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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:00:11 UTC

Update Date

2021-09-26 23:03:44 UTC

HMDB ID

HMDB0251632

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tyr-D-thr-gly-phe-leu-thr

Description

Tyr-D-thr-gly-phe-leu-thr 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-D-thr-gly-phe-leu-thr. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tyr-d-thr-gly-phe-leu-thr is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tyr-D-thr-gly-phe-leu-thr 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

  Mrv1652309112111002D          

 50 51  0  0  0  0            999 V2000
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7197  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    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
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 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 46 49  1  0  0  0  0
 41 50  1  0  0  0  0
M  END

HMDB0251632
     RDKit          3D
Tyr-D-thr-gly-phe-leu-thr
 98 99  0  0  0  0  0  0  0  0999 V2000
   -6.0571   -1.6066   -1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 74  1  0
 25 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 32 81  1  0
 33 82  1  0
 35 83  1  0
 36 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 43 91  1  0
 44 92  1  0
 47 93  1  0
 48 94  1  0
 49 95  1  0
 49 96  1  0
 49 97  1  0
 50 98  1  0
M  END

  Mrv1652309112111002D          

 50 51  0  0  0  0            999 V2000
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 46 49  1  0  0  0  0
 41 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251632

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H48N6O10/c1-18(2)14-25(32(47)40-29(20(4)42)34(49)50)38-31(46)26(16-21-8-6-5-7-9-21)37-27(44)17-36-33(48)28(19(3)41)39-30(45)24(35)15-22-10-12-23(43)13-11-22/h5-13,18-20,24-26,28-29,41-43H,14-17,35H2,1-4H3,(H,36,48)(H,37,44)(H,38,46)(H,39,45)(H,40,47)(H,49,50)

> <INCHI_KEY>
WJEFCEUSQYDJIF-UHFFFAOYSA-N

> <FORMULA>
C34H48N6O10

> <MOLECULAR_WEIGHT>
700.79

> <EXACT_MASS>
700.34319177

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.42051769143328

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-3.093744187269986

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.507433238474697

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5642380262621214

> <JCHEM_PKA_STRONGEST_BASIC>
7.726918481008842

> <JCHEM_POLAR_SURFACE_AREA>
269.51

> <JCHEM_REFRACTIVITY>
179.30790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251632
     RDKit          3D
Tyr-D-thr-gly-phe-leu-thr
 98 99  0  0  0  0  0  0  0  0999 V2000
   -6.0571   -1.6066   -1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673   -2.1674   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -3.6912   -1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -1.9130   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374   -0.4824    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    0.2706   -0.8721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    0.5162   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340    0.0745   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    1.2823   -2.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305    2.7631   -1.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    3.4148   -1.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    3.8140   -2.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376    4.4638   -2.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977    4.7316   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029    4.3267   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929    3.6771   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.8308   -2.3647 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    0.0763   -3.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -0.1913   -4.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -0.4548   -4.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -0.1920   -3.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -0.6348   -2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -1.2793   -1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077   -0.3050   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544   -0.8969   -0.0401 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -1.9955    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516   -2.5031   -0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283   -2.5627    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891   -3.8668    1.7189 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491   -1.6211    2.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5404   -1.2544    2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8085   -0.1006    1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1321    0.2641    1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1876   -0.4824    1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5372   -0.1644    1.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9534   -1.6548    2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6263   -1.9934    2.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    1.1507   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573    1.9593   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664    1.5684   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408    0.2402    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    1.3999    0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3239   -0.2751    1.9300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3897    0.4442    2.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3241    0.4324    4.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147   -0.1679    4.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2900    1.0999    4.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7754   -0.0374    2.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0881   -1.4221    2.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9602    0.1309    0.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0648   -0.4777   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5765   -2.0093   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6970   -1.9051   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -1.8891   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5461   -3.9541   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537   -3.9616   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049   -4.1948   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -2.3821    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -2.4340   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214   -0.5776    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339    0.6801   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    1.0661   -2.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    3.2911   -2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    3.0263   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4313    3.6256   -3.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781    4.7808   -3.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650    5.2502   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360    4.5336    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    3.3767    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    1.0939   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -1.5907   -4.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -0.1783   -5.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.3606   -3.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153   -0.8173   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464   -0.4456    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -2.7364    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650   -4.4130    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -4.4104    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138   -2.0658    3.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -0.6981    2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139    0.5436    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3295    1.1845    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0385   -0.4795    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7724   -2.2562    2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888   -2.8947    3.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039    1.4674   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    2.5751    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    1.3272   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    2.6577   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645    2.5259   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1018   -1.2408    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3377    1.4926    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6186    2.0373    4.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4912    0.6431    2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9152   -1.4546    3.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2512   -1.9944    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5123   -2.0115    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5540    0.9181    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 24 38  1  0
 38 39  1  0
 38 40  1  0
  5 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 44 48  1  0
 48 49  1  0
 48 50  1  0
 16 11  1  0
 37 31  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  6 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 12 65  1  0
 13 66  1  0
 14 67  1  0
 15 68  1  0
 16 69  1  0
 17 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 24 74  1  0
 25 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 32 81  1  0
 33 82  1  0
 35 83  1  0
 36 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 43 91  1  0
 44 92  1  0
 47 93  1  0
 48 94  1  0
 49 95  1  0
 49 96  1  0
 49 97  1  0
 50 98  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      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.670 -19.250   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      13.337 -21.560   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.669 -23.100   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      17.338 -20.790   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.672 -23.100   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      21.339 -21.560   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      22.673 -19.250   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      25.340 -20.790   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      26.674 -23.100   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      26.674 -18.480   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      29.341 -21.560   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      38.677 -23.870   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      32.008 -23.100   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   16                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    5   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   19   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   46                                                            
CONECT   50   41                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

COMPND    HMDB0251633
HETATM    1  C1  UNL     1      -3.520   1.744   3.698  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.653   1.441   2.181  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.996   2.209   1.884  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.487   2.005   1.495  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.178   1.818   0.059  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.868   0.520  -0.384  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.530  -0.720  -0.857  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.765  -0.947  -1.855  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.037  -1.946  -0.145  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.500  -2.120   0.029  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.366  -2.156  -1.163  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.129  -2.876  -2.302  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.030  -3.006  -3.305  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.297  -2.391  -3.215  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.575  -1.652  -2.069  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.646  -1.530  -1.069  1.00  0.00           C  
HETATM   17  N2  UNL     1      -1.563  -1.811   1.213  1.00  0.00           N  
HETATM   18  C15 UNL     1      -1.147  -1.697   2.420  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.871  -2.362   3.386  1.00  0.00           O  
HETATM   20  C16 UNL     1      -0.038  -0.986   3.072  1.00  0.00           C  
HETATM   21  N3  UNL     1       1.121  -0.641   2.434  1.00  0.00           N  
HETATM   22  C17 UNL     1       1.674   0.055   1.309  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.968   0.579   0.483  1.00  0.00           O  
HETATM   24  C18 UNL     1       3.116   0.056   1.295  1.00  0.00           C  
HETATM   25  N4  UNL     1       4.032  -0.298   0.344  1.00  0.00           N  
HETATM   26  C19 UNL     1       4.677  -1.576   0.391  1.00  0.00           C  
HETATM   27  O4  UNL     1       4.266  -2.482   1.221  1.00  0.00           O  
HETATM   28  C20 UNL     1       5.882  -1.958  -0.415  1.00  0.00           C  
HETATM   29  N5  UNL     1       6.238  -3.323  -0.181  1.00  0.00           N  
HETATM   30  C21 UNL     1       6.839  -0.944   0.145  1.00  0.00           C  
HETATM   31  C22 UNL     1       8.229  -0.874  -0.096  1.00  0.00           C  
HETATM   32  C23 UNL     1       9.014  -1.236   1.061  1.00  0.00           C  
HETATM   33  C24 UNL     1      10.375  -1.080   0.996  1.00  0.00           C  
HETATM   34  C25 UNL     1      11.049  -0.607  -0.102  1.00  0.00           C  
HETATM   35  O5  UNL     1      12.400  -0.428  -0.162  1.00  0.00           O  
HETATM   36  C26 UNL     1      10.255  -0.255  -1.241  1.00  0.00           C  
HETATM   37  C27 UNL     1       8.875  -0.396  -1.189  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.638   1.357   1.991  1.00  0.00           C  
HETATM   39  C29 UNL     1       2.469   2.040   2.778  1.00  0.00           C  
HETATM   40  O6  UNL     1       3.942   2.292   1.026  1.00  0.00           O  
HETATM   41  C30 UNL     1      -2.997   2.498  -0.999  1.00  0.00           C  
HETATM   42  O7  UNL     1      -2.562   3.502  -1.568  1.00  0.00           O  
HETATM   43  N6  UNL     1      -4.250   1.906  -1.331  1.00  0.00           N  
HETATM   44  C31 UNL     1      -5.109   2.403  -2.389  1.00  0.00           C  
HETATM   45  C32 UNL     1      -6.460   2.435  -1.967  1.00  0.00           C  
HETATM   46  O8  UNL     1      -6.963   2.891  -0.924  1.00  0.00           O  
HETATM   47  O9  UNL     1      -7.447   1.879  -2.849  1.00  0.00           O  
HETATM   48  C33 UNL     1      -4.771   1.904  -3.754  1.00  0.00           C  
HETATM   49  C34 UNL     1      -4.829   0.407  -3.993  1.00  0.00           C  
HETATM   50  O10 UNL     1      -3.470   2.278  -4.119  1.00  0.00           O  
HETATM   51  H1  UNL     1      -3.264   2.810   3.815  1.00  0.00           H  
HETATM   52  H2  UNL     1      -2.566   1.203   3.986  1.00  0.00           H  
HETATM   53  H3  UNL     1      -4.339   1.374   4.278  1.00  0.00           H  
HETATM   54  H4  UNL     1      -3.861   0.403   2.030  1.00  0.00           H  
HETATM   55  H5  UNL     1      -5.513   1.731   1.080  1.00  0.00           H  
HETATM   56  H6  UNL     1      -5.610   2.028   2.849  1.00  0.00           H  
HETATM   57  H7  UNL     1      -4.858   3.279   1.693  1.00  0.00           H  
HETATM   58  H8  UNL     1      -1.568   1.623   2.033  1.00  0.00           H  
HETATM   59  H9  UNL     1      -2.418   3.143   1.772  1.00  0.00           H  
HETATM   60  H10 UNL     1      -1.191   2.487  -0.034  1.00  0.00           H  
HETATM   61  H11 UNL     1      -0.991   1.076  -1.308  1.00  0.00           H  
HETATM   62  H12 UNL     1      -1.587  -2.872  -0.614  1.00  0.00           H  
HETATM   63  H13 UNL     1      -3.957  -1.414   0.749  1.00  0.00           H  
HETATM   64  H14 UNL     1      -3.666  -3.102   0.585  1.00  0.00           H  
HETATM   65  H15 UNL     1      -3.164  -3.366  -2.430  1.00  0.00           H  
HETATM   66  H16 UNL     1      -4.864  -3.515  -4.238  1.00  0.00           H  
HETATM   67  H17 UNL     1      -7.035  -2.461  -4.006  1.00  0.00           H  
HETATM   68  H18 UNL     1      -7.575  -1.198  -2.072  1.00  0.00           H  
HETATM   69  H19 UNL     1      -5.869  -0.940  -0.208  1.00  0.00           H  
HETATM   70  H20 UNL     1      -1.657  -3.157   1.354  1.00  0.00           H  
HETATM   71  H21 UNL     1      -0.517   0.040   3.405  1.00  0.00           H  
HETATM   72  H22 UNL     1       0.203  -1.371   4.112  1.00  0.00           H  
HETATM   73  H23 UNL     1       2.016  -1.248   2.954  1.00  0.00           H  
HETATM   74  H24 UNL     1       3.361  -0.706   2.179  1.00  0.00           H  
HETATM   75  H25 UNL     1       4.341   0.304  -0.496  1.00  0.00           H  
HETATM   76  H26 UNL     1       5.668  -1.762  -1.493  1.00  0.00           H  
HETATM   77  H27 UNL     1       6.935  -3.519   0.534  1.00  0.00           H  
HETATM   78  H28 UNL     1       6.324  -3.942  -1.029  1.00  0.00           H  
HETATM   79  H29 UNL     1       6.309   0.058  -0.171  1.00  0.00           H  
HETATM   80  H30 UNL     1       6.569  -0.919   1.251  1.00  0.00           H  
HETATM   81  H31 UNL     1       8.568  -1.605   1.946  1.00  0.00           H  
HETATM   82  H32 UNL     1      10.977  -1.386   1.862  1.00  0.00           H  
HETATM   83  H33 UNL     1      12.767   0.502   0.141  1.00  0.00           H  
HETATM   84  H34 UNL     1      10.775   0.128  -2.125  1.00  0.00           H  
HETATM   85  H35 UNL     1       8.337  -0.109  -2.063  1.00  0.00           H  
HETATM   86  H36 UNL     1       4.420   1.181   2.697  1.00  0.00           H  
HETATM   87  H37 UNL     1       2.902   3.000   3.135  1.00  0.00           H  
HETATM   88  H38 UNL     1       1.670   2.207   2.036  1.00  0.00           H  
HETATM   89  H39 UNL     1       2.172   1.382   3.601  1.00  0.00           H  
HETATM   90  H40 UNL     1       4.684   2.875   1.345  1.00  0.00           H  
HETATM   91  H41 UNL     1      -4.559   1.050  -0.839  1.00  0.00           H  
HETATM   92  H42 UNL     1      -4.742   3.509  -2.468  1.00  0.00           H  
HETATM   93  H43 UNL     1      -7.926   1.032  -2.660  1.00  0.00           H  
HETATM   94  H44 UNL     1      -5.463   2.378  -4.477  1.00  0.00           H  
HETATM   95  H45 UNL     1      -4.336  -0.087  -3.112  1.00  0.00           H  
HETATM   96  H46 UNL     1      -5.864   0.093  -4.209  1.00  0.00           H  
HETATM   97  H47 UNL     1      -4.170   0.183  -4.834  1.00  0.00           H  
HETATM   98  H48 UNL     1      -2.877   1.675  -3.523  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3    4   54
CONECT    3   55   56   57
CONECT    4    5   58   59
CONECT    5    6   41   60
CONECT    6    7   61
CONECT    7    8    8    9
CONECT    9   10   17   62
CONECT   10   11   63   64
CONECT   11   12   12   16
CONECT   12   13   65
CONECT   13   14   14   66
CONECT   14   15   67
CONECT   15   16   16   68
CONECT   16   69
CONECT   17   18   70
CONECT   18   19   19   20
CONECT   20   21   71   72
CONECT   21   22   73
CONECT   22   23   23   24
CONECT   24   25   38   74
CONECT   25   26   75
CONECT   26   27   27   28
CONECT   28   29   30   76
CONECT   29   77   78
CONECT   30   31   79   80
CONECT   31   32   32   37
CONECT   32   33   81
CONECT   33   34   34   82
CONECT   34   35   36
CONECT   35   83
CONECT   36   37   37   84
CONECT   37   85
CONECT   38   39   40   86
CONECT   39   87   88   89
CONECT   40   90
CONECT   41   42   42   43
CONECT   43   44   91
CONECT   44   45   48   92
CONECT   45   46   46   47
CONECT   47   93
CONECT   48   49   50   94
CONECT   49   95   96   97
CONECT   50   98
END

HMDB0251632
     RDKit          3D
Tyr-D-thr-gly-phe-leu-thr
 98 99  0  0  0  0  0  0  0  0999 V2000
   -6.0571   -1.6066   -1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673   -2.1674   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -3.6912   -1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -1.9130   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374   -0.4824    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    0.2706   -0.8721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    0.5162   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340    0.0745   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    1.2823   -2.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305    2.7631   -1.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    3.4148   -1.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    3.8140   -2.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376    4.4638   -2.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977    4.7316   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029    4.3267   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929    3.6771   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.8308   -2.3647 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    0.0763   -3.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -0.1913   -4.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -0.4548   -4.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -0.1920   -3.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -0.6348   -2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -1.2793   -1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077   -0.3050   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544   -0.8969   -0.0401 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -1.9955    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516   -2.5031   -0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283   -2.5627    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891   -3.8668    1.7189 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491   -1.6211    2.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5404   -1.2544    2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8085   -0.1006    1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1321    0.2641    1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1876   -0.4824    1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5372   -0.1644    1.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9534   -1.6548    2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6263   -1.9934    2.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    1.1507   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573    1.9593   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664    1.5684   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408    0.2402    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    1.3999    0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3239   -0.2751    1.9300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3897    0.4442    2.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3241    0.4324    4.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147   -0.1679    4.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2900    1.0999    4.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7754   -0.0374    2.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0881   -1.4221    2.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9602    0.1309    0.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0648   -0.4777   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5765   -2.0093   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6970   -1.9051   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -1.8891   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5461   -3.9541   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537   -3.9616   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049   -4.1948   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -2.3821    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -2.4340   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214   -0.5776    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339    0.6801   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    1.0661   -2.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    3.2911   -2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    3.0263   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4313    3.6256   -3.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781    4.7808   -3.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650    5.2502   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360    4.5336    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    3.3767    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    1.0939   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -1.5907   -4.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -0.1783   -5.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.3606   -3.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153   -0.8173   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464   -0.4456    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -2.7364    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650   -4.4130    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -4.4104    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138   -2.0658    3.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -0.6981    2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139    0.5436    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3295    1.1845    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0385   -0.4795    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7724   -2.2562    2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888   -2.8947    3.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039    1.4674   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    2.5751    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    1.3272   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    2.6577   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645    2.5259   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1018   -1.2408    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3377    1.4926    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6186    2.0373    4.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4912    0.6431    2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9152   -1.4546    3.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2512   -1.9944    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5123   -2.0115    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5540    0.9181    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 24 38  1  0
 38 39  1  0
 38 40  1  0
  5 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 44 48  1  0
 48 49  1  0
 48 50  1  0
 16 11  1  0
 37 31  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  6 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 12 65  1  0
 13 66  1  0
 14 67  1  0
 15 68  1  0
 16 69  1  0
 17 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 24 74  1  0
 25 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 32 81  1  0
 33 82  1  0
 35 83  1  0
 36 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 43 91  1  0
 44 92  1  0
 47 93  1  0
 48 94  1  0
 49 95  1  0
 49 96  1  0
 49 97  1  0
 50 98  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₄H₄₈N₆O₁₀

Average Molecular Weight

700.79

Monoisotopic Molecular Weight

700.34319177

IUPAC Name

2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-3-hydroxybutanoic acid

Traditional Name

2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-3-hydroxybutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)NC(C(C)O)C(O)=O

InChI Identifier

InChI=1S/C34H48N6O10/c1-18(2)14-25(32(47)40-29(20(4)42)34(49)50)38-31(46)26(16-21-8-6-5-7-9-21)37-27(44)17-36-33(48)28(19(3)41)39-30(45)24(35)15-22-10-12-23(43)13-11-22/h5-13,18-20,24-26,28-29,41-43H,14-17,35H2,1-4H3,(H,36,48)(H,37,44)(H,38,46)(H,39,45)(H,40,47)(H,49,50)

InChI Key

WJEFCEUSQYDJIF-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
Tyrosine or derivatives
Phenylalanine or derivatives
Leucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Aralkylamine
Fatty acyl
Benzenoid
Monocyclic benzene moiety
N-acyl-amine
Fatty amide
Hydroxy acid
Secondary alcohol
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Primary amine
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Amine
Organooxygen compound
Alcohol
Organic oxygen compound
Primary aliphatic amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.8	ALOGPS
logP	-3.1	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	7.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	269.51 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	179.31 m³·mol⁻¹	ChemAxon
Polarizability	72.42 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	254.444	30932474
DeepCCS	[M-H]-	252.62	30932474
DeepCCS	[M-2H]-	285.862	30932474
DeepCCS	[M+Na]+	260.05	30932474
AllCCS	[M+H]+	262.2	32859911
AllCCS	[M+H-H2O]+	261.8	32859911
AllCCS	[M+NH4]+	262.5	32859911
AllCCS	[M+Na]+	262.6	32859911
AllCCS	[M-H]-	243.0	32859911
AllCCS	[M+Na-2H]-	247.2	32859911
AllCCS	[M+HCOO]-	251.8	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)C(=O)NC(C(=O)O)C(C)O	5512.0	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)C(=O)NC(C(=O)O)C(C)O	4686.3	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)C(=O)NC(C(=O)O)C(C)O	8934.8	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	5405.6	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	4699.5	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	9162.5	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	5453.1	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	4671.3	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	9157.4	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	5463.5	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	4681.0	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	9160.5	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	5416.4	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	4642.1	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	9147.8	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)C(=O)NC(C(=O)O)C(C)O	5573.9	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)C(=O)NC(C(=O)O)C(C)O	4729.5	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)C(=O)NC(C(=O)O)C(C)O	8765.4	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #6	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C	5368.4	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #6	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C	4690.3	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #6	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C	9245.3	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #7	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	5392.7	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #7	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	4741.6	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #7	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	9282.9	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #8	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	5443.7	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #8	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	4745.2	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #8	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	9220.8	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #9	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	5357.2	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #9	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	4731.8	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TMS,isomer #9	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	9053.5	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	5401.4	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	4653.1	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	8418.3	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	5323.3	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	4627.9	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	8589.9	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #11	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	5354.0	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #11	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	4648.2	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #11	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	8620.3	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #12	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	5460.6	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #12	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	4699.7	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #12	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	8207.1	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #13	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)[Si](C)(C)C	5293.4	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #13	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)[Si](C)(C)C	4679.6	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #13	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)[Si](C)(C)C	8668.1	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #14	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	5314.8	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #14	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	4710.9	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #14	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	8703.4	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #15	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	5356.5	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #15	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	4711.7	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #15	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	8656.6	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #16	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	5309.1	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #16	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	4693.0	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #16	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	8515.8	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #17	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	5340.4	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #17	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	4678.5	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #17	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	8595.3	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #18	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C	5332.7	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #18	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C	4625.1	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #18	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C	8600.7	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #19	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	5471.8	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #19	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	4704.1	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #19	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	8198.8	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	5379.2	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	4631.8	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	8390.4	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #20	CC(C)CC(C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C	5307.8	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #20	CC(C)CC(C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C	4683.0	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #20	CC(C)CC(C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C	8669.7	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #21	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	5325.3	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #21	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	4716.7	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #21	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	8704.5	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #22	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	5370.0	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #22	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	4719.1	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #22	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	8659.2	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #23	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	5302.6	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #23	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	4705.2	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #23	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	8497.1	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #24	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C)[Si](C)(C)C	5363.6	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #24	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C)[Si](C)(C)C	4673.8	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #24	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C)[Si](C)(C)C	8617.7	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #25	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	5427.7	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #25	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	4677.3	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #25	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	8172.8	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #26	CC(C)CC(C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C	5260.1	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #26	CC(C)CC(C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C	4658.5	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #26	CC(C)CC(C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C	8638.3	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #27	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	5282.0	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #27	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	4688.9	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #27	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	8675.3	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #28	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	5323.8	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #28	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	4694.4	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #28	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	8629.9	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #29	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	5250.1	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #29	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	4683.5	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #29	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	8466.8	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	5415.2	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	4657.4	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	8419.3	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #30	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O)[Si](C)(C)C	5286.7	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #30	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O)[Si](C)(C)C	4661.4	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #30	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O)[Si](C)(C)C	8612.4	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #31	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)[Si](C)(C)C	5386.7	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #31	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)[Si](C)(C)C	4721.0	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #31	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)[Si](C)(C)C	8267.6	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #32	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	5410.0	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #32	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	4756.8	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #32	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	8301.8	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #33	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	5454.3	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #33	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	4766.6	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #33	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	8250.1	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #34	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	5391.7	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #34	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	4746.9	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #34	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	8212.5	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #35	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(C)O)C(=O)NC(C(=O)O)C(C)O	5520.8	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #35	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(C)O)C(=O)NC(C(=O)O)C(C)O	4802.8	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #35	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(C)O)C(=O)NC(C(=O)O)C(C)O	8327.4	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #36	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	5419.8	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #36	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	4730.5	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #36	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(C)O)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	8193.8	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #37	CC(C)CC(C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C	5290.1	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #37	CC(C)CC(C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C	4717.9	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #37	CC(C)CC(C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C	8648.9	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #38	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)[Si](C)(C)C	5271.9	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #38	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)[Si](C)(C)C	4743.3	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #38	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)[Si](C)(C)C	8760.9	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #39	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)[Si](C)(C)C	5281.3	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #39	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)[Si](C)(C)C	4762.1	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #39	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)[Si](C)(C)C	8708.9	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(C)O)C(=O)NC(C(=O)O)C(C)O	5504.9	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(C)O)C(=O)NC(C(=O)O)C(C)O	4707.9	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(C)O)C(=O)NC(C(=O)O)C(C)O	8051.4	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #40	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	5233.0	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #40	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4741.3	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #40	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	8554.3	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #41	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	5309.4	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #41	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	4776.4	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #41	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	8745.1	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #42	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	5250.2	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #42	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	4774.2	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #42	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	8586.3	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #43	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	5295.1	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #43	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	4753.6	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #43	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	8680.3	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #44	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	5276.7	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #44	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	4784.1	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #44	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	8550.4	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #45	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	5330.6	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #45	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	4758.8	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #45	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	8636.6	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #46	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	5251.3	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #46	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	4738.3	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #46	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	8479.2	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #5	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)[Si](C)(C)C	5329.9	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #5	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)[Si](C)(C)C	4685.8	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #5	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)[Si](C)(C)C	8473.4	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	5362.2	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	4722.4	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	8508.6	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #7	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	5404.2	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #7	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	4727.1	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #7	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	8462.9	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #8	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	5328.5	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #8	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	4709.4	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #8	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	8307.4	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #9	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	5376.2	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #9	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	4684.8	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,2TMS,isomer #9	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(C)O)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	8400.5	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(C)O)C(=O)NC(C(=O)O)C(C)O	5744.7	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(C)O)C(=O)NC(C(=O)O)C(C)O	4845.9	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(C)O)C(=O)NC(C(=O)O)C(C)O	8784.4	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C(C)(C)C	5638.9	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C(C)(C)C	4847.9	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #10	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C(C)(C)C	8938.9	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O)C(C)O	5682.2	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O)C(C)O	4832.3	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O)C(C)O	8977.2	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C	5686.9	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C	4844.4	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C	8980.0	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O	5661.5	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O	4809.1	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O	8939.7	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(C)O)C(=O)NC(C(=O)O)C(C)O	5732.8	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(C)O)C(=O)NC(C(=O)O)C(C)O	4887.8	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(C)O)C(=O)NC(C(=O)O)C(C)O	8570.4	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #6	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C(C)(C)C	5629.3	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #6	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C(C)(C)C	4839.6	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #6	CC(C)CC(C(=O)NC(C(=O)O)C(C)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C(C)(C)C	8999.0	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #7	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O)C(C)O	5650.4	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #7	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O)C(C)O	4881.7	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #7	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O)C(C)O	9023.5	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #8	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O)C(C)O	5681.6	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #8	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O)C(C)O	4874.3	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #8	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O)C(C)O	9005.5	Standard polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #9	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O)C(C)O	5608.3	Semi standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #9	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O)C(C)O	4872.4	Standard non polar	33892256
Tyr-D-thr-gly-phe-leu-thr,1TBDMS,isomer #9	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O)C(C)O	8843.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyr-D-thr-gly-phe-leu-thr 10V, Positive-QTOF	splash10-0f89-0740389800-6b22d3c0e7813c691cb3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyr-D-thr-gly-phe-leu-thr 20V, Positive-QTOF	splash10-0udu-2834290000-ec1aa72fb0f29ab35ea3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyr-D-thr-gly-phe-leu-thr 40V, Positive-QTOF	splash10-059l-4911100000-e29b68c6e37082efc382	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyr-D-thr-gly-phe-leu-thr 10V, Negative-QTOF	splash10-01qa-0010029000-d646f3d8749ef3f0378d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyr-D-thr-gly-phe-leu-thr 20V, Negative-QTOF	splash10-000i-1451496000-a24f5a3ececa368a236d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyr-D-thr-gly-phe-leu-thr 40V, Negative-QTOF	splash10-02ti-3911210000-7ac0d4f57a22644728e3	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

13277411

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14019942

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-D-thr-gly-phe-leu-thr (HMDB0251632)

MOL for HMDB0251632 (Tyr-D-thr-gly-phe-leu-thr)

3D MOL for HMDB0251632 (Tyr-D-thr-gly-phe-leu-thr)

3D SDF for HMDB0251632 (Tyr-D-thr-gly-phe-leu-thr)

3D-SDF for HMDB0251632 (Tyr-D-thr-gly-phe-leu-thr)

PDB for HMDB0251632 (Tyr-D-thr-gly-phe-leu-thr)

3D PDB for HMDB0251632 (Tyr-D-thr-gly-phe-leu-thr)

SMILES for HMDB0251632 (Tyr-D-thr-gly-phe-leu-thr)

INCHI for HMDB0251632 (Tyr-D-thr-gly-phe-leu-thr)

Structure for HMDB0251632 (Tyr-D-thr-gly-phe-leu-thr)

3D Structure for HMDB0251632 (Tyr-D-thr-gly-phe-leu-thr)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra

NMR Spectra