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Showing metabocard for P-Hydroxyhippuryl-his-leu-OH (HMDB0256043)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:17:55 UTC
Update Date2021-09-26 23:11:25 UTC
HMDB IDHMDB0256043
Secondary Accession NumbersNone
Metabolite Identification
Common NameP-Hydroxyhippuryl-his-leu-OH
DescriptionP-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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  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
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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
Download

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

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
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   -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
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 10 11  1  0
 11 12  2  0
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 13 14  2  0
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 17 18  2  0
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 21 22  2  0
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 26 28  1  0
 28 29  2  0
  5 30  1  0
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 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
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  4 40  1  0
  4 41  1  0
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  6 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 14 48  1  0
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 16 50  1  0
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 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
Download

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


  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
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   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
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 17 18  1  0  0  0  0
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 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

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

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

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

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

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)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-{[1-hydroxy-2-({1-hydroxy-2-[(4-hydroxyphenyl)formamido]ethylidene}amino)-3-(1H-imidazol-5-yl)propylidene]amino}-4-methylpentanoateHMDB
Chemical FormulaC21H27N5O6
Average Molecular Weight445.476
Monoisotopic Molecular Weight445.196133609
IUPAC Name2-(2-{2-[(4-hydroxyphenyl)formamido]acetamido}-3-(1H-imidazol-5-yl)propanamido)-4-methylpentanoic acid
Traditional Name2-(2-{2-[(4-hydroxyphenyl)formamido]acetamido}-3-(3H-imidazol-4-yl)propanamido)-4-methylpentanoic acid
CAS Registry NumberNot 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 KeyIHVRJTCVMKJNRP-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
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 FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.33ALOGPS
logP-1.2ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)6.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area173.51 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity113.93 m³·mol⁻¹ChemAxon
Polarizability45.15 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+204.89830932474
DeepCCS[M-H]-202.5430932474
DeepCCS[M-2H]-236.08830932474
DeepCCS[M+Na]+211.31730932474
AllCCS[M+H]+205.132859911
AllCCS[M+H-H2O]+203.132859911
AllCCS[M+NH4]+207.032859911
AllCCS[M+Na]+207.532859911
AllCCS[M-H]-198.332859911
AllCCS[M+Na-2H]-199.232859911
AllCCS[M+HCOO]-200.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
P-Hydroxyhippuryl-his-leu-OHCC(C)CC(NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C1=CC=C(O)C=C1)C(O)=O4767.8Standard polar33892256
P-Hydroxyhippuryl-his-leu-OHCC(C)CC(NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C1=CC=C(O)C=C1)C(O)=O2436.6Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OHCC(C)CC(NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C1=CC=C(O)C=C1)C(O)=O4424.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #1CC(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)C3928.5Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #1CC(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)C3485.4Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #1CC(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)C4915.0Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #10CC(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)O3839.0Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #10CC(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)O3583.2Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #10CC(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)O5039.8Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #11CC(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)C3991.8Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #11CC(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)C3571.5Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #11CC(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)C5036.4Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #12CC(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)C3799.1Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #12CC(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)C3580.3Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #12CC(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)C4978.1Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #13CC(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)C3756.8Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #13CC(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)C3515.5Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #13CC(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)C4959.1Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #14CC(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)C3971.2Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #14CC(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)C3630.0Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #14CC(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)C5065.2Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #15CC(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)C3919.6Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #15CC(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)C3573.4Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #15CC(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)C5059.8Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #16CC(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)C3730.6Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #16CC(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)C3552.7Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #16CC(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)C5002.0Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #17CC(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)C3982.8Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #17CC(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)C3703.7Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #17CC(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)C5156.2Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #18CC(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)C3942.4Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #18CC(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)C3647.9Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #18CC(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)C5117.7Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #19CC(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)C3744.6Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #19CC(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)C3631.3Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #19CC(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)C5087.3Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #2CC(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)C4058.6Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #2CC(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)C3536.1Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #2CC(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)C5021.9Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #20CC(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)O3928.9Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #20CC(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)O3679.9Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #20CC(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)O5195.3Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #3CC(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)C3904.0Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #3CC(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)C3537.3Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #3CC(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)C4944.0Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #4CC(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)C3854.7Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #4CC(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)C3481.5Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #4CC(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)C4902.9Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #5CC(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)C4092.7Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #5CC(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)C3601.5Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #5CC(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)C5082.1Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #6CC(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)C3887.0Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #6CC(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)C3612.4Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #6CC(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)C5040.6Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #7CC(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)C3837.6Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #7CC(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)C3546.4Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #7CC(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)C4970.9Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #8CC(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)O4073.4Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #8CC(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)O3656.6Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #8CC(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)O5143.7Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #9CC(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)O4011.8Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #9CC(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)O3599.1Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TMS,isomer #9CC(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)O5079.2Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #1CC(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)C3986.5Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #1CC(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)C3568.6Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #1CC(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)C4700.6Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #10CC(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)O3946.3Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #10CC(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)O3660.0Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #10CC(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)O4818.9Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #11CC(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)C3908.1Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #11CC(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)C3679.8Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #11CC(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)C4732.5Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #12CC(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)C3862.5Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #12CC(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)C3617.7Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #12CC(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)C4708.1Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #13CC(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)C3685.9Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #13CC(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)C3580.1Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #13CC(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)C4611.3Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #14CC(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)C3852.5Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #14CC(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)C3648.8Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #14CC(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)C4746.1Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #15CC(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)C3878.2Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #15CC(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)C3726.2Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #15CC(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)C4838.1Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #2CC(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)C3840.4Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #2CC(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)C3567.7Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #2CC(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)C4572.0Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #3CC(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)C3781.6Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #3CC(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)C3490.2Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #3CC(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)C4517.8Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #4CC(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)C3975.5Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #4CC(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)C3613.0Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #4CC(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)C4729.4Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #5CC(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)C3911.0Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #5CC(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)C3547.1Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #5CC(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)C4687.2Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #6CC(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)C3766.7Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #6CC(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)C3521.9Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #6CC(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)C4555.5Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #7CC(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)C4001.0Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #7CC(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)C3692.6Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #7CC(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)C4824.3Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #8CC(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)C3948.2Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #8CC(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)C3627.7Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #8CC(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)C4758.1Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #9CC(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)C3771.7Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #9CC(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)C3607.4Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,4TMS,isomer #9CC(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)C4673.0Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #1CC(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)C3937.8Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #1CC(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)C3673.1Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #1CC(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)C4461.3Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #2CC(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)C3870.6Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #2CC(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)C3606.7Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #2CC(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)C4411.6Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #3CC(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)C3739.9Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #3CC(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)C3566.0Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #3CC(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)C4238.4Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #4CC(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)C3865.1Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #4CC(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)C3632.1Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #4CC(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)C4443.7Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #5CC(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)C3904.1Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #5CC(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)C3713.7Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #5CC(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)C4545.3Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #6CC(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)C3810.0Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #6CC(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)C3709.8Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,5TMS,isomer #6CC(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)C4463.2Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,6TMS,isomer #1CC(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)C3845.8Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,6TMS,isomer #1CC(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)C3711.4Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,6TMS,isomer #1CC(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)C4226.4Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #1CC(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)C4617.0Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #1CC(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)C3960.0Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #1CC(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)C4888.7Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #10CC(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)O4573.0Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #10CC(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)O4008.7Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #10CC(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)O5002.8Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #11CC(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)C4688.9Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #11CC(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)C4075.8Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #11CC(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)C4977.6Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #12CC(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)C4507.6Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #12CC(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)C4049.4Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #12CC(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)C4912.2Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #13CC(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)C4470.9Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #13CC(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)C3979.3Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #13CC(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)C4909.9Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #14CC(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)C4702.6Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #14CC(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)C4109.2Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #14CC(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)C4987.5Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #15CC(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)C4621.3Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #15CC(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)C4048.4Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #15CC(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)C5005.9Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #16CC(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)C4460.2Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #16CC(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)C3996.7Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #16CC(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)C4930.2Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #17CC(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)C4712.8Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #17CC(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)C4159.1Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #17CC(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)C5077.9Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #18CC(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)C4684.2Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #18CC(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)C4098.1Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #18CC(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)C5067.1Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #19CC(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)C4492.9Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #19CC(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)C4057.3Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #19CC(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)C5028.7Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #2CC(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)C4749.7Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #2CC(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)C4026.9Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #2CC(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)C5000.4Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #20CC(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)O4685.5Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #20CC(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)O4128.1Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #20CC(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)O5113.5Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #3CC(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)C4635.9Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #3CC(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)C3990.7Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #3CC(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)C4900.1Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #4CC(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)C4561.4Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #4CC(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)C3931.3Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #4CC(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)C4894.4Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #5CC(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)C4793.9Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #5CC(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)C4069.9Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #5CC(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)C5055.4Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #6CC(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)C4602.3Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #6CC(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)C4045.4Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #6CC(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)C4996.7Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #7CC(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)C4578.0Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #7CC(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)C3979.5Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #7CC(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)C4960.5Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #8CC(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)O4807.7Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #8CC(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)O4117.6Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #8CC(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)O5089.2Standard polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #9CC(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)O4729.0Semi standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #9CC(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)O4051.2Standard non polar33892256
P-Hydroxyhippuryl-his-leu-OH,3TBDMS,isomer #9CC(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)O5069.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fe3-4952100000-2d5155ac1df5a265c77e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Hydroxyhippuryl-his-leu-OH GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID15082520
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12790954
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]