)C	3809.7	Standard polar	33892256
Hippuryl-L-arginine,6TMS,isomer #4	C[Si](C)(C)N(CC(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	3265.9	Semi standard non polar	33892256
Hippuryl-L-arginine,6TMS,isomer #4	C[Si](C)(C)N(CC(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	3095.6	Standard non polar	33892256
Hippuryl-L-arginine,6TMS,isomer #4	C[Si](C)(C)N(CC(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	3752.8	Standard polar	33892256
Hippuryl-L-arginine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([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	3254.0	Semi standard non polar	33892256
Hippuryl-L-arginine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([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	3086.0	Standard non polar	33892256
Hippuryl-L-arginine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([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	3501.0	Standard polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3688.6	Semi standard non polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3166.4	Standard non polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	5214.3	Standard polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3569.2	Semi standard non polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3257.4	Standard non polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5414.0	Standard polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3583.7	Semi standard non polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3199.9	Standard non polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5359.6	Standard polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)N[Si](C)(C)C(C)(C)C	3841.2	Semi standard non polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)N[Si](C)(C)C(C)(C)C	3130.3	Standard non polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)N[Si](C)(C)C(C)(C)C	4938.0	Standard polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3747.1	Semi standard non polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3347.2	Standard non polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	5220.9	Standard polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3718.0	Semi standard non polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3263.2	Standard non polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5259.4	Standard polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3723.7	Semi standard non polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3193.3	Standard non polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O	5241.2	Standard polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CC=C1	3544.4	Semi standard non polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CC=C1	3252.3	Standard non polar	33892256
Hippuryl-L-arginine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC(=O)N(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CC=C1	5416.3	Standard polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3960.5	Semi standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3161.5	Standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4615.1	Standard polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	3860.7	Semi standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	3440.1	Standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	5036.6	Standard polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(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	3813.6	Semi standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(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	3354.4	Standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(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	5064.8	Standard polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1	3887.1	Semi standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1	3396.5	Standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1	5009.5	Standard polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(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	3818.3	Semi standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(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	3347.4	Standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(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	5064.1	Standard polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(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	3816.0	Semi standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(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	3291.3	Standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(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	5018.1	Standard polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3706.7	Semi standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3404.9	Standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5211.5	Standard polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3996.4	Semi standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3428.0	Standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4535.8	Standard polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3960.6	Semi standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3244.6	Standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4686.2	Standard polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O)N[Si](C)(C)C(C)(C)C	3988.1	Semi standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O)N[Si](C)(C)C(C)(C)C	3214.8	Standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O)N[Si](C)(C)C(C)(C)C	4675.3	Standard polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)CNC(=O)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3875.9	Semi standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)CNC(=O)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3475.5	Standard non polar	33892256
Hippuryl-L-arginine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)CNC(=O)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5051.2	Standard polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4101.3	Semi standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3475.7	Standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4300.7	Standard polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=NCCCC(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)N[Si](C)(C)C(C)(C)C	4053.6	Semi standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=NCCCC(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)N[Si](C)(C)C(C)(C)C	3372.2	Standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=NCCCC(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)N[Si](C)(C)C(C)(C)C	4516.5	Standard polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CC(=O)N(C(CCCN=C(N)N([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	4001.9	Semi standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CC(=O)N(C(CCCN=C(N)N([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	3595.7	Standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CC(=O)N(C(CCCN=C(N)N([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	4939.2	Standard polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(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)N[Si](C)(C)C(C)(C)C	4062.5	Semi standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(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)N[Si](C)(C)C(C)(C)C	3340.0	Standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(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)N[Si](C)(C)C(C)(C)C	4456.2	Standard polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(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)N[Si](C)(C)C(C)(C)C	4076.1	Semi standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(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)N[Si](C)(C)C(C)(C)C	3320.0	Standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(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)N[Si](C)(C)C(C)(C)C	4431.3	Standard polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([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	4037.4	Semi standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([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	3572.5	Standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([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	4923.1	Standard polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([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	4010.6	Semi standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([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	3529.7	Standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([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	4888.2	Standard polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(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	3931.1	Semi standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(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	3478.8	Standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(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	4915.5	Standard polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4170.0	Semi standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3717.4	Standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=NCCCC(NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4237.9	Standard polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4110.9	Semi standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3546.8	Standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4386.5	Standard polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4095.4	Semi standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3535.9	Standard non polar	33892256
Hippuryl-L-arginine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4375.6	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-arginine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bu3-3920000000-115dde6597c61f524559	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-L-arginine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-L-arginine 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-arginine 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-arginine 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-arginine 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-arginine 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-arginine 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-arginine 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-arginine 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-arginine 10V, Positive-QTOF	splash10-00n0-0339000000-190d43c47f64d90b9ba8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuryl-L-arginine 20V, Positive-QTOF	splash10-066r-1950000000-b13dd769564ad549da22	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuryl-L-arginine 40V, Positive-QTOF	splash10-004i-9810000000-cd17a08202d3c8619171	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuryl-L-arginine 10V, Negative-QTOF	splash10-001l-0096000000-4c1a07c636bf56679e73	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuryl-L-arginine 20V, Negative-QTOF	splash10-0006-8932000000-ebdadcc5059bff08270b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuryl-L-arginine 40V, Negative-QTOF	splash10-0006-9020000000-6026874e852768eefd7a	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

227847

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

259599

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-arginine (HMDB0253174)

MOL for HMDB0253174 (Hippuryl-L-arginine)

3D MOL for HMDB0253174 (Hippuryl-L-arginine)

3D SDF for HMDB0253174 (Hippuryl-L-arginine)

3D-SDF for HMDB0253174 (Hippuryl-L-arginine)

PDB for HMDB0253174 (Hippuryl-L-arginine)

3D PDB for HMDB0253174 (Hippuryl-L-arginine)

SMILES for HMDB0253174 (Hippuryl-L-arginine)

INCHI for HMDB0253174 (Hippuryl-L-arginine)

Structure for HMDB0253174 (Hippuryl-L-arginine)

3D Structure for HMDB0253174 (Hippuryl-L-arginine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra