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 16:17:55 UTC

Update Date

2021-09-26 23:11:25 UTC

HMDB ID

HMDB0256043

Secondary Accession Numbers

None

Metabolite Identification

Common Name

P-Hydroxyhippuryl-his-leu-OH

Description

P-Hydroxyhippuryl-his-leu-OH 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 very few articles have been published on P-Hydroxyhippuryl-his-leu-OH. This compound has been identified in human blood as reported by (PMID: 31557052 ). P-hydroxyhippuryl-his-leu-oh is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically P-Hydroxyhippuryl-his-leu-OH 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

  Mrv1652309112118182D          

 32 33  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
   14.2894   -9.0750    0.0000 O   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
 29 32  1  0  0  0  0
M  END

HMDB0256043
     RDKit          3D
P-Hydroxyhippuryl-his-leu-OH
 59 60  0  0  0  0  0  0  0  0999 V2000
   -6.8798    2.0454   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397    2.3129   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3156    3.0698   -2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614    1.2286   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    0.5035    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   -0.5402    0.4487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -0.4535    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    0.5173    1.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -1.4895    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742   -2.2051   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283   -3.2368   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -4.5733   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -5.1783   -0.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -4.2281   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -3.0773   -1.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   -1.0064    1.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -0.5300    1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -0.9011    1.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    0.5885    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    0.9485    0.3392 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    0.1045    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585   -1.0841   -0.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    0.5349    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244    1.5038    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5541    1.9046    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5558    1.3572    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8942    1.7185    0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1809    0.3846   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8653   -0.0154   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5623   -0.1709    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8113   -1.3850    0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5355    0.4600    1.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2302    1.0149   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3007    2.5079    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4944    2.6222   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    3.1045    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188    4.1186   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0750    2.5926   -2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914    2.9212   -2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    1.6703   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476    0.4302   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690    1.1605    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851   -1.3070   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -2.2651    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -1.5130   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -2.7725   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808   -4.9534    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -4.4008   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -2.1644   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -1.8909    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    0.1688   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    1.4655    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948    1.9341    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451    1.9450    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8039    2.6498    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2058    2.4936    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553   -0.0595   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564   -0.7855   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5039    0.2047    1.8487 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
 26 28  1  0
 28 29  2  0
  5 30  1  0
 30 31  2  0
 30 32  1  0
 15 11  1  0
 29 23  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 24 54  1  0
 25 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 32 59  1  0
M  END

  Mrv1652309112118182D          

 32 33  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
   14.2894   -9.0750    0.0000 O   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
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256043

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N5O6/c1-12(2)7-17(21(31)32)26-20(30)16(8-14-9-22-11-24-14)25-18(28)10-23-19(29)13-3-5-15(27)6-4-13/h3-6,9,11-12,16-17,27H,7-8,10H2,1-2H3,(H,22,24)(H,23,29)(H,25,28)(H,26,30)(H,31,32)

> <INCHI_KEY>
IHVRJTCVMKJNRP-UHFFFAOYSA-N

> <FORMULA>
C21H27N5O6

> <MOLECULAR_WEIGHT>
445.476

> <EXACT_MASS>
445.196133609

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.15153247253532

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-1.175958940270849

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.479177770801273

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7747210321239115

> <JCHEM_PKA_STRONGEST_BASIC>
6.735438528054671

> <JCHEM_POLAR_SURFACE_AREA>
173.51

> <JCHEM_REFRACTIVITY>
113.92869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{2-[(4-hydroxyphenyl)formamido]acetamido}-3-(3H-imidazol-4-yl)propanamido)-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256043
     RDKit          3D
P-Hydroxyhippuryl-his-leu-OH
 59 60  0  0  0  0  0  0  0  0999 V2000
   -6.8798    2.0454   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397    2.3129   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3156    3.0698   -2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614    1.2286   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    0.5035    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   -0.5402    0.4487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -0.4535    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    0.5173    1.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -1.4895    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742   -2.2051   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283   -3.2368   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -4.5733   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -5.1783   -0.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -4.2281   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -3.0773   -1.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   -1.0064    1.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -0.5300    1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -0.9011    1.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    0.5885    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    0.9485    0.3392 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    0.1045    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585   -1.0841   -0.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    0.5349    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244    1.5038    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5541    1.9046    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5558    1.3572    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8942    1.7185    0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1809    0.3846   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8653   -0.0154   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5623   -0.1709    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8113   -1.3850    0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5355    0.4600    1.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2302    1.0149   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3007    2.5079    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4944    2.6222   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    3.1045    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188    4.1186   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0750    2.5926   -2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914    2.9212   -2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    1.6703   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476    0.4302   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690    1.1605    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851   -1.3070   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -2.2651    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -1.5130   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -2.7725   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808   -4.9534    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -4.4008   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -2.1644   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -1.8909    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    0.1688   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    1.4655    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948    1.9341    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451    1.9450    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8039    2.6498    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2058    2.4936    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553   -0.0595   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564   -0.7855   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5039    0.2047    1.8487 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
 26 28  1  0
 28 29  2  0
  5 30  1  0
 30 31  2  0
 30 32  1  0
 15 11  1  0
 29 23  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 24 54  1  0
 25 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 32 59  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
HETATM   32  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+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   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0256043
HETATM    1  C1  UNL     1      -6.880   2.045  -0.562  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.440   2.313  -0.756  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.316   3.070  -2.108  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.461   1.229  -0.679  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.331   0.503   0.615  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.267  -0.540   0.449  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.054  -0.453   1.139  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.836   0.517   1.899  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.984  -1.489   1.011  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.174  -2.205  -0.345  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.128  -3.237  -0.497  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.179  -4.573  -0.097  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.960  -5.178  -0.420  1.00  0.00           N  
HETATM   14  C11 UNL     1       1.717  -4.228  -1.017  1.00  0.00           C  
HETATM   15  N3  UNL     1       1.071  -3.077  -1.063  1.00  0.00           N  
HETATM   16  N4  UNL     1       0.300  -1.006   1.066  1.00  0.00           N  
HETATM   17  C12 UNL     1       1.567  -0.530   1.119  1.00  0.00           C  
HETATM   18  O2  UNL     1       2.502  -0.901   1.881  1.00  0.00           O  
HETATM   19  C13 UNL     1       1.995   0.588   0.184  1.00  0.00           C  
HETATM   20  N5  UNL     1       3.363   0.949   0.339  1.00  0.00           N  
HETATM   21  C14 UNL     1       4.461   0.105   0.121  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.259  -1.084  -0.240  1.00  0.00           O  
HETATM   23  C15 UNL     1       5.845   0.535   0.290  1.00  0.00           C  
HETATM   24  C16 UNL     1       6.224   1.504   1.200  1.00  0.00           C  
HETATM   25  C17 UNL     1       7.554   1.905   1.320  1.00  0.00           C  
HETATM   26  C18 UNL     1       8.556   1.357   0.539  1.00  0.00           C  
HETATM   27  O4  UNL     1       9.894   1.719   0.619  1.00  0.00           O  
HETATM   28  C19 UNL     1       8.181   0.385  -0.374  1.00  0.00           C  
HETATM   29  C20 UNL     1       6.865  -0.015  -0.496  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.562  -0.171   1.015  1.00  0.00           C  
HETATM   31  O5  UNL     1      -5.811  -1.385   0.702  1.00  0.00           O  
HETATM   32  O6  UNL     1      -6.536   0.460   1.763  1.00  0.00           O  
HETATM   33  H1  UNL     1      -7.230   1.015  -0.711  1.00  0.00           H  
HETATM   34  H2  UNL     1      -7.301   2.508   0.382  1.00  0.00           H  
HETATM   35  H3  UNL     1      -7.494   2.622  -1.362  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.156   3.105   0.026  1.00  0.00           H  
HETATM   37  H5  UNL     1      -5.619   4.119  -1.920  1.00  0.00           H  
HETATM   38  H6  UNL     1      -6.075   2.593  -2.775  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.291   2.921  -2.445  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.439   1.670  -0.905  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.648   0.430  -1.478  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.969   1.161   1.427  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.485  -1.307  -0.205  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.244  -2.265   1.783  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.118  -1.513  -1.195  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.146  -2.772  -0.276  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.081  -4.953   0.407  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.723  -4.401  -1.405  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.430  -2.164  -1.476  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.580  -1.891   2.064  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.809   0.169  -0.827  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.342   1.465   0.322  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.595   1.934   0.644  1.00  0.00           H  
HETATM   54  H22 UNL     1       5.445   1.945   1.829  1.00  0.00           H  
HETATM   55  H23 UNL     1       7.804   2.650   2.031  1.00  0.00           H  
HETATM   56  H24 UNL     1      10.206   2.494   0.004  1.00  0.00           H  
HETATM   57  H25 UNL     1       8.955  -0.059  -0.999  1.00  0.00           H  
HETATM   58  H26 UNL     1       6.556  -0.786  -1.221  1.00  0.00           H  
HETATM   59  H27 UNL     1      -7.504   0.205   1.849  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5   40   41
CONECT    5    6   30   42
CONECT    6    7   43
CONECT    7    8    8    9
CONECT    9   10   16   44
CONECT   10   11   45   46
CONECT   11   12   12   15
CONECT   12   13   47
CONECT   13   14   14
CONECT   14   15   48
CONECT   15   49
CONECT   16   17   50
CONECT   17   18   18   19
CONECT   19   20   51   52
CONECT   20   21   53
CONECT   21   22   22   23
CONECT   23   24   24   29
CONECT   24   25   54
CONECT   25   26   26   55
CONECT   26   27   28
CONECT   27   56
CONECT   28   29   29   57
CONECT   29   58
CONECT   30   31   31   32
CONECT   32   59
END

HMDB0256043
     RDKit          3D
P-Hydroxyhippuryl-his-leu-OH
 59 60  0  0  0  0  0  0  0  0999 V2000
   -6.8798    2.0454   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397    2.3129   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3156    3.0698   -2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614    1.2286   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    0.5035    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   -0.5402    0.4487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -0.4535    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    0.5173    1.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -1.4895    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742   -2.2051   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283   -3.2368   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -4.5733   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -5.1783   -0.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -4.2281   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -3.0773   -1.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   -1.0064    1.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -0.5300    1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -0.9011    1.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    0.5885    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    0.9485    0.3392 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    0.1045    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585   -1.0841   -0.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    0.5349    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244    1.5038    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5541    1.9046    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5558    1.3572    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8942    1.7185    0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1809    0.3846   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8653   -0.0154   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5623   -0.1709    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8113   -1.3850    0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5355    0.4600    1.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2302    1.0149   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3007    2.5079    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4944    2.6222   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    3.1045    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188    4.1186   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0750    2.5926   -2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914    2.9212   -2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    1.6703   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476    0.4302   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690    1.1605    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851   -1.3070   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -2.2651    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -1.5130   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -2.7725   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808   -4.9534    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -4.4008   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -2.1644   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -1.8909    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    0.1688   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    1.4655    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948    1.9341    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451    1.9450    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8039    2.6498    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2058    2.4936    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553   -0.0595   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564   -0.7855   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5039    0.2047    1.8487 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
 26 28  1  0
 28 29  2  0
  5 30  1  0
 30 31  2  0
 30 32  1  0
 15 11  1  0
 29 23  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 24 54  1  0
 25 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 32 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-{[1-hydroxy-2-({1-hydroxy-2-[(4-hydroxyphenyl)formamido]ethylidene}amino)-3-(1H-imidazol-5-yl)propylidene]amino}-4-methylpentanoate	HMDB

Chemical Formula

C₂₁H₂₇N₅O₆

Average Molecular Weight

445.476

Monoisotopic Molecular Weight

445.196133609

IUPAC Name

2-(2-{2-[(4-hydroxyphenyl)formamido]acetamido}-3-(1H-imidazol-5-yl)propanamido)-4-methylpentanoic acid

Traditional Name

2-(2-{2-[(4-hydroxyphenyl)formamido]acetamido}-3-(3H-imidazol-4-yl)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=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C21H27N5O6/c1-12(2)7-17(21(31)32)26-20(30)16(8-14-9-22-11-24-14)25-18(28)10-23-19(29)13-3-5-15(27)6-4-13/h3-6,9,11-12,16-17,27H,7-8,10H2,1-2H3,(H,22,24)(H,23,29)(H,25,28)(H,26,30)(H,31,32)

InChI Key

IHVRJTCVMKJNRP-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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Hippuric 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
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Fatty amide
Monocyclic benzene moiety
Fatty acyl
Azole
Heteroaromatic compound
Imidazole
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organonitrogen 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)

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	0.33	ALOGPS
logP	-1.2	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	6.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.51 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	113.93 m³·mol⁻¹	ChemAxon
Polarizability	45.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	204.898	30932474
DeepCCS	[M-H]-	202.54	30932474
DeepCCS	[M-2H]-	236.088	30932474
DeepCCS	[M+Na]+	211.317	30932474
AllCCS	[M+H]+	205.1	32859911
AllCCS	[M+H-H2O]+	203.1	32859911
AllCCS	[M+NH4]+	207.0	32859911
AllCCS	[M+Na]+	207.5	32859911
AllCCS	[M-H]-	198.3	32859911
AllCCS	[M+Na-2H]-	199.2	32859911
AllCCS	[M+HCOO]-	200.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
P-Hydroxyhippuryl-his-leu-OH	CC(C)CC(NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C1=CC=C(O)C=C1)C(O)=O	4767.8	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH	CC(C)CC(NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C1=CC=C(O)C=C1)C(O)=O	2436.6	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH	CC(C)CC(NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C1=CC=C(O)C=C1)C(O)=O	4424.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
P-Hydroxyhippuryl-his-leu-OH,3TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3928.5	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3485.4	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4915.0	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3839.0	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3583.2	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5039.8	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #11	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=C(O)C=C1)[Si](C)(C)C	3991.8	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #11	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=C(O)C=C1)[Si](C)(C)C	3571.5	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #11	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=C(O)C=C1)[Si](C)(C)C	5036.4	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #12	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3799.1	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #12	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3580.3	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #12	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4978.1	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #13	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3756.8	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #13	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3515.5	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #13	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4959.1	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #14	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3971.2	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #14	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3630.0	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #14	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5065.2	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #15	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3919.6	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #15	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3573.4	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #15	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5059.8	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #16	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3730.6	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #16	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3552.7	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #16	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5002.0	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #17	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3982.8	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #17	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3703.7	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #17	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	5156.2	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #18	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3942.4	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #18	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3647.9	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #18	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	5117.7	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #19	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3744.6	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #19	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3631.3	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #19	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5087.3	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	4058.6	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3536.1	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	5021.9	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #20	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3928.9	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #20	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3679.9	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #20	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5195.3	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3904.0	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3537.3	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4944.0	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3854.7	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3481.5	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4902.9	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4092.7	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3601.5	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	5082.1	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3887.0	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3612.4	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	5040.6	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3837.6	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3546.4	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4970.9	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #8	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O	4073.4	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #8	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O	3656.6	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #8	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O	5143.7	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #9	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O	4011.8	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #9	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O	3599.1	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #9	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O	5079.2	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3986.5	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3568.6	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4700.6	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3946.3	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3660.0	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4818.9	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #11	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3908.1	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #11	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3679.8	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #11	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4732.5	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #12	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3862.5	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #12	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3617.7	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #12	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4708.1	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #13	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3685.9	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #13	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3580.1	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #13	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4611.3	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #14	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3852.5	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #14	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3648.8	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #14	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4746.1	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #15	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3878.2	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #15	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3726.2	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #15	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4838.1	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3840.4	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3567.7	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4572.0	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3781.6	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3490.2	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4517.8	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3975.5	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3613.0	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4729.4	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3911.0	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3547.1	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4687.2	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3766.7	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3521.9	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4555.5	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4001.0	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3692.6	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4824.3	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3948.2	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3627.7	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4758.1	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3771.7	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3607.4	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4673.0	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,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)CNC(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3937.8	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,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)CNC(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3673.1	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,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)CNC(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4461.3	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3870.6	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3606.7	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4411.6	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3739.9	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3566.0	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4238.4	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3865.1	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3632.1	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4443.7	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3904.1	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3713.7	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4545.3	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #6	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3810.0	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #6	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3709.8	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #6	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=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4463.2	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,6TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3845.8	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,6TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3711.4	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,6TMS,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=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4226.4	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,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=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4617.0	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,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=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3960.0	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,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=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4888.7	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4573.0	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4008.7	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5002.8	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #11	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=C(O)C=C1)[Si](C)(C)C(C)(C)C	4688.9	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #11	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=C(O)C=C1)[Si](C)(C)C(C)(C)C	4075.8	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #11	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=C(O)C=C1)[Si](C)(C)C(C)(C)C	4977.6	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #12	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=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4507.6	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #12	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=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4049.4	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #12	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=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4912.2	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #13	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=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4470.9	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #13	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=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3979.3	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #13	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=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4909.9	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #14	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4702.6	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #14	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4109.2	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #14	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4987.5	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #15	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4621.3	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #15	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4048.4	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #15	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	5005.9	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #16	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O)C=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	4460.2	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #16	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O)C=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	3996.7	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #16	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O)C=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	4930.2	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #17	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=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4712.8	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #17	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=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4159.1	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #17	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=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5077.9	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #18	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=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4684.2	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #18	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=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4098.1	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #18	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=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5067.1	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #19	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4492.9	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #19	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4057.3	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #19	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5028.7	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4749.7	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4026.9	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	5000.4	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #20	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4685.5	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #20	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4128.1	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #20	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)CN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5113.5	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4635.9	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3990.7	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4900.1	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4561.4	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3931.3	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4894.4	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,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=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4793.9	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,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=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4069.9	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,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=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5055.4	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4602.3	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4045.4	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N(C(=O)CNC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4996.7	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4578.0	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3979.5	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)NC(=O)CN(C(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4960.5	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,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=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O	4807.7	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,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=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O	4117.6	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,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=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O	5089.2	Standard polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,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=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O	4729.0	Semi standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,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=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O	4051.2	Standard non polar	33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,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=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O	5069.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fe3-4952100000-2d5155ac1df5a265c77e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

15082520

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12790954

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 P-Hydroxyhippuryl-his-leu-OH (HMDB0256043)

MOL for HMDB0256043 (P-Hydroxyhippuryl-his-leu-OH)

3D MOL for HMDB0256043 (P-Hydroxyhippuryl-his-leu-OH)

3D SDF for HMDB0256043 (P-Hydroxyhippuryl-his-leu-OH)

3D-SDF for HMDB0256043 (P-Hydroxyhippuryl-his-leu-OH)

PDB for HMDB0256043 (P-Hydroxyhippuryl-his-leu-OH)

3D PDB for HMDB0256043 (P-Hydroxyhippuryl-his-leu-OH)

SMILES for HMDB0256043 (P-Hydroxyhippuryl-his-leu-OH)

INCHI for HMDB0256043 (P-Hydroxyhippuryl-his-leu-OH)

Structure for HMDB0256043 (P-Hydroxyhippuryl-his-leu-OH)

3D Structure for HMDB0256043 (P-Hydroxyhippuryl-his-leu-OH)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra