Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:23:39 UTC

Update Date

2021-09-26 23:06:14 UTC

HMDB ID

HMDB0253176

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hippuryl-histidyl-leucine

Description

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


  Mrv1652309112113232D          

 31 32  0  0  0  0            999 V2000
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0585   -9.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2515  -10.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390   -9.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -8.7394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END

HMDB0253176
     RDKit          3D
Hippuryl-histidyl-leucine
 58 59  0  0  0  0  0  0  0  0999 V2000
   -3.9410   -4.0939   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352   -2.7446   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8003   -2.6996   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986   -1.7255   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329   -0.2987   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    0.3225    0.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    0.8371   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184    0.7883   -1.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    1.4333    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    2.6577    1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    3.7363    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613    3.9156   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601    5.0341   -0.9649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    5.5282   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    4.7388   -0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941    1.7867   -0.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    1.2124    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    0.3757    1.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    1.6068   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777    0.8810   -0.0703 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -0.5181   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -1.1390   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139   -1.2903    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630   -0.7088    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010   -1.4846    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6775   -2.8412    1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6366   -3.4479    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -2.6671    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7966    0.3558   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146    1.1544    0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086    0.1875   -1.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7589   -4.8097   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -3.9195    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569   -4.5099   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511   -2.9126   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -3.7726   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461   -2.2541    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3241   -2.3407   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -1.7411    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -2.0497   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625   -0.0840   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305    0.3566    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    0.7206    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    2.9973    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    2.3342    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    3.3400   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    6.4276   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    4.9188    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    2.4634   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    1.3787   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686    2.7053   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668    1.4103    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859    0.3640    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411   -1.0109    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4936   -3.4580    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208   -4.5341    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641   -3.1226   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9023    0.2097   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
 15 11  1  0
 28 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 12 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 31 58  1  0
M  END


  Mrv1652309112113232D          

 31 32  0  0  0  0            999 V2000
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0585   -9.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2515  -10.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390   -9.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -8.7394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253176

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N5O5/c1-13(2)8-17(21(30)31)26-20(29)16(9-15-10-22-12-24-15)25-18(27)11-23-19(28)14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H,22,24)(H,23,28)(H,25,27)(H,26,29)(H,30,31)

> <INCHI_KEY>
AAXWBCKQYLBQKY-UHFFFAOYSA-N

> <FORMULA>
C21H27N5O5

> <MOLECULAR_WEIGHT>
429.477

> <EXACT_MASS>
429.201218989

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.14001375764878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3-(1H-imidazol-5-yl)-2-[2-(phenylformamido)acetamido]propanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-0.8722477484885326

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.079395875425698

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7747282770912363

> <JCHEM_PKA_STRONGEST_BASIC>
6.7434840650099295

> <JCHEM_POLAR_SURFACE_AREA>
153.28

> <JCHEM_REFRACTIVITY>
111.94779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(3H-imidazol-4-yl)-2-[2-(phenylformamido)acetamido]propanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253176
     RDKit          3D
Hippuryl-histidyl-leucine
 58 59  0  0  0  0  0  0  0  0999 V2000
   -3.9410   -4.0939   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352   -2.7446   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8003   -2.6996   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986   -1.7255   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329   -0.2987   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    0.3225    0.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    0.8371   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184    0.7883   -1.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    1.4333    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    2.6577    1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    3.7363    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613    3.9156   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601    5.0341   -0.9649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    5.5282   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    4.7388   -0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941    1.7867   -0.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    1.2124    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    0.3757    1.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    1.6068   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777    0.8810   -0.0703 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -0.5181   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -1.1390   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139   -1.2903    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630   -0.7088    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010   -1.4846    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6775   -2.8412    1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6366   -3.4479    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -2.6671    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7966    0.3558   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146    1.1544    0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086    0.1875   -1.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7589   -4.8097   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -3.9195    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569   -4.5099   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511   -2.9126   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -3.7726   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461   -2.2541    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3241   -2.3407   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -1.7411    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -2.0497   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625   -0.0840   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305    0.3566    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    0.7206    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    2.9973    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    2.3342    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    3.3400   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    6.4276   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    4.9188    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    2.4634   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    1.3787   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686    2.7053   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668    1.4103    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859    0.3640    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411   -1.0109    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4936   -3.4580    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208   -4.5341    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641   -3.1226   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9023    0.2097   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
 15 11  1  0
 28 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 12 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 31 58  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       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      12.003 -14.630   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.176 -18.472   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      11.669 -18.792   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      10.899 -17.458   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      11.930 -16.314   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      16.004 -13.860   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.338 -16.170   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      20.005 -14.630   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      21.339 -12.320   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
CONECT   19   12   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0253176
HETATM    1  C1  UNL     1      -3.941  -4.094  -0.290  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.335  -2.745  -0.965  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.800  -2.700  -0.894  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.499  -1.725  -0.366  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.533  -0.299  -0.738  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.498   0.322   0.129  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.284   0.837  -0.333  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.018   0.788  -1.544  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.315   1.433   0.603  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.873   2.658   1.309  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.240   3.736   0.393  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.461   3.916  -0.195  1.00  0.00           C  
HETATM   13  N2  UNL     1      -2.360   5.034  -0.965  1.00  0.00           N  
HETATM   14  C11 UNL     1      -1.126   5.528  -0.859  1.00  0.00           C  
HETATM   15  N3  UNL     1      -0.453   4.739  -0.035  1.00  0.00           N  
HETATM   16  N4  UNL     1       0.894   1.787  -0.134  1.00  0.00           N  
HETATM   17  C12 UNL     1       2.146   1.212   0.196  1.00  0.00           C  
HETATM   18  O2  UNL     1       2.278   0.376   1.130  1.00  0.00           O  
HETATM   19  C13 UNL     1       3.339   1.607  -0.583  1.00  0.00           C  
HETATM   20  N5  UNL     1       4.478   0.881  -0.070  1.00  0.00           N  
HETATM   21  C14 UNL     1       4.489  -0.518  -0.113  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.487  -1.139  -0.613  1.00  0.00           O  
HETATM   23  C15 UNL     1       5.614  -1.290   0.399  1.00  0.00           C  
HETATM   24  C16 UNL     1       6.663  -0.709   1.064  1.00  0.00           C  
HETATM   25  C17 UNL     1       7.701  -1.485   1.527  1.00  0.00           C  
HETATM   26  C18 UNL     1       7.678  -2.841   1.320  1.00  0.00           C  
HETATM   27  C19 UNL     1       6.637  -3.448   0.656  1.00  0.00           C  
HETATM   28  C20 UNL     1       5.603  -2.667   0.195  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.797   0.356  -0.385  1.00  0.00           C  
HETATM   30  O4  UNL     1      -4.815   1.154   0.609  1.00  0.00           O  
HETATM   31  O5  UNL     1      -6.009   0.187  -1.051  1.00  0.00           O  
HETATM   32  H1  UNL     1      -4.759  -4.810  -0.332  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.707  -3.919   0.780  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.057  -4.510  -0.768  1.00  0.00           H  
HETATM   35  H4  UNL     1      -4.051  -2.913  -2.047  1.00  0.00           H  
HETATM   36  H5  UNL     1      -6.188  -3.773  -0.806  1.00  0.00           H  
HETATM   37  H6  UNL     1      -6.146  -2.254   0.061  1.00  0.00           H  
HETATM   38  H7  UNL     1      -6.324  -2.341  -1.799  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.605  -1.741   0.772  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.409  -2.050  -0.475  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.163  -0.084  -1.765  1.00  0.00           H  
HETATM   42  H11 UNL     1      -2.730   0.357   1.133  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.033   0.721   1.414  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.108   2.997   2.037  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.753   2.334   1.894  1.00  0.00           H  
HETATM   46  H15 UNL     1      -3.374   3.340  -0.122  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.751   6.428  -1.366  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.562   4.919   0.216  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.824   2.463  -0.901  1.00  0.00           H  
HETATM   50  H19 UNL     1       3.183   1.379  -1.669  1.00  0.00           H  
HETATM   51  H20 UNL     1       3.469   2.705  -0.503  1.00  0.00           H  
HETATM   52  H21 UNL     1       5.267   1.410   0.320  1.00  0.00           H  
HETATM   53  H22 UNL     1       6.686   0.364   1.231  1.00  0.00           H  
HETATM   54  H23 UNL     1       8.541  -1.011   2.061  1.00  0.00           H  
HETATM   55  H24 UNL     1       8.494  -3.458   1.684  1.00  0.00           H  
HETATM   56  H25 UNL     1       6.621  -4.534   0.491  1.00  0.00           H  
HETATM   57  H26 UNL     1       4.764  -3.123  -0.335  1.00  0.00           H  
HETATM   58  H27 UNL     1      -6.902   0.210  -0.602  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5   39   40
CONECT    5    6   29   41
CONECT    6    7   42
CONECT    7    8    8    9
CONECT    9   10   16   43
CONECT   10   11   44   45
CONECT   11   12   12   15
CONECT   12   13   46
CONECT   13   14   14
CONECT   14   15   47
CONECT   15   48
CONECT   16   17   49
CONECT   17   18   18   19
CONECT   19   20   50   51
CONECT   20   21   52
CONECT   21   22   22   23
CONECT   23   24   24   28
CONECT   24   25   53
CONECT   25   26   26   54
CONECT   26   27   55
CONECT   27   28   28   56
CONECT   28   57
CONECT   29   30   30   31
CONECT   31   58
END

HMDB0253176
     RDKit          3D
Hippuryl-histidyl-leucine
 58 59  0  0  0  0  0  0  0  0999 V2000
   -3.9410   -4.0939   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352   -2.7446   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8003   -2.6996   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986   -1.7255   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329   -0.2987   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    0.3225    0.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    0.8371   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184    0.7883   -1.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    1.4333    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    2.6577    1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    3.7363    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613    3.9156   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601    5.0341   -0.9649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    5.5282   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    4.7388   -0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941    1.7867   -0.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    1.2124    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    0.3757    1.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    1.6068   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777    0.8810   -0.0703 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -0.5181   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -1.1390   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139   -1.2903    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630   -0.7088    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010   -1.4846    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6775   -2.8412    1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6366   -3.4479    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -2.6671    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7966    0.3558   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146    1.1544    0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086    0.1875   -1.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7589   -4.8097   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -3.9195    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569   -4.5099   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511   -2.9126   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -3.7726   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461   -2.2541    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3241   -2.3407   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -1.7411    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -2.0497   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625   -0.0840   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305    0.3566    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    0.7206    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    2.9973    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    2.3342    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    3.3400   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    6.4276   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    4.9188    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    2.4634   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    1.3787   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686    2.7053   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668    1.4103    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859    0.3640    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411   -1.0109    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4936   -3.4580    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208   -4.5341    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641   -3.1226   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9023    0.2097   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
 15 11  1  0
 28 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 12 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 31 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₇N₅O₅

Average Molecular Weight

429.477

Monoisotopic Molecular Weight

429.201218989

IUPAC Name

2-[3-(1H-imidazol-5-yl)-2-[2-(phenylformamido)acetamido]propanamido]-4-methylpentanoic acid

Traditional Name

2-[3-(3H-imidazol-4-yl)-2-[2-(phenylformamido)acetamido]propanamido]-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C21H27N5O5/c1-13(2)8-17(21(30)31)26-20(29)16(9-15-10-22-12-24-15)25-18(27)11-23-19(28)14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H,22,24)(H,23,28)(H,25,27)(H,26,29)(H,30,31)

InChI Key

AAXWBCKQYLBQKY-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Histidine or derivatives
Leucine or derivatives
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
Imidazolyl carboxylic acid derivative
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Fatty amide
Azole
Imidazole
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.51	ALOGPS
logP	-0.87	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	6.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.28 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	111.95 m³·mol⁻¹	ChemAxon
Polarizability	44.14 Å³	ChemAxon
Number of Rings	2	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]+	204.083	30932474
DeepCCS	[M-H]-	201.626	30932474
DeepCCS	[M-2H]-	236.016	30932474
DeepCCS	[M+Na]+	211.73	30932474
AllCCS	[M+H]+	202.4	32859911
AllCCS	[M+H-H2O]+	200.2	32859911
AllCCS	[M+NH4]+	204.4	32859911
AllCCS	[M+Na]+	204.9	32859911
AllCCS	[M-H]-	195.4	32859911
AllCCS	[M+Na-2H]-	196.2	32859911
AllCCS	[M+HCOO]-	197.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hippuryl-histidyl-leucine	CC(C)CC(NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C1=CC=CC=C1)C(O)=O	4496.9	Standard polar	33892256
Hippuryl-histidyl-leucine	CC(C)CC(NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C1=CC=CC=C1)C(O)=O	2404.9	Standard non polar	33892256
Hippuryl-histidyl-leucine	CC(C)CC(NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C1=CC=CC=C1)C(O)=O	3976.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hippuryl-histidyl-leucine,2TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3603.2	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3300.6	Standard non polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	4735.8	Standard polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3531.9	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3404.0	Standard non polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4880.3	Standard polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C	3702.0	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C	3337.9	Standard non polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C	4799.0	Standard polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3578.1	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3363.4	Standard non polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4761.3	Standard polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3531.1	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3313.7	Standard non polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4728.7	Standard polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3746.0	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3406.0	Standard non polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	4878.7	Standard polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3583.7	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3433.8	Standard non polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4873.7	Standard polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3546.0	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3374.9	Standard non polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4809.8	Standard polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #8	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O	3715.6	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #8	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O	3455.2	Standard non polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #8	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O	4940.9	Standard polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #9	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O	3679.4	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #9	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O	3405.9	Standard non polar	33892256
Hippuryl-histidyl-leucine,2TMS,isomer #9	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O	4884.0	Standard polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3655.5	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3384.6	Standard non polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C	4515.3	Standard polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3616.6	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3474.8	Standard non polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4646.3	Standard polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3529.3	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3394.0	Standard non polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4435.2	Standard polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3479.4	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3330.3	Standard non polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4387.7	Standard polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3642.5	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3433.2	Standard non polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4540.9	Standard polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3586.8	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3378.0	Standard non polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4508.4	Standard polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3460.6	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3360.2	Standard non polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4425.7	Standard polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3669.3	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3498.1	Standard non polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4643.7	Standard polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #8	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3625.3	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #8	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3448.5	Standard non polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #8	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4584.6	Standard polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #9	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3489.0	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #9	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3433.4	Standard non polar	33892256
Hippuryl-histidyl-leucine,3TMS,isomer #9	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4544.3	Standard polar	33892256
Hippuryl-histidyl-leucine,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3620.5	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3494.6	Standard non polar	33892256
Hippuryl-histidyl-leucine,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4298.0	Standard polar	33892256
Hippuryl-histidyl-leucine,4TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3568.5	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,4TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3434.6	Standard non polar	33892256
Hippuryl-histidyl-leucine,4TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4257.9	Standard polar	33892256
Hippuryl-histidyl-leucine,4TMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3447.8	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,4TMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3400.6	Standard non polar	33892256
Hippuryl-histidyl-leucine,4TMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4133.3	Standard polar	33892256
Hippuryl-histidyl-leucine,4TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3555.8	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,4TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3459.0	Standard non polar	33892256
Hippuryl-histidyl-leucine,4TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4289.8	Standard polar	33892256
Hippuryl-histidyl-leucine,4TMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3588.0	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,4TMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3536.0	Standard non polar	33892256
Hippuryl-histidyl-leucine,4TMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4391.2	Standard polar	33892256
Hippuryl-histidyl-leucine,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3556.7	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3538.3	Standard non polar	33892256
Hippuryl-histidyl-leucine,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4087.3	Standard polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4039.8	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3651.0	Standard non polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4742.9	Standard polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4012.9	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3707.7	Standard non polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4868.4	Standard polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	4141.8	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3695.7	Standard non polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	4827.6	Standard polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4041.0	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3697.5	Standard non polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4753.7	Standard polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)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	3984.4	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)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	3640.5	Standard non polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)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	4760.3	Standard polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4218.3	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3730.1	Standard non polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4883.6	Standard polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4054.8	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3742.1	Standard non polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4849.4	Standard polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4035.7	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3682.4	Standard non polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4820.1	Standard polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #8	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O	4221.4	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #8	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3773.9	Standard non polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #8	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O	4922.1	Standard polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #9	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O	4150.2	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #9	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3725.2	Standard non polar	33892256
Hippuryl-histidyl-leucine,2TBDMS,isomer #9	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O	4908.3	Standard polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4307.5	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3890.0	Standard non polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4595.9	Standard polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=CN1[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)C(=O)O	4311.5	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=CN1[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)C(=O)O	3932.4	Standard non polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=CN1[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)C(=O)O	4712.0	Standard polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4169.5	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3869.3	Standard non polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4502.8	Standard polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4135.7	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3803.9	Standard non polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4481.1	Standard polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4317.3	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3917.3	Standard non polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4606.6	Standard polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)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	4241.6	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)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	3860.4	Standard non polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)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	4604.5	Standard polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4127.3	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3818.3	Standard non polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4501.7	Standard polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4347.4	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3959.4	Standard non polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4703.0	Standard polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #8	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4316.3	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #8	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3903.5	Standard non polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #8	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4673.4	Standard polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #9	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4165.5	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #9	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3875.5	Standard non polar	33892256
Hippuryl-histidyl-leucine,3TBDMS,isomer #9	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4608.2	Standard polar	33892256
Hippuryl-histidyl-leucine,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4456.1	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4122.3	Standard non polar	33892256
Hippuryl-histidyl-leucine,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4438.7	Standard polar	33892256
Hippuryl-histidyl-leucine,4TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4405.3	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,4TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4068.8	Standard non polar	33892256
Hippuryl-histidyl-leucine,4TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4416.4	Standard polar	33892256
Hippuryl-histidyl-leucine,4TBDMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4281.7	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,4TBDMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4011.8	Standard non polar	33892256
Hippuryl-histidyl-leucine,4TBDMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4303.5	Standard polar	33892256
Hippuryl-histidyl-leucine,4TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=CN1[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)C(=O)O[Si](C)(C)C(C)(C)C	4406.0	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,4TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=CN1[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)C(=O)O[Si](C)(C)C(C)(C)C	4073.6	Standard non polar	33892256
Hippuryl-histidyl-leucine,4TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=CN1[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)C(=O)O[Si](C)(C)C(C)(C)C	4433.4	Standard polar	33892256
Hippuryl-histidyl-leucine,4TBDMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[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)[Si](C)(C)C(C)(C)C	4458.5	Semi standard non polar	33892256
Hippuryl-histidyl-leucine,4TBDMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[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)[Si](C)(C)C(C)(C)C	4126.2	Standard non polar	33892256
Hippuryl-histidyl-leucine,4TBDMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[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)[Si](C)(C)C(C)(C)C	4524.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-histidyl-leucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05gl-4952000000-1b3b86e1239086a1954b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-histidyl-leucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-histidyl-leucine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-histidyl-leucine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-histidyl-leucine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-histidyl-leucine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-histidyl-leucine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-histidyl-leucine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-histidyl-leucine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-histidyl-leucine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-histidyl-leucine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hippuryl-histidyl-leucine GC-MS (TBDMS_1_5) - 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-histidyl-leucine 10V, Positive-QTOF	splash10-001i-0123900000-65d7640b6617457772bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuryl-histidyl-leucine 20V, Positive-QTOF	splash10-00e9-2594000000-f67b7c75816c88d2a762	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuryl-histidyl-leucine 40V, Positive-QTOF	splash10-08i0-3910000000-f934bf9a5c9b89963b35	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuryl-histidyl-leucine 10V, Negative-QTOF	splash10-004i-0103900000-0177dd8fa55efd862cca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuryl-histidyl-leucine 20V, Negative-QTOF	splash10-005c-9724200000-912699a8cbe2ab5c5ecb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuryl-histidyl-leucine 40V, Negative-QTOF	splash10-002f-9411000000-f37c467a038c06d9112f	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

495266

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

569657

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-histidyl-leucine (HMDB0253176)

MOL for HMDB0253176 (Hippuryl-histidyl-leucine)

3D MOL for HMDB0253176 (Hippuryl-histidyl-leucine)

3D SDF for HMDB0253176 (Hippuryl-histidyl-leucine)

3D-SDF for HMDB0253176 (Hippuryl-histidyl-leucine)

PDB for HMDB0253176 (Hippuryl-histidyl-leucine)

3D PDB for HMDB0253176 (Hippuryl-histidyl-leucine)

SMILES for HMDB0253176 (Hippuryl-histidyl-leucine)

INCHI for HMDB0253176 (Hippuryl-histidyl-leucine)

Structure for HMDB0253176 (Hippuryl-histidyl-leucine)

3D Structure for HMDB0253176 (Hippuryl-histidyl-leucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra