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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:52:56 UTC

Update Date

2021-09-26 23:16:50 UTC

HMDB ID

HMDB0259345

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tyr-pro-leu-gly-NH2

Description

Tyr-pro-leu-gly-NH2, also known as N-tyr-mif-1, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a significant number of articles have been published on Tyr-pro-leu-gly-NH2. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tyr-pro-leu-gly-nh2 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tyr-pro-leu-gly-NH2 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


  Mrv1652309112123532D          

 32 33  0  0  0  0            999 V2000
   -3.7936    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    3.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    4.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    1.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936    2.6783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081    2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226    2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9371    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226    3.5033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    2.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358    2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358    3.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    2.6013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039    3.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908    3.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885    3.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601    4.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    5.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    6.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054    6.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    5.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    6.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    3.1112    0.0000 N   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
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  5 13  1  0  0  0  0
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 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END

HMDB0259345
     RDKit          3D
Tyr-pro-leu-gly-NH2
 65 66  0  0  0  0  0  0  0  0999 V2000
   -5.0834    1.9955    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    0.7167    1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481    1.0812    2.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.2516    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    0.1383    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410    0.5108    1.0658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -0.1583    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -1.1586    0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    0.2607    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -0.0075    3.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304   -1.4954    3.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624   -1.7785    2.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -0.6308    1.8533 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -0.5434    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -1.4758    0.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    0.5270   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967    1.5594    0.0673 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    0.0523   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246   -0.9476   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081   -2.2945   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9088   -3.2187   -1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -2.8030   -2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609   -3.7377   -2.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009   -1.4492   -2.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009   -0.5310   -2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902    1.1395   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    2.1504   -1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972    0.9657   -1.8984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381    1.9441   -2.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    2.0553   -3.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    1.2673   -3.4835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    2.8528   -4.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3407   -0.7790   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5335   -1.8573    3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918    1.0001    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746    1.4987   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850    2.5152    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -0.3830   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    0.9104   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140   -2.6575   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -4.2811   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2889   -4.1084   -3.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4049   -1.1529   -2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    0.5226   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583    0.1573   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606    1.6926   -3.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    2.9756   -2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754    1.5733   -3.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    0.3308   -3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 13  9  1  0
 25 19  1  0
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  3 37  1  0
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 31 65  1  0
M  END


  Mrv1652309112123532D          

 32 33  0  0  0  0            999 V2000
   -3.7936    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    3.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    4.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    1.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936    2.6783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081    2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226    2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9371    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226    3.5033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    2.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358    2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358    3.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    2.6013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039    3.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908    3.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885    3.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601    4.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    5.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2185    5.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    6.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    3.1112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 23 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259345

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H33N5O5/c1-13(2)10-17(20(30)25-12-19(24)29)26-21(31)18-4-3-9-27(18)22(32)16(23)11-14-5-7-15(28)8-6-14/h5-8,13,16-18,28H,3-4,9-12,23H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)

> <INCHI_KEY>
FEARKJXFXOBPLB-UHFFFAOYSA-N

> <FORMULA>
C22H33N5O5

> <MOLECULAR_WEIGHT>
447.536

> <EXACT_MASS>
447.248169183

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.94774164237175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-4-methylpentanamide

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.8240395847890152

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.416423176814003

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.510561948042895

> <JCHEM_PKA_STRONGEST_BASIC>
7.719934573431642

> <JCHEM_POLAR_SURFACE_AREA>
167.85

> <JCHEM_REFRACTIVITY>
117.68039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259345
     RDKit          3D
Tyr-pro-leu-gly-NH2
 65 66  0  0  0  0  0  0  0  0999 V2000
   -5.0834    1.9955    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    0.7167    1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481    1.0812    2.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.2516    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    0.1383    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410    0.5108    1.0658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -0.1583    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -1.1586    0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    0.2607    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -0.0075    3.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304   -1.4954    3.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624   -1.7785    2.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -0.6308    1.8533 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -0.5434    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -1.4758    0.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    0.5270   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967    1.5594    0.0673 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    0.0523   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246   -0.9476   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081   -2.2945   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9088   -3.2187   -1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -2.8030   -2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609   -3.7377   -2.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009   -1.4492   -2.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009   -0.5310   -2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902    1.1395   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    2.1504   -1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972    0.9657   -1.8984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381    1.9441   -2.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    2.0553   -3.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    1.2673   -3.4835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    2.8528   -4.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7310    2.5952    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130    1.8099    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053    2.6433    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6882    0.2328    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481    2.1387    2.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785    0.3698    3.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8159    1.1242    3.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913   -1.1686    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732   -0.5918    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -0.7790   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637    1.3266    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    1.3418    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    0.4357    4.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    0.3947    3.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -1.9475    3.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -1.8849    4.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404   -2.7236    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335   -1.8573    3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918    1.0001    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746    1.4987   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850    2.5152    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -0.3830   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    0.9104   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140   -2.6575   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -4.2811   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2889   -4.1084   -3.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4049   -1.1529   -2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    0.5226   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583    0.1573   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606    1.6926   -3.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    2.9756   -2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754    1.5733   -3.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    0.3308   -3.0557 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 13  9  1  0
 25 19  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
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 31 64  1  0
 31 65  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      -7.081   6.539   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.748   7.309   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.748   8.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.414   6.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.414   4.999   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.748   4.229   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.748   2.689   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -7.081   4.999   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -8.415   4.229   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.749   4.999   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -11.083   4.229   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -9.749   6.539   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -3.080   4.229   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.747   4.999   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.747   6.539   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.413   4.229   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.252   2.698   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.254   2.378   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.024   3.711   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.994   4.856   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.314   6.362   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.170   7.393   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.779   6.838   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.099   8.344   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.954   9.375   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.490   8.899   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.655   9.929   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.335  11.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.130  11.912   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.275  10.881   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.479  12.466   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       3.923   5.808   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28                                                            
CONECT   32   23                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0259345
HETATM    1  C1  UNL     1      -5.083   1.996   0.953  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.694   0.717   1.677  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.048   1.081   2.965  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.985  -0.252   0.824  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.710   0.138   0.194  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.641   0.511   1.066  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.390  -0.158   1.146  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.266  -1.159   0.358  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.694   0.261   2.068  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.316  -0.007   3.518  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.430  -1.495   3.607  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.662  -1.778   2.774  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.795  -0.631   1.853  1.00  0.00           N  
HETATM   14  C11 UNL     1       2.875  -0.543   0.949  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.762  -1.476   0.950  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.093   0.527  -0.016  1.00  0.00           C  
HETATM   17  N3  UNL     1       2.097   1.559   0.067  1.00  0.00           N  
HETATM   18  C13 UNL     1       3.086   0.052  -1.470  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.125  -0.948  -1.746  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.908  -2.295  -1.655  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.909  -3.219  -1.919  1.00  0.00           C  
HETATM   22  C17 UNL     1       6.178  -2.803  -2.289  1.00  0.00           C  
HETATM   23  O3  UNL     1       7.161  -3.738  -2.547  1.00  0.00           O  
HETATM   24  C18 UNL     1       6.401  -1.449  -2.381  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.401  -0.531  -2.117  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.890   1.139  -0.920  1.00  0.00           C  
HETATM   27  O4  UNL     1      -2.151   2.150  -1.007  1.00  0.00           O  
HETATM   28  N4  UNL     1      -3.897   0.966  -1.898  1.00  0.00           N  
HETATM   29  C21 UNL     1      -4.038   1.944  -2.948  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.791   2.055  -3.761  1.00  0.00           C  
HETATM   31  N5  UNL     1      -1.643   1.267  -3.483  1.00  0.00           N  
HETATM   32  O5  UNL     1      -2.701   2.853  -4.729  1.00  0.00           O  
HETATM   33  H1  UNL     1      -5.731   2.595   1.658  1.00  0.00           H  
HETATM   34  H2  UNL     1      -5.713   1.810   0.067  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.205   2.643   0.752  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.688   0.233   1.925  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.648   2.139   2.923  1.00  0.00           H  
HETATM   38  H6  UNL     1      -3.279   0.370   3.306  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.816   1.124   3.765  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.791  -1.169   1.440  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.673  -0.592   0.023  1.00  0.00           H  
HETATM   42  H10 UNL     1      -2.341  -0.779  -0.362  1.00  0.00           H  
HETATM   43  H11 UNL     1      -1.764   1.327   1.695  1.00  0.00           H  
HETATM   44  H12 UNL     1       0.945   1.342   1.989  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.132   0.436   4.127  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.659   0.395   3.781  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.434  -1.947   3.073  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.520  -1.885   4.639  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.540  -2.724   2.174  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.533  -1.857   3.439  1.00  0.00           H  
HETATM   51  H19 UNL     1       4.092   1.000   0.201  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.375   1.499  -0.685  1.00  0.00           H  
HETATM   53  H21 UNL     1       2.485   2.515   0.196  1.00  0.00           H  
HETATM   54  H22 UNL     1       2.082  -0.383  -1.666  1.00  0.00           H  
HETATM   55  H23 UNL     1       3.233   0.910  -2.147  1.00  0.00           H  
HETATM   56  H24 UNL     1       2.914  -2.657  -1.368  1.00  0.00           H  
HETATM   57  H25 UNL     1       4.711  -4.281  -1.840  1.00  0.00           H  
HETATM   58  H26 UNL     1       7.289  -4.108  -3.501  1.00  0.00           H  
HETATM   59  H27 UNL     1       7.405  -1.153  -2.673  1.00  0.00           H  
HETATM   60  H28 UNL     1       5.617   0.523  -2.201  1.00  0.00           H  
HETATM   61  H29 UNL     1      -4.558   0.157  -1.908  1.00  0.00           H  
HETATM   62  H30 UNL     1      -4.861   1.693  -3.647  1.00  0.00           H  
HETATM   63  H31 UNL     1      -4.204   2.976  -2.520  1.00  0.00           H  
HETATM   64  H32 UNL     1      -0.675   1.573  -3.683  1.00  0.00           H  
HETATM   65  H33 UNL     1      -1.795   0.331  -3.056  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   26   42
CONECT    6    7   43
CONECT    7    8    8    9
CONECT    9   10   13   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   18   51
CONECT   17   52   53
CONECT   18   19   54   55
CONECT   19   20   20   25
CONECT   20   21   56
CONECT   21   22   22   57
CONECT   22   23   24
CONECT   23   58
CONECT   24   25   25   59
CONECT   25   60
CONECT   26   27   27   28
CONECT   28   29   61
CONECT   29   30   62   63
CONECT   30   31   32   32
CONECT   31   64   65
END

HMDB0259345
     RDKit          3D
Tyr-pro-leu-gly-NH2
 65 66  0  0  0  0  0  0  0  0999 V2000
   -5.0834    1.9955    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    0.7167    1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481    1.0812    2.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.2516    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    0.1383    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410    0.5108    1.0658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -0.1583    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -1.1586    0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    0.2607    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -0.0075    3.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304   -1.4954    3.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624   -1.7785    2.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -0.6308    1.8533 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -0.5434    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -1.4758    0.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    0.5270   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967    1.5594    0.0673 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    0.0523   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246   -0.9476   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081   -2.2945   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9088   -3.2187   -1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -2.8030   -2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609   -3.7377   -2.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009   -1.4492   -2.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009   -0.5310   -2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902    1.1395   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    2.1504   -1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972    0.9657   -1.8984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381    1.9441   -2.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    2.0553   -3.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    1.2673   -3.4835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    2.8528   -4.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7310    2.5952    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130    1.8099    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053    2.6433    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6882    0.2328    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481    2.1387    2.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785    0.3698    3.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8159    1.1242    3.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913   -1.1686    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732   -0.5918    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -0.7790   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637    1.3266    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    1.3418    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    0.4357    4.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    0.3947    3.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -1.9475    3.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -1.8849    4.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404   -2.7236    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335   -1.8573    3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918    1.0001    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746    1.4987   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850    2.5152    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -0.3830   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    0.9104   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140   -2.6575   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -4.2811   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2889   -4.1084   -3.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4049   -1.1529   -2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    0.5226   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583    0.1573   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606    1.6926   -3.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    2.9756   -2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754    1.5733   -3.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    0.3308   -3.0557 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 13  9  1  0
 25 19  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
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 31 64  1  0
 31 65  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-N-[(C-hydroxycarbonimidoyl)methyl]-4-methylpentanimidate	HMDB
N-Tyr-mif-1	HMDB
Tyr-mif-1	HMDB
Tyrosyl-prolyl-leucyl-glycinamide	HMDB

Chemical Formula

C₂₂H₃₃N₅O₅

Average Molecular Weight

447.536

Monoisotopic Molecular Weight

447.248169183

IUPAC Name

2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-4-methylpentanamide

Traditional Name

2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-4-methylpentanamide

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NCC(N)=O

InChI Identifier

InChI=1S/C22H33N5O5/c1-13(2)10-17(20(30)25-12-19(24)29)26-21(31)18-4-3-9-27(18)22(32)16(23)11-14-5-7-15(28)8-6-14/h5-8,13,16-18,28H,3-4,9-12,23H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)

InChI Key

FEARKJXFXOBPLB-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
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Proline or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Pyrrolidine-2-carboxamide
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Primary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
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	0.18	ALOGPS
logP	-0.82	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	7.72	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	167.85 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	117.68 m³·mol⁻¹	ChemAxon
Polarizability	46.95 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	206.813	30932474
DeepCCS	[M-H]-	204.455	30932474
DeepCCS	[M-2H]-	238.649	30932474
DeepCCS	[M+Na]+	214.733	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.84 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7692 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.5 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1501.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	163.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	156.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	99.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	314.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	344.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	818.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	783.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	370.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1130.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	233.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	259.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	305.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	558.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	62.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyr-pro-leu-gly-NH2	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NCC(N)=O	4166.5	Standard polar	33892256
Tyr-pro-leu-gly-NH2	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NCC(N)=O	2806.6	Standard non polar	33892256
Tyr-pro-leu-gly-NH2	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NCC(N)=O	4129.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyr-pro-leu-gly-NH2,2TMS,isomer #1	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)NCC(N)=O	3926.6	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #1	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)NCC(N)=O	3513.6	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #1	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)NCC(N)=O	5856.4	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #10	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	3791.3	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #10	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	3665.7	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #10	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	5932.7	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #11	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	3931.7	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #11	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	3734.4	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #11	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	6052.7	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #12	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	3722.3	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #12	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	3550.2	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #12	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	6323.5	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #2	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NCC(=O)N[Si](C)(C)C	3881.6	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #2	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NCC(=O)N[Si](C)(C)C	3573.7	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #2	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NCC(=O)N[Si](C)(C)C	5633.8	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #3	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3815.4	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #3	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3465.2	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #3	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	6122.2	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(N)=O)[Si](C)(C)C	3853.3	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(N)=O)[Si](C)(C)C	3508.0	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(N)=O)[Si](C)(C)C	6012.1	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #5	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C	3883.4	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #5	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C	3651.2	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #5	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C	5837.5	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #6	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3818.6	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #6	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3538.8	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #6	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	6139.8	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(N)=O	3980.5	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(N)=O	3634.6	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(N)=O	6298.4	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #8	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C	3852.4	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #8	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C	3586.4	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #8	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C	6018.6	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #9	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	3779.8	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #9	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	3604.3	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TMS,isomer #9	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	5955.8	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #1	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C	3873.8	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #1	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C	3637.7	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #1	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C	5127.7	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #10	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C	3924.3	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #10	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C	3746.3	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #10	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C	5412.4	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #11	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	3762.3	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #11	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	3723.4	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #11	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	5301.8	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #12	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	3909.1	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #12	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	3783.3	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #12	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	5373.6	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #13	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3696.8	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #13	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3625.6	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #13	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	5590.1	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #14	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3917.1	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #14	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3666.2	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #14	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5815.0	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #15	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C	3911.9	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #15	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C	3699.6	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #15	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C	5725.9	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #16	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	3652.6	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #16	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	3687.4	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #16	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	5525.0	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #17	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	3818.9	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #17	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	3738.9	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #17	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	5611.3	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #18	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3810.0	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #18	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3758.5	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #18	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5604.6	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #2	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3807.5	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #2	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3543.6	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #2	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	5495.0	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(N)=O	3979.0	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(N)=O	3624.6	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(N)=O	5618.0	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C	3824.8	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C	3569.5	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C	5392.0	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #5	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3770.0	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #5	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3591.2	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #5	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	5307.3	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #6	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	3768.1	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #6	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	3632.9	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #6	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	5290.0	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	3918.9	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	3700.8	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	5366.2	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #8	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3727.1	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #8	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3536.0	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #8	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	5744.7	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #9	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3785.7	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #9	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3675.0	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TMS,isomer #9	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	5237.1	Standard polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #1	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3788.1	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #1	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3674.3	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #1	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4743.2	Standard polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #10	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3834.9	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #10	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3732.2	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #10	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5085.4	Standard polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #11	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3685.5	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #11	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3768.0	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #11	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4823.2	Standard polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #12	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3830.1	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #12	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3801.1	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #12	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4879.9	Standard polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #13	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3898.3	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #13	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3776.6	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #13	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4921.6	Standard polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #14	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	3888.8	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #14	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	3826.6	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #14	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	4988.9	Standard polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #15	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	4010.2	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #15	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	3869.2	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #15	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	5046.3	Standard polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #16	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3819.5	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #16	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3819.5	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #16	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4945.7	Standard polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #17	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3866.8	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #17	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3741.8	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #17	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5346.6	Standard polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #18	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	3763.4	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #18	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	3785.4	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #18	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	5247.2	Standard polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #2	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C	3932.3	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #2	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C	3727.7	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #2	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C	4892.5	Standard polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	3770.2	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	3712.7	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	4790.2	Standard polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	3919.1	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	3761.3	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	4843.4	Standard polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #5	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3726.3	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #5	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3624.3	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #5	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	5116.1	Standard polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #6	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3938.5	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #6	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3656.5	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #6	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5288.8	Standard polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C	3941.9	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C	3679.9	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C	5217.3	Standard polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #8	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3698.2	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #8	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3675.9	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #8	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	5039.7	Standard polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #9	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3832.2	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #9	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3719.7	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,4TMS,isomer #9	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	5089.1	Standard polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3718.4	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3768.4	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4444.1	Standard polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #10	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3872.7	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #10	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3874.4	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #10	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4587.7	Standard polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #11	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4010.5	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #11	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3903.0	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #11	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4628.0	Standard polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #12	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3996.8	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #12	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3922.2	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #12	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4696.9	Standard polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #2	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3857.0	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #2	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3800.3	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #2	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4477.8	Standard polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #3	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3910.5	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #3	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3770.8	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #3	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4520.5	Standard polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	3913.5	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	3812.6	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	4574.0	Standard polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #5	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	4053.1	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #5	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	3849.4	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #5	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	4615.2	Standard polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #6	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3846.8	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #6	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3815.8	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #6	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4532.8	Standard polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #7	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3928.2	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #7	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3742.9	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #7	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4954.3	Standard polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #8	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3823.7	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #8	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3788.5	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #8	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4842.5	Standard polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #9	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3776.1	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #9	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3871.9	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,5TMS,isomer #9	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4552.7	Standard polar	33892256
Tyr-pro-leu-gly-NH2,6TMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3821.5	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,6TMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3875.3	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,6TMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4231.7	Standard polar	33892256
Tyr-pro-leu-gly-NH2,6TMS,isomer #2	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3917.9	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,6TMS,isomer #2	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3874.3	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,6TMS,isomer #2	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4266.0	Standard polar	33892256
Tyr-pro-leu-gly-NH2,6TMS,isomer #3	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4046.6	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,6TMS,isomer #3	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3897.4	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,6TMS,isomer #3	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4290.6	Standard polar	33892256
Tyr-pro-leu-gly-NH2,6TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4037.5	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,6TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3919.9	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,6TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4352.2	Standard polar	33892256
Tyr-pro-leu-gly-NH2,6TMS,isomer #5	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4013.5	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,6TMS,isomer #5	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3979.9	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,6TMS,isomer #5	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4353.9	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #1	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)NCC(N)=O	4445.7	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #1	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)NCC(N)=O	3878.7	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #1	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)NCC(N)=O	5749.2	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #10	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4324.3	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #10	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3994.9	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #10	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5696.2	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #11	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4431.8	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #11	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4048.8	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #11	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5752.2	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #12	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4259.1	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #12	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3901.8	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #12	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	6110.3	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #2	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	4422.8	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #2	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	3919.8	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #2	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	5519.7	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #3	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4357.2	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #3	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3826.5	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #3	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5980.3	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	4386.8	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	3856.1	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	5903.6	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #5	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	4382.2	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #5	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	4002.2	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #5	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	5562.2	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #6	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4330.3	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #6	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3906.6	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #6	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5897.8	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(N)=O	4451.6	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(N)=O	3963.1	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(N)=O	6013.9	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #8	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	4357.6	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #8	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	3946.1	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #8	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	5825.0	Standard polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #9	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4287.7	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #9	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3946.4	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,2TBDMS,isomer #9	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5704.1	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #1	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	4598.3	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #1	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	4122.6	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #1	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	5099.6	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #10	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	4622.1	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #10	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	4203.4	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #10	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	5231.4	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #11	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4448.6	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #11	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4203.7	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #11	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5152.4	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #12	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4592.5	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #12	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4246.3	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #12	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5185.1	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #13	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4404.6	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #13	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4130.3	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #13	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5456.8	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #14	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4597.0	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #14	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4139.0	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #14	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5576.5	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #15	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	4613.9	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #15	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	4162.4	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #15	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	5540.4	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #16	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4377.1	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #16	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4158.7	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #16	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5364.5	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #17	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4518.1	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #17	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4195.5	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #17	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5380.3	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #18	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4545.2	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #18	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4217.2	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #18	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5391.2	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #2	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4550.7	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #2	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4047.7	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #2	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5422.1	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(N)=O	4690.4	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(N)=O	4087.8	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(N)=O	5492.6	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	4580.6	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	4068.4	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	5373.1	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #5	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4508.5	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #5	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4067.7	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #5	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5253.4	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #6	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4542.1	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #6	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4102.5	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #6	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5251.3	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4654.9	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4149.7	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5266.3	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #8	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4492.4	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #8	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4037.5	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #8	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5681.0	Standard polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #9	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4415.7	Semi standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #9	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4161.5	Standard non polar	33892256
Tyr-pro-leu-gly-NH2,3TBDMS,isomer #9	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5100.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tyr-pro-leu-gly-NH2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0019-2961000000-18450b05796047dabc79	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyr-pro-leu-gly-NH2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyr-pro-leu-gly-NH2 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyr-pro-leu-gly-NH2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyr-pro-leu-gly-NH2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyr-pro-leu-gly-NH2 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyr-pro-leu-gly-NH2 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyr-pro-leu-gly-NH2 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyr-pro-leu-gly-NH2 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyr-pro-leu-gly-NH2 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyr-pro-leu-gly-NH2 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyr-pro-leu-gly-NH2 GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

2636717

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3391947

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 Tyr-pro-leu-gly-NH2 (HMDB0259345)

MOL for HMDB0259345 (Tyr-pro-leu-gly-NH2)

3D MOL for HMDB0259345 (Tyr-pro-leu-gly-NH2)

3D SDF for HMDB0259345 (Tyr-pro-leu-gly-NH2)

3D-SDF for HMDB0259345 (Tyr-pro-leu-gly-NH2)

PDB for HMDB0259345 (Tyr-pro-leu-gly-NH2)

3D PDB for HMDB0259345 (Tyr-pro-leu-gly-NH2)

SMILES for HMDB0259345 (Tyr-pro-leu-gly-NH2)

INCHI for HMDB0259345 (Tyr-pro-leu-gly-NH2)

Structure for HMDB0259345 (Tyr-pro-leu-gly-NH2)

3D Structure for HMDB0259345 (Tyr-pro-leu-gly-NH2)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra